dialign_package/0000755017777600135610000000000010430620072015106 5ustar nobodydialign00000000000000dialign_package/src/0000755017777600135610000000000010430615031015674 5ustar nobodydialign00000000000000dialign_package/src/regex.c0000644017777600135610000001247610206406467017200 0ustar nobodydialign00000000000000 /*******************\ * * * DIALIGN 2 * * * * regex.c * * * \*******************/ #include #include #include #include #include #include "define.h" #include "dialign.h" #include "alig_graph_closure.h" extern float max_mot_offset , mot_offset_factor , mot_factor ; extern int char_num[ MAX_REGEX ] ; extern int regex_len , mot_len ; extern char *mot_char[ MAX_REGEX ] ; extern int seqnum, *seqlen ; extern char *seq[MAX_SEQNUM]; extern short **mot_pos ; extern FILE *fp_mot ; void regex_complain( char *regex ) { printf("\n bracket structure in regular expression makes no sense \n"); printf("\n %s \n\n", regex) ; printf(" program terminated\n\n"); exit(1); } void struc_check( char *regex ) { int p, bracket_count = 0 ; for( p = 0 ; p < MAX_REGEX; p++ ) { char_num[ p ] = 0 ; } for( p = 0 ; p < regex_len ; p++ ) { if( regex[ p ] == '[' ) bracket_count++ ; if( ( regex[ p ] != '[' ) && ( regex[ p ] != ']' ) ) { char_num[ mot_len ]++ ; regex[ p ] = toupper( regex[ p ] ) ; } if( regex[ p ] == ']' ) bracket_count-- ; if( ( regex[ p ] == ']' ) || ( bracket_count == 0 ) ) mot_len++ ; if( ( bracket_count < 0 ) || ( bracket_count > 1 ) ) regex_complain( regex ) ; } if( bracket_count != 0 ) regex_complain( regex ) ; } void regex_parse( char *mot_regex ) { int i, p , mp = 0 ; int in_bracket = 0; int char_c = 0 ; if( ( mot_pos = ( short ** ) calloc( seqnum , sizeof( short *) ) ) == NULL) { printf(" problems with memory allocation"); printf(" for `mot_pos' ! \n \n"); exit(1); } for( i = 0 ; i < seqnum ; i++ ) if( ( mot_pos[i] = ( short *) calloc( ( seqlen[i] + 2 ) , sizeof( short ) ) ) == NULL) { printf(" problems with memory allocation"); printf(" for `mot_pos[%d]' ! \n \n", i); exit(1); } struc_check( mot_regex ) ; /* printf(" \n regex_len = %d\n", regex_len) ; printf(" mot_len = %d\n", mot_len) ; printf("\n"); for( p = 0 ; p < mot_len ; p++ ) { printf(" %d ", char_num[ p ] ); } printf("\n\n"); */ for( p = 0 ; p < mot_len ; p++ ) { mot_char[ p ] = (char *) calloc( char_num[ p ] , sizeof(char) ); } /* PROBLEM */ for( p = 0 ; p < regex_len ; p++ ) { if( mot_regex[ p ] == '[' ) { in_bracket = 1 ; } if( mot_regex[ p ] == ']' ) { in_bracket = 0 ; char_c = 0 ; mp++ ; } if( ( mot_regex[ p ] != '[' ) && ( mot_regex[ p ] != ']' ) ) { /* char */ if( in_bracket ) { mot_char[ mp ][ char_c ] = mot_regex[ p ] ; char_c++; } else { /* not in bracket */ char_c = 0 ; mot_char[ mp ][ 0 ] = mot_regex[ p ] ; mp++ ; } } } /* for( mp = 0 ; mp < mot_len ; mp++ ) { printf(" position %d ", mp + 1 ); for( p = 0 ; p < char_num[ mp ] ; p++ ) { printf(" %c ", mot_char[ mp ][ p ] ) ; } printf("\n"); } */ } seq_parse( char *mot_regex ) { int sn, ok , i ; int sp, ap, rp, hv, match; max_mot_offset = sqrt ( - log ( 0.1 ) * 10 / mot_factor ) * mot_offset_factor; for( sn = 0 ; sn < seqnum ; sn++ ) for( sp = 0 ; sp < ( seqlen[ sn ] - mot_len + 1 ) ; sp++ ) { ok = 1 ; rp = 0 ; while( ok && ( rp < mot_len ) ) { if( mot_char[ rp ][ 0 ] != 'X' ) { match = 0 ; for( hv = 0 ; hv < char_num[ rp ] ; hv++ ) { if( mot_char[ rp ][ hv ] == seq[ sn ][ sp + rp ] ) { match = 1 ; } } } ok = match ; rp++; } if( ok ) { printf( " motif in seq %d at pos %d \n", sn + 1 , sp + 1 ) ; mot_pos[ sn ][ sp + 1 ] = 1 ; } else mot_pos[ sn ][ sp + 1 ] = 0 ; } printf("\n") ; /* for( sn = 0 ; sn < seqnum ; sn++ ) { printf(" %s \n", seq[ sn ] ) ; printf(" "); for( i = 1 ; i <= seqlen[ sn ] ; i++ ) { if( mot_pos[ sn ][ i ] ) printf("*"); else printf(" "); } printf("\n\n" ) ; } printf("\n" ) ; */ } void regex_format_complain() { printf("\n \n Arguments in command line don't make sense! \n"); printf(" (Motifs not properly specified) \n \n"); printf(" With the motif-search option, the program call is:\n\n"); printf(" ./dialign2-2 [para] -mot "); printf("[para] \n\n"); printf(" where \n is a regular expression,"); printf(" e.g. \"AT[CG]XT\",\n"); printf(" is a weighting factor \n"); printf(" is a weighting factor \n"); printf(" is the input sequence file and \n"); printf(" [para] are (optional)"); printf(" additional program parameters\n\n" ); exit(1); } float mot_dist_factor( int offset , float parameter ) { float mdf , parameter2, factor1 ; int offset2 ; offset2 = offset * offset ; parameter2 = parameter * parameter ; factor1 = (float) offset2 / ( parameter2 * 10 ) ; mdf = exp( - ( offset2 ) / ( parameter2 * 10 ) ) ; return mdf ; } dialign_package/src/wgt.c0000644017777600135610000001356010206406467016662 0ustar nobodydialign00000000000000 /*******************\ * * * DIALIGN 2 * * * * wgt.c * * * \*******************/ #include #include #include #include #include #include "define.h" #include "dialign.h" #include "alig_graph_closure.h" extern int max_sim_score, istep, *seqlen ; extern float **min_weight , threshold , av_sim_score_pep , av_sim_score_nuc ; extern int max_dia , wgt_type ; extern double **tp400_prot, **tp400_dna, **tp400_trans; extern float **wgt_prot, **wgt_dna, **wgt_trans; extern char par_dir[NAME_LEN]; void rel_wgt_calc( int l1 , int l2 , float **rel_wgt ) { int l , m, mss; float ent, factor, l1f, l2f, **wgt , av_sim_score ; double t_pr, pr400, **tpr ; /* printf(" it %d, rel_wgt_calc: len = %d , %d \n", istep , l1 , l2 ); */ if( rel_wgt == wgt_prot ) { tpr = tp400_prot ; mss = max_sim_score ; av_sim_score = av_sim_score_pep ; } if( rel_wgt == wgt_dna ) { tpr = tp400_dna ; mss = 1 ; av_sim_score = av_sim_score_nuc ; } if( rel_wgt == wgt_trans ) { tpr = tp400_trans ; mss = max_sim_score ; av_sim_score = av_sim_score_pep ; } l1f = l1; l2f = l2; factor = ( l1f * l2f ) / 400.00; for( l = 1 ; l <= max_dia ; l++ ) for( m = 0 ; m <= l * mss ; m++ ) { rel_wgt[l][m] = 0; if( tpr[l][m] ) if( m > av_sim_score * l ) { pr400 = tpr[l][m]; if( pr400 > 0.0000000001 ) t_pr = 1 - pow( 1 - pr400 , factor ); else t_pr = pr400 * factor; ent = 0; if(t_pr) ent = -log( t_pr ); if( ent > threshold ) rel_wgt[l][m] = ent; } } } /* rel_wgt_calc */ void wgt_prnt_prot( ) { int i, j ; printf(" \n\n weight scores for PROTEIN fragments\n\n" ); printf(" sequence lengths = %d , %d \n\n", seqlen[0] , seqlen[1] ) ; for( i = 1 ; i <= max_dia ; i++ ) { for( j = 0 ; j <= ( i * 15 ) ; j++ ) printf(" %3d %3d %f \n", i , j , wgt_prot[ i ][ j ] ); } } void wgt_prnt_dna( ) { int i, j ; printf(" \n\n weight scores for NON-TRANSLATED DNA fragments\n\n" ); printf(" sequence lengths = %d , %d \n\n", seqlen[0] , seqlen[1] ) ; for( i = 1 ; i <= max_dia ; i++ ) { for( j = 0 ; j <= i ; j++ ) printf(" %3d %3d %f \n", i , j , wgt_dna[ i ][ j ] ); } } void wgt_prnt_trans( ) { int i, j ; printf(" \n\n weight scores for TRANSLATED DNA fragments\n\n" ); printf(" sequence lengths = %d , %d \n\n", seqlen[0] , seqlen[1] ) ; for( i = 1 ; i <= max_dia ; i++ ) { for( j = 0 ; j <= ( i * 15 ) ; j++ ) printf(" %3d %3d %f \n", i , j , wgt_trans[ i ][ j ] ); } } void wgt_prnt( ) { if (wgt_type == 0 ) wgt_prnt_prot( ); if (wgt_type % 2 ) wgt_prnt_dna( ); if (wgt_type > 1 ) wgt_prnt_trans( ); } void mem_alloc( ) { /* allocates memory for `tp400_xxx', `wgt_xxx' */ int i; if( wgt_type == 0 ) { if( (tp400_prot = (double **) calloc( ( max_dia + 1 ) , sizeof(double*) )) == NULL) { printf(" problems with memory allocation for `tp400_prot' ! \n \n"); exit(1); } if( ( wgt_prot = (float **) calloc( (max_dia+1) , sizeof(float*) )) == NULL) { printf(" problems with memory allocation for `weights' ! \n \n"); exit(1); } } if( wgt_type % 2 ) { if( (tp400_dna = (double **) calloc( ( max_dia + 1 ) , sizeof(double*) )) == NULL) { printf(" problems with memory allocation for `tp400_dna' ! \n \n"); exit(1); } if( ( wgt_dna = (float **) calloc( (max_dia+1) , sizeof(float*) )) == NULL) { printf(" problems with memory allocation for `weights' ! \n \n"); exit(1); } } if( wgt_type > 1 ) { if( (tp400_trans = (double **) calloc( ( max_dia + 1 ) , sizeof(double*) )) == NULL) { printf(" problems with memory allocation for `tp400_trans' ! \n \n"); exit(1); } if( ( wgt_trans = (float **) calloc( (max_dia+1) , sizeof(float*) )) == NULL) { printf(" problems with memory allocation for `weights' ! \n \n"); exit(1); } } for( i = 1 ; i <= max_dia ; i++ ){ if( wgt_type == 0 ) { if( (tp400_prot[i] = (double *) calloc( ((i + 1) * max_sim_score ) , sizeof(double) )) == NULL) { printf(" problems with memory allocation for `tp400_prot' ! \n \n"); exit(1); } if( (wgt_prot[i] = (float *) calloc( ((i+1) * max_sim_score ) , sizeof(float) )) == NULL) { printf(" problems with memory allocation for `weights'!\n\n"); exit(1); } } if( wgt_type % 2 ) { if( (tp400_dna[i] = (double *) calloc( ((i + 1) ) , sizeof(double) )) == NULL) { printf(" problems with memory allocation for `tp400_dna' ! \n \n"); exit(1); } if( (wgt_dna[i] = (float *) calloc( ((i+1) ) , sizeof(float) )) == NULL) { printf(" problems with memory allocation for `weights'!\n\n"); exit(1); } } if( wgt_type > 1 ) { if( (tp400_trans[i] = (double *) calloc( ((i + 1) * max_sim_score ) , sizeof(double) )) == NULL) { printf(" problems with memory allocation for `tp400_trans' %d ! \n \n", i); exit(1); } if( (wgt_trans[i] = (float *) calloc( ((i+1) * max_sim_score ) , sizeof(float) )) == NULL) { printf(" problems with memory allocation for `weights'!\n\n"); exit(1); } } } } /* void memory_allocation */ dialign_package/src/frag_chain.c0000644017777600135610000007526710206406467020156 0ustar nobodydialign00000000000000 /********************\ * * * DIALIGN 2 * * * * frag_chain.c * * * \********************/ #include #include #include #include #include #include "define.h" #include "dialign.h" #include "alig_graph_closure.h" extern short **mot_pos ; extern float mot_factor , mot_offset_factor , max_mot_offset ; extern int self_comparison, ***exclude_list ; extern short crick_strand, exclude_frg ; extern char pst_name[NAME_LEN]; extern int wgt_type , dna_speed ; extern float **wgt_prot, **wgt_dna, **wgt_trans ; extern int istep , lmax; extern char *seq[MAX_SEQNUM]; extern float av_sim_score_pep ; extern float av_sim_score_nuc ; extern int *seqlen; /* o.k. with read only global var. */ extern int mot_len, motifs, iter_cond_prob , wgt_print , wgt_print_x ; extern struct multi_frag *pair_dia; extern int afc_file, afc_filex , dia_pa_file ; extern int thr_sim_score ; extern CLOSURE *clos; extern int ***open_pos; extern int sim_score[21][21]; extern int long_output ; extern int min_dia, max_dia , strict , seqnum; extern int **amino, **amino_c ; extern char dia_pa_name[NAME_LEN]; extern FILE *fp_dia, *fp_dpa, *fp_mot ; extern char *seq_name[MAX_SEQNUM]; extern int print_max_nd , pr_av_max_nd ; extern int dia_num, redundant , print_status , dcount, cont_it ; extern char input_line[ NAME_LEN ]; extern int max_dia_num; extern float threshold; extern float maxf2(float a, float b); extern void rel_wgt_calc( int l1 , int l2 , float **wgt ); extern int mini2(int a, int b); extern void weight_print( float **wgt ); extern int mini3(int a, int b, int c); extern void wgt_prnt( ) ; extern void wgt_prnt_x( ) ; extern float mot_dist_factor( int offset , float parameter ) ; float frag_chain( int n1, int n2, FILE *fp1, FILE *fp_m, int *number ) { /* pairwise alignment */ /* `i' denotes positions in the 1. sequence ( seq[n1] ), `j' denotes positions in the 2. sequence ( seq[n2] ) */ int mot_match[ MAX_DIA * 3 ]; int mot_match_num , mot_offset ; float mot_wgt_sum , this_mot_wgt ; float thr; /* threshold for the weight of fragments starting at a given point (i,j). For any new pair (i,j), thr = 0. However, if a fragment with positive weight w is found starting at (i,j), thr is defined to be w and any further fragment starting at (i,j) is taken into consideration, only if its weight excedes thr. This is, because it is not meaningful to consider a fragment containing another fragment with higher weight. */ int i, j, k, l, m, diff1, diff2, diff3, diff4, hv, hv2, numsubseq; int ende2; /* denote the last position considered in the 2nd sequence. Coincides with seqlen[n2], respectively, exept if nucleotide diagonals are translated into peptide diagonals. In this case, ende2 = seqlen[n2]-2 */ int start_a ; /* diagonals begining at a position (i,j) are only considered if the similarity-value at (i,j) exceeds a certain threshold, respectively if seq[n1][i] = seq[n2][j]. In this case the value of `start_a' is 1, otherwise the value is 0 */ int start_pep, start_pep_c, start_dna, start_dna1 , trpl_start; int match; /* number of matches or sum of similarity values in a given diagonal */ int trans , start_count, crick_wgt = 0 ; int match_p, match_p_c, match_d ; int kmaxloc; /* maximum length of diagonals starting at a given position (i,j) of the dot matrix. kmaxloc = min{ max_dia, seqlen[n1]-i+1 , seqlen[n2]-j+1} */ int lmax_real ; int mnum = 0; /* number of current diagonal */ int *ub_int; int *lb_int; int limit; /* min { ub_int[i] ; ende2 } */ int bound_test; /* = 1 , if diagonal under consideration is consistent with ub_int and lb_int. = 0 , if not. */ int max_nd = 0 , new_region = 0 , current_nd = 0 ; short accepted; char ch ; float total_sum, wgt_k_match, wgt_k_match_c ; float thr2 , mot_wgt ; struct pair_frag **diap; /* diap[i] = pointer to last diagonal ending in the (i-1)-th column */ struct pair_frag **prec_vec; /* prec_vec[j] = pointer to diagonal with maximum sum of weights accumulated at a given position (i,j) */ struct pair_frag *current_dia, *hp, *cp, *cd; FILE *fp_st, *nd_fp ; /* printf( "\n in frag_chain: iter = %d wgt_type = %d \n\n", istep , wgt_type ); printf( "\n in frag_chain: iter = %d wgt_dna 20 = %f \n\n", istep , wgt_dna[ 20 ][ 20 ] ); */ if( print_status ) if( seqnum > 20 ) { fp_st = fopen( pst_name ,"w"); fprintf(fp_st,"\n\n\n Status of the program run:\n"); fprintf(fp_st," ==========================\n\n"); fprintf(fp_st," %s \n\n", input_line); fprintf(fp_st," iteration step %d in multiple alignment\n\n", istep ); fprintf(fp_st," aligning seq %d /", n1 + 1 ); fprintf(fp_st," seq %d\n", n2 + 1); fprintf(fp_st," total number of"); fprintf(fp_st," sequences: %d\n\n", seqnum); fprintf(fp_st,"\n\n\n" ); fclose(fp_st); } if ( (ub_int = (int *) calloc( ( seqlen[n1] + 3 ) , sizeof(int) ) ) == NULL) { printf("problems with memory allocation for ub_int! \n \n"); exit(1); } if ( (lb_int = (int *) calloc( (seqlen[n1]+3) , sizeof(int) ) ) == NULL) { printf("problems with memory allocation for lb_int! \n \n"); exit(1); } if ( (prec_vec = (struct pair_frag **) calloc( (seqlen[n2]+3) , sizeof(struct pair_frag *) ) ) == NULL) { printf("problems with memory allocation for prec_vec! \n \n"); exit(1); } if( (diap = (struct pair_frag **) calloc( (seqlen[n1] + 3) , sizeof(struct pair_frag *) )) == NULL ) { printf("\n \n \n ATTENTION: \n \n \n"); printf(" problems with memory allocation\n"); printf(" for diagonals! \n"); exit(1); } for( i = 1 ; i<= seqlen[n1] ; i++ ) diap[i] = NULL; if ( (diap[0] = (struct pair_frag *) calloc( 1 , sizeof(struct pair_frag) ) ) == NULL) { printf("problems with memory allocation for diap! \n \n"); exit(1); } for( j = 1 ; j< seqlen[n2]+3 ; j++ ) prec_vec[j] = diap[0]; if( dia_pa_file ) fp_dpa = fopen( dia_pa_name , "a" ); ende2 = seqlen[n2]; /* Calculation of rel_weight */ if( iter_cond_prob == 0 ) { if( wgt_type == 0 ) rel_wgt_calc( seqlen[n1] , seqlen[n2] , wgt_prot ); if( wgt_type % 2 ) rel_wgt_calc( seqlen[n1] , seqlen[n2] , wgt_dna); if( wgt_type > 1 ) rel_wgt_calc( seqlen[n1] , seqlen[n2] , wgt_trans); if( istep == 1 ) if( wgt_print || wgt_print_x ) { wgt_prnt( ) ; if( wgt_print_x ) exit(1) ; } } /* if( iter_cond_prob == 0 ) */ for( hv = 1 ; hv <= seqlen[ n1 ] ; hv++ ) { lb_int[ hv ] = predFrontier( clos , n1 , hv , n2 ); ub_int[ hv ] = succFrontier( clos , n1 , hv , n2 ); if (lb_int[ hv ] != ub_int[ hv ]) { lb_int[ hv ]++; ub_int[ hv ]--; } } mnum = 0; if( iter_cond_prob || ( istep == 1 ) ) new_region = 1; /* DP START */ for( i = 1 ; i <= seqlen[n1] ; i++ ) { if( open_pos[n1][n2][i] ) { if( new_region ) { diff2 = ( succFrontier(clos, n1, i , n2) - predFrontier(clos, n1, i , n2) -1 ); if ( diff2 < 0 ) diff2 = 0; diff1 = ( succFrontier(clos, n2, lb_int[i] , n1) - predFrontier(clos, n2, lb_int[i] , n1) -1 ) ; if ( diff1 < 0 ) diff1 = 0; /* printf(" new region, i = %d diff = %d , %d \n", i, diff1 , diff2 ); */ if( iter_cond_prob ) if( ( diff1 > 0 ) && ( diff2 > 0 ) ) { if( wgt_type == 0 ) rel_wgt_calc( diff1 , diff2 , wgt_prot ); if( wgt_type % 2 ) rel_wgt_calc( diff1 , diff2 , wgt_dna ); if( wgt_type > 1 ) rel_wgt_calc( diff1 , diff2 , wgt_trans ); } } limit = mini2( ub_int[i] , ende2 ); for( j = lb_int[i] ; j <= limit ; j++ ) { if( wgt_type != 1 ) start_pep = ( sim_score[ amino[n1][i] ][ amino[n2][j] ] >= thr_sim_score ); if( crick_strand ) start_pep_c = ( sim_score[ amino_c[n1][i] ][ amino_c[n2][j] ] >= thr_sim_score ); if( wgt_type % 2 ) { if( strict ) start_dna = ( (seq[n1][i] == seq[n2][j]) && ( seq[n1][i] == 'A' || seq[n1][i] == 'C' || seq[n1][i] == 'T' || seq[n1][i] == 'G' || seq[n1][i] == 'U' ) ); else start_dna = (seq[n1][i] == seq[n2][j]); if( dna_speed ) if( ( i < seqlen[n1] ) && ( j < limit ) ) { if( strict ) start_dna1 = ( (seq[n1][ i + 1 ] == seq[ n2 ][ j + 1 ]) && ( seq[n1][ i + 1 ] == 'A' || seq[n1][ i + 1 ] == 'C' || seq[n1][ i + 1 ] == 'T' || seq[n1][ i + 1 ] == 'G' || seq[n1][ i + 1 ] == 'U' ) ); else start_dna1 = ( seq[ n1 ][ i + 1 ] == seq[ n2 ][ j + 1 ] ); start_dna = start_dna * start_dna1 ; } } if( wgt_type != 1 ) start_a = start_pep ; else start_a = start_dna ; if( wgt_type == 3 ) start_a = start_pep + start_dna ; if( crick_strand ) start_a = start_a + start_pep_c ; if( self_comparison ) if( i == j ) start_a = 0 ; if( exclude_frg ) if( j == exclude_list[ n1 ][ n2 ][ i ] ) start_a = 0 ; if( start_a ) { match = 0; match_d = 0; match_p = 0; match_p_c = 0; thr = 0; /* start_count++ ; */ bound_test = 1; if( wgt_type > 1 ) lmax_real = lmax * 3 ; else lmax_real = lmax ; kmaxloc = mini3( lmax_real , seqlen[n1]-i+1 , seqlen[n2]-j+1 ); if( motifs ) { for( k = 1 ; k <= kmaxloc ; k++ ) if( ( mot_pos[ n1 ][ i + k - 1 ] == 1 ) && ( mot_pos[ n2 ][ j + k - 1 ] == 1 ) ) { mot_match[ k ] = 1 ; /* printf(" match in %d %d %d \n", i, j, k ); */ } else mot_match[ k ] = 0 ; } /*******************\ * * * fragments start * * * \*******************/ k = 1; mot_match_num = 0; mot_wgt_sum = 0 ; while( ( k <= kmaxloc ) && start_a ) { if( motifs ) { if( ( ( i - j ) * ( i - j ) ) < ( max_mot_offset * max_mot_offset ) ) if( k >= mot_len ) if( mot_match[ k - mot_len + 1] ) { mot_offset = ( i - j ) ; this_mot_wgt = mot_dist_factor( ( i - j ) , mot_offset_factor) ; /* printf(" i - j = %d , tmw = %f \n", i - j , this_mot_wgt ); */ mot_wgt_sum = mot_wgt_sum + this_mot_wgt ; mot_match_num++ ; } } if( open_pos[n1][n2][ i + k - 1 ] ) { bound_test = bound_test * ( j + k - 1 >= lb_int[ i + k - 1 ] ); bound_test = bound_test * ( j + k - 1 <= ub_int[ i + k - 1 ] ); trpl_start = 0; if( wgt_type < 2 ) trans = 0 ; else trans = 1 ; if( start_pep || ( crick_strand && start_pep_c ) ) if( ( wgt_type > 1 ) && ( ( k % 3 ) == 1 ) ) { trpl_start = 1 ; trpl_start = trpl_start * ( j + k >= lb_int[ i + k ] ); trpl_start = trpl_start * ( j + k <= ub_int[ i + k ] ); trpl_start = trpl_start * open_pos[ n1 ][ n2 ][ i + k ] ; trpl_start = trpl_start * ( j + k + 1 >= lb_int[ i + k + 1 ] ); trpl_start = trpl_start * ( j + k + 1 <= ub_int[ i + k + 1 ] ); trpl_start = trpl_start * open_pos[ n1 ][ n2 ][ i + k + 1 ] ; } if( bound_test && ( ( wgt_type != 2 ) || trpl_start ) ) { if( start_pep ) if( ( wgt_type == 0 ) || ( ( wgt_type > 1) && trpl_start ) ) match_p = match_p + sim_score[ amino[ n1 ][ i + k - 1 ] ] [ amino[ n2 ][ j + k - 1 ] ]; if( crick_strand ) if( start_pep_c ) if( ( wgt_type == 0 ) || ( ( wgt_type > 1) && trpl_start ) ) match_p_c = match_p_c + sim_score[ amino_c[ n1 ][ i + k - 1 ] ] [ amino_c[ n2 ][ j + k - 1 ] ]; if( start_dna ) if( wgt_type % 2 ) if( !strict || (seq[n1][i+k-1] == 'A' || seq[n1][i+k-1] == 'C' || seq[n1][i+k-1] == 'T' || seq[n1][i+k-1] == 'G' || seq[n1][i+k-1] == 'U' )) match_d = match_d + ( seq[n1][i+k-1] == seq[n2][j+k-1] ); wgt_k_match = 0; if( wgt_type == 0 ) wgt_k_match = wgt_prot[ k ][ match_p ] ; if( wgt_type == 1 ) wgt_k_match = wgt_dna[ k ][ match_d ] ; if( wgt_type > 1 ) { if( start_pep ) wgt_k_match = wgt_trans[ ( k + 2 ) / 3 ][ match_p ] ; if( crick_strand ) if( start_pep_c ) { if( wgt_trans[ ( k + 2 ) / 3 ][ match_p_c ] > wgt_k_match ) { wgt_k_match = wgt_trans[ ( k + 2 ) / 3 ][ match_p_c ] ; crick_wgt = 1 ; } else crick_wgt = 0 ; } } if( start_dna ) if( wgt_type == 3 ) if( k <= lmax ) if( wgt_dna[ k ][ match_d ] > wgt_k_match ) { wgt_k_match = wgt_dna[ k ][ match_d ] ; trans = 0 ; } if( wgt_type == 0 ) if( match_p <= ( k * av_sim_score_pep ) ) start_pep = 0; if( wgt_type == 1 ) if( match_d <= ( k * av_sim_score_nuc ) ) start_dna = 0; if( start_pep ) if( wgt_type > 1 ) if( ( match_p * 3 ) <= ( k * av_sim_score_pep ) ) start_pep = 0; if( start_pep_c ) if( wgt_type > 1 ) if( ( match_p_c * 3 ) <= ( k * av_sim_score_pep ) ) start_pep_c = 0; if( wgt_type != 1 ) start_a = start_pep ; else start_a = start_dna ; if( wgt_type == 3 ) start_a = start_pep + start_dna ; if( crick_strand ) start_a = start_a + start_pep_c ; if( exclude_frg ) if( exclude_list[ n1 ][ n2 ][ i + k ] == j + k ) start_a = 0 ; if( motifs ) if( mot_wgt_sum > 0 ) { fprintf( fp_mot , " %4d %4d ", n1 + 1, n2 + 1); fprintf( fp_mot , " %4d %4d %3d ", i, j, k ); fprintf( fp_mot , " %5.2f ", wgt_k_match ); mot_wgt = mot_wgt_sum * mot_factor ; wgt_k_match = wgt_k_match + mot_wgt ; fprintf( fp_mot , " %2d ", mot_match_num ); fprintf( fp_mot , " %5.2f \n", wgt_k_match ); } /* if( wgt_k_match > 0 ) printf(" k = %d min_dia = %d wgt_k_match = %f thr = %f \n", k, min_dia , wgt_k_match , thr ); */ if( k >= min_dia ) if( wgt_k_match > thr ) { if( (current_dia = (struct pair_frag *) calloc(1 , sizeof(struct pair_frag) )) == NULL ) { printf("\n \n \n ATTENTION: \n \n \n"); printf(" too many diagonals in\n"); printf(" pairwise alignment of"); printf(" sequences\n"); printf(" %s and ", seq_name[n1]); printf("%s\n \n \n \n", seq_name[n2]); fprintf(fp1,"\n \n ATTENTION:\n \n"); fprintf(fp1," too many diagonals\n"); fprintf(fp1," in pairwise alignment"); fprintf(fp1," of sequences\n"); fprintf(fp1," %s and ", seq_name[n1]); fprintf(fp1,"%s\n \n \n \n", seq_name[n2]); exit(1); } current_dia->b1 = i; current_dia->b2 = j; current_dia->ext = k + 2 * trans ; current_dia->weight = wgt_k_match ; current_dia->trans = trans ; current_dia->cs = crick_wgt ; current_dia->sum = current_dia->weight + (prec_vec[j])->sum ; current_dia->prec = prec_vec[j]; current_dia->last = diap[ i + (current_dia->ext) ]; diap[ i + (current_dia->ext) ] = current_dia; mnum++; if( print_max_nd ) { current_nd++ ; if( current_nd > max_nd ) max_nd = current_nd; } dia_num++; if( afc_file ) { fprintf(fp_dia,"FRG %d ", dia_num ); fprintf(fp_dia,"name: %s ", seq_name[ n1 ]); fprintf(fp_dia," %s ", seq_name[ n2 ]); if( seqnum > 2 ) { fprintf(fp_dia," seq: %d", n1 + 1 ); fprintf(fp_dia," %d" , n2 + 1 ); } fprintf(fp_dia," beg: %d %d", i, j ); fprintf(fp_dia," len: %d", current_dia->ext ); fprintf(fp_dia," wgt: %6.3f", current_dia->weight ); /* if( BETA ) if( iter_cond_prob ) { fprintf(fp_dia," d1 = %d d2 = %d ", diff1, diff2 ); } */ fprintf(fp_dia," it = %d ", istep ); if( ( wgt_type == 3 ) || crick_strand ) if( current_dia->trans ) fprintf(fp_dia," P-frg" ); else fprintf(fp_dia," N-frg" ); fprintf(fp_dia,"\n"); if( afc_filex ) { fprintf(fp_dia,"SEG1 "); for(hv = 0;hv < current_dia->ext ; hv++){ ch = seq[n1][ i + hv ] ; fprintf(fp_dia,"%c" , ch ) ; } fprintf(fp_dia ,"\n"); fprintf(fp_dia,"SEG2 "); for(hv = 0;hv < current_dia->ext ; hv++){ ch = seq[n2][ j + hv ] ; fprintf(fp_dia,"%c" , ch ) ; } fprintf(fp_dia ,"\n\n"); } } if( ! redundant ) { thr2 = maxf2( thr , ( current_dia->weight ) ); thr = thr2 ; } } /* if( wgt[k][match] > thr ) */ } /* if ( bound_test ) */ } /* if( open_pos ... ) */ k++; } /* while( ( k <= kmaxloc ) && start_a ) */ } /* if( start_a ) */ } /* for(j=lb_int[i];j<=limit;j++) */ new_region = 0; } /* if( open_pos ) */ else if( iter_cond_prob ) new_region = 1; if( print_status ) if( ( ( seqlen[n1] + seqlen[n2] ) > 1000 ) ) if( ! ( i % 100 ) ) { fp_st = fopen( pst_name ,"w"); fprintf(fp_st,"\n\n\n Status of the program run:\n"); fprintf(fp_st," ==========================\n\n"); fprintf(fp_st," %s \n\n", input_line); if( seqnum > 2 ) { fprintf(fp_st," iteration step %d in" , istep ); fprintf(fp_st," multiple alignment\n\n" ); } if( seqnum > 2 ) { fprintf(fp_st," aligning seq %d /", n1 + 1 ); fprintf(fp_st," seq %d\n", n2 + 1); fprintf(fp_st," total number of"); fprintf(fp_st," sequences: %d\n\n", seqnum); } fprintf(fp_st," current position in"); fprintf(fp_st," sequence %d: %8d\n", n1 + 1, i); fprintf(fp_st," length of seq %d:", n1 + 1 ); fprintf(fp_st," %8d\n\n", seqlen[n1]); /* if( iter_cond_prob || ( istep == 1 ) ) { if( open_pos[n1][n2][i] ) { fprintf(fp_st," diff1 = %d \n", diff1 ); fprintf(fp_st," diff2 = %d \n", diff2 ); } else fprintf(fp_st," position already aligned"); } */ fprintf(fp_st,"\n\n\n" ); fclose(fp_st); } cp = diap[ i + 1 ]; hp = NULL; accepted = 0; while( cp != NULL ) { j = cp->b2 + cp->ext; if( (prec_vec[j])->sum < cp->sum ) { prec_vec[j] = cp; accepted = 1; hp = cp; cp = cp->last; } else { cp = cp->last; if( accepted ) { free( hp->last ); hp->last = cp; } else { free( diap[ i + 1 ] ); diap[ i + 1 ] = cp; } current_nd--; } } for( hv=2 ; hv < ( seqlen[n2] + 3 ) ; hv++ ) if( (prec_vec[hv])->sum < (prec_vec[hv-1])->sum ) prec_vec[hv] = prec_vec[hv-1]; } /* for(i= ... ) */ /* printf (" start_count = %d \n ", start_count ); */ if( pr_av_max_nd ) if( istep == 1 ) { if( ( nd_fp = fopen("nd_file","a")) == NULL) { printf("\n\n nd_fp could not be opened \n\n" ); exit(1); } fprintf(nd_fp, " %2d/%2d %8d %8d \n", n1 + 1 , n2+ 1 , mnum, max_nd ); fclose( nd_fp ); } numsubseq = 0; /* counts diagonals in alignment */ current_dia = prec_vec[ seqlen[n2] + 1 ]; cd = current_dia; total_sum = cd->sum; while( cd->prec != NULL ) { numsubseq++; cd = cd->prec; } if(numsubseq) { hv = numsubseq - 1; if ( ( pair_dia = (struct multi_frag *) calloc( ( numsubseq + 1 ) , sizeof(struct multi_frag ) ) ) == NULL ) { printf("problems with memory allocation for `pair_dia'! \n \n"); exit(1); } while(hv>=0) { if( dia_pa_file ) { fprintf(fp_dpa, " %3d) " , ++dcount ); if( seqnum > 2 ) fprintf(fp_dpa, "seq: %3d %3d " , n1 + 1, n2 + 1); fprintf(fp_dpa, " beg: %6d %6d ", current_dia->b1, current_dia->b2); fprintf(fp_dpa, " len: %2d ", current_dia->ext ); fprintf(fp_dpa, " weight: %5.2f ", current_dia->weight ); fprintf(fp_dpa, " it: %d ", istep ); if( ( wgt_type == 3 ) || crick_strand ) if( current_dia->trans ) fprintf(fp_dpa," P-frg" ); else fprintf(fp_dpa," N-frg" ); if( current_dia->trans ) if( crick_strand){ if( current_dia->cs ) fprintf(fp_dpa," crick " ) ; else fprintf(fp_dpa," watson " ) ; } fprintf(fp_dpa,"\n"); } (pair_dia[hv]).b[0] = current_dia->b1; (pair_dia[hv]).b[1] = current_dia->b2; (pair_dia[hv]).s[0] = n1; (pair_dia[hv]).s[1] = n2; (pair_dia[hv]).sel = 1; (pair_dia[hv]).ext = current_dia->ext; (pair_dia[hv]).weight = current_dia->weight; (pair_dia[hv]).ow = current_dia->weight; (pair_dia[hv]).trans = current_dia->trans ; if( crick_strand ) { (pair_dia[hv]).cs = current_dia->cs ; } (pair_dia[hv]).it = istep; hv--; current_dia = current_dia->prec; } /* if( dia_pa_file ) fprintf(fp_dpa, " \n" ); */ /* modified in LGI-VITRY if( iter_cond_prob ) */ cont_it = 1 ; } /* if(numsubseq) */ *number = numsubseq; if( long_output ) { printf("Seq. %3d -%3d: ", n1+1, n2+1); printf("T = %2.2f,", threshold); printf(" %3d D. in alignment,", *number); printf("%6d D. in matrix", mnum); printf("\n"); } for( hv=0 ; hv < seqlen[n1]+3 ; hv++ ) { current_dia = diap[hv]; while( current_dia != NULL ) { hp = current_dia; current_dia = current_dia->last; free(hp); } } if( istep == 1 ) { max_dia_num = max_dia_num + max_nd ; } free(diap); free(ub_int); free(lb_int); free(prec_vec); if( dia_pa_file ) { fclose( fp_dpa ); } return( total_sum); } /* frag_chain */ dialign_package/src/functions.c0000644017777600135610000010235710206406467020074 0ustar nobodydialign00000000000000 /*************************\ * * * DIALIGN 2 * * * * functions.c * * * \*************************/ #include #include #include #include #include #include "define.h" #include "dialign.h" #include "alig_graph_closure.h" extern int iter_cond_prob , col_score ; extern short **cont_it_p; extern char input_name[NAME_LEN]; extern int anchors ; extern int frg_mult_file ; extern int frg_mult_file_v ; extern short crick_strand ; /* extern char dia_pa_name[NAME_LEN]; */ extern int pr_av_max_nd , wgt_type ; extern int mask ; extern char prn[ NAME_LEN ]; extern char input_line[ NAME_LEN ]; extern int print_status; extern char pst_name[NAME_LEN]; extern char clust_sim[ NAME_LEN ] ; extern FILE *fp_dia, *fp_dpa; extern float tot_weight, av_len ; extern int dia_num, max_dia_num, msf_file, cw_file; extern int istep , anc_num; extern int fasta_file; extern char *upg_str; extern int plot_num; extern int argnum ; extern char *seq[MAX_SEQNUM]; extern int *seqlen; extern char *seq_name[MAX_SEQNUM]; extern char printname[NAME_LEN]; extern char amino_acid[22]; extern int par_count; extern int *num_dia_bf; extern int *num_dia_af; extern float pairalignsum; extern int pairalignlen ; extern struct multi_frag *this_it_dia; extern struct multi_frag *all_it_dia; extern CLOSURE *clos; extern float **glob_sim; extern int ***open_pos; extern float **wgt_prot, **wgt_dna, **wgt_trans ; extern int sim_score[21][21]; extern int min_dia, max_dia; extern int long_output ; extern int seqnum; extern short dots; extern float threshold; extern int num_all_it_dia; extern int num_dia_p, overlap_weights ; extern int **amino; extern int **amino_c; extern int **shift; extern double **tp400_prot; extern double **tp400_dna; extern double **tp400_trans; int num_test( char *cp ) { int result = 1; int i; char *strng; strng = cp; for(i = 0 ; i < strlen(strng) ; i++ ) if( ! isdigit(strng[i]) && ( strng[i] != '.' ) ) { result = 0; /* printf("\n %c is no digit !!!\n", strng[i]); */ } return result ; } float minf2(float a, float b) { if (ab) return a; else return b; } int mini2(int a, int b) { if(ab) return a; else return b; } int mini3(int a, int b, int c) { return mini2(a, mini2(b,c)); } void minf(float *a, float b) { if (*a > b) *a = b; } void mini(int *a, int b) { if (*a > b) *a = b; } void maxf(float *a, float b) { if (*a < b) *a = b; } void maxi(int *a, int b) { if (*a < b) *a = b; } char invert ( char c1 ) { char c2 = c1 ; if(c1 == 'T') c2 = 'A' ; if(c1 == 'A') c2 = 'T' ; if(c1 == 'C') c2 = 'G' ; if(c1 == 'G') c2 = 'C' ; return( c2 ); } int translate(char c1, char c2 ,char c3, int seqno, int pos) { /* translation of triplets into amino acids */ int amac; /* resulting amino acid */ if(c1 == 'T') { if(c2 == 'T') { if(c3 == 'T') amac = 18; if(c3 == 'C') amac = 18; if(c3 == 'A') amac = 16; if(c3 == 'G') amac = 16; } if(c2 == 'C') amac = 2; if(c2 == 'A') { if(c3 == 'T') amac = 19; if(c3 == 'C') amac = 19; if(c3 == 'A') amac = 0; /* stop codon */ if(c3 == 'G') amac = 0; } if(c2 == 'G') { if(c3 == 'T') amac = 1; if(c3 == 'C') amac = 1; if(c3 == 'A') amac = 20; if(c3 == 'G') amac = 20; } } if(c1 == 'C') { if(c2 == 'T') amac = 16; if(c2 == 'C') amac = 4; if(c2 == 'A') { if(c3 == 'T') amac = 11; if(c3 == 'C') amac = 11; if(c3 == 'A') amac = 10; if(c3 == 'G') amac = 10; } if(c2 == 'G') amac = 12; } if(c1 == 'A') { if(c2 == 'T') { if(c3 == 'T') amac = 15; if(c3 == 'C') amac = 15; if(c3 == 'A') amac = 15; if(c3 == 'G') amac = 14; } if(c2 == 'C') amac = 3; if(c2 == 'A') { if(c3 == 'T') amac = 7; if(c3 == 'C') amac = 7; if(c3 == 'A') amac = 13; if(c3 == 'G') amac = 13; } if(c2 == 'G') { if(c3 == 'T') amac = 2; if(c3 == 'C') amac = 2; if(c3 == 'A') amac = 12; if(c3 == 'G') amac = 12; } } if(c1 == 'G') { if(c2 == 'T') amac = 17; if(c2 == 'C') amac = 5; if(c2 == 'A') { if(c3 == 'T') amac = 8; if(c3 == 'C') amac = 8; if(c3 == 'A') amac = 9; if(c3 == 'G') amac = 9; } if(c2 == 'G') amac = 6; } if( ( c1 != 'A' && c1 != 'T' && c1 != 'G' && c1 != 'C' ) || ( c2 != 'A' && c2 != 'T' && c2 != 'G' && c2 != 'C' ) || ( c3 != 'A' && c3 != 'T' && c3 != 'G' && c3 != 'C' ) ) return( 0 ); else return( amac ); } /* translate */ int int_test(float f) { int i = f; if(i == f) return (1); else return (0); } /*========================================================== * OLD SORT FUNCTION (BUBBLE-SORT) *=========================================================*/ void change(struct multi_frag *a, struct multi_frag *b) { struct multi_frag c, *an, *bn; c = *a; an = a->next; bn = b->next; *a = *b; *b = c; a->next = an; b->next = bn; } void pair_change(struct seq_pair *a, struct seq_pair *b) { struct seq_pair c; c = *a; *a = *b; *b = c; } void ow_bubble_sort( int number , struct multi_frag *dp ) { /* sorting diagonals in multiple alignment according to their overlap weights */ struct multi_frag *hp; int hv1, hv2; FILE *fp_st; for( hv1 = 1 ; hv1 < number ; hv1++ ) { hp = dp; if( print_status ) if( ( hv1 % 100 ) == 0 ) { fp_st = fopen( pst_name ,"w"); fprintf(fp_st,"\n\n\n Status of the program run:\n"); fprintf(fp_st," ==========================\n\n"); fprintf(fp_st," %s \n\n", input_line); fprintf(fp_st," iteration step %d in multiple alignment\n", istep ); fprintf(fp_st," overlap weight sorting of diagonals\n"); fprintf(fp_st," current diagonal = %d\n\n", hv1 ); fprintf(fp_st," total number of"); fprintf(fp_st," diagonals: %d\n\n\n\n", number); fclose(fp_st); } for( hv2 = hv1 ; hv2 < number ; hv2++ ) { if( hp->ow < (hp->next)->ow ) change( hp , hp->next ); hp = hp->next; } } } /* ow_bubble_sort */ void bubble_sort( int number , struct multi_frag *dp ) { /* sorting diagonals in multiple alignment according to their individual weights */ struct multi_frag *hp; int hv1, hv2; FILE *fp_st; for( hv1 = 1 ; hv1 < number ; hv1++ ) { hp = dp; if( print_status ) if( ( hv1 % 100 ) == 0 ) { fp_st = fopen( pst_name ,"w"); fprintf(fp_st,"\n\n\n Status of the program run:\n"); fprintf(fp_st," ==========================\n\n"); fprintf(fp_st," %s \n\n", input_line); fprintf(fp_st," iteration step %d\n", istep ); fprintf(fp_st," ind. weight sorting of diagonals\n"); fprintf(fp_st," current diagonal = %d\n\n", hv1 ); fprintf(fp_st," total number of"); fprintf(fp_st," diagonals: %d\n\n\n\n", number); fclose(fp_st); } for( hv2 = hv1 ; hv2 < number ; hv2++ ) { if( hp->weight < (hp->next)->weight ) change( hp , hp->next ); hp = hp->next; } } } /* bubble_sort */ /*========================================================== * NEW SORT FUNCTION (QUICK-SORT) *=========================================================*/ /*********************************************************** * change() ***********************************************************/ void change_struct_el(struct multi_frag **a, int l, int r) { struct multi_frag *dummy; dummy = a[l]; a[l] = a[r]; a[r] = dummy; } /*********************************************************** * change_first() ***********************************************************/ void change_first(struct multi_frag *a, struct multi_frag *b) { struct multi_frag c, *an, *bn; if(a==b) { /* Change the first list-element with the second one (old first-el.). */ c = *a; an = a->next; bn = a->next->next; *a = *(a->next); a->next = bn; *an = c; an->next = a; } else /* Change the new first list-el. with the old first-el. */ { c = *a; /* Make a copy of the new first-listelement a. */ an = a->next; /* Make a copy of the pointer at the second-el. */ bn = b->next->next; /* Make a copy of the pointer old first-el. shows at. */ *a = *(b->next); /* Whrite the value of the old first-el. on the place of the new first-el.*/ a->next = bn; /* Bend his "next" pointer at the next el. of the old first-el. */ *(b->next) = c; /* Whrite the value of the new fist-el. on the place of the old first-el. */ b->next->next = an; /* Bend his "next" pointer at the next el. of the new first-el. */ b->next = a; } } /*********************************************************** * quicksort_ow() ***********************************************************/ void quicksort_ow(struct multi_frag **array,int left, int right) { int l = left, r = right; struct multi_frag *element; element = array[(left+right)/2]; do { while(array[l]->ow > element->ow) l++; while(element->ow > array[r]->ow) r--; if(l < r) change_struct_el(array,l,r); if(l <= r) {l++; r--;} }while(l<=r); if(left < r) quicksort_ow(array, left, r); if(l < right) quicksort_ow(array, l, right); }/*quicksort_ow*/ /*********************************************************** * quicksort_weight() ***********************************************************/ void quicksort_weight(struct multi_frag **array,int left, int right) { int l = left, r = right; struct multi_frag *element; element = array[(left+right)/2]; do { while(array[l]->weight > element->weight) l++; while(element->weight > array[r]->weight) r--; if(l < r) change_struct_el(array,l,r); if(l <= r) {l++; r--;} }while(l<=r); if(left < r) quicksort_weight(array, left, r); if(l < right) quicksort_weight(array, l, right); }/*quicksort_weight*/ /*********************************************************** * assemble_list() ***********************************************************/ void assemble_list(struct multi_frag **array, struct multi_frag *dp,int number) { int i,index=0; for (i = 0; i< number-1; i++) { if(dp==array[i]) index = i; array[i]->next = array[i+1]; } array[number-1]->next = 0; if(dp==array[number-1]) index = number-1; if(index!=0) change_first(array[0],array[index-1]); } /* assemble_list */ /*********************************************************** * frag_sort() ************************************************************/ void frag_sort(int number , struct multi_frag *dp , int olw ) { int i=1; struct multi_frag **array; if((array = (struct multi_frag**)calloc(number+1,sizeof(struct multi_frag*)))==0) { printf(" problems with memory allocation for `all_clades'\n \n"); exit(1); } array[0] = dp; while(array[i-1]->next) {array[i] = array[i-1]->next; i++;} if( olw ) quicksort_ow(array,0,number); else quicksort_weight(array,0,number); assemble_list(array, dp, number+1); }/* frag_sort */ void ow_add( struct multi_frag *sm1 , struct multi_frag *sm2 ) { /* increasing the overlap weights of two diagonals, if they have any overlap */ int trans, i, j, k, s1, s2, b1, b2, conslen, dif, match; float add_wgt; trans = sm1->trans; for(i=0;i<2;i++) for(j=0;j<2;j++) if( sm1->s[i] == sm2->s[j] ) if( sm1->s[j] != sm2->s[i] ) if( sm1->b[i] < sm2->b[j] + sm2->ext && sm2->b[j] < sm1->b[i] + sm1->ext ) { conslen = mini2( sm1->b[i] + sm1->ext, sm2->b[j] + sm2->ext) - maxi2( sm1->b[i] , sm2->b[j] ); if( ( trans == 0 ) || ( ( conslen % 3 ) == 0 ) ) { s1 = sm1->s[(i+1)%2]; s2 = sm2->s[(j+1)%2]; b1 = sm1->b[(i+1)%2]; dif = sm2->b[j] - sm1->b[i]; if (dif > 0) b1 = b1 + dif; b2 = sm2->b[(j+1)%2]; dif = sm1->b[i] - sm2->b[j]; if (dif > 0) b2 = b2 + dif; match = 0; for( k = 0 ; k < conslen ; k++ ) { if( ( wgt_type == 0 ) || ( trans && ( ( k % 3 ) == 0 ) ) ) match = match + sim_score[ amino[ s1 ][ b1 + k ] ][ amino[s2][ b2 + k ] ]; else match = match + ( seq[ s1 ][ b1 + k ] == seq[ s2 ][ b2 + k ] ); } if( wgt_type == 0 ) add_wgt = wgt_prot[ conslen ][ match ]; else if( trans ) add_wgt = wgt_trans[ conslen / 3 ][ match ] ; else add_wgt = wgt_dna[ conslen ][ match ] ; sm1->ow = sm1->ow + add_wgt ; sm2->ow = sm2->ow + add_wgt ; } } } /* ow_add */ void seq_shift() { int i, hv; for(i = 0 ; i < seqnum ; i++) for(hv = seqlen[i]+1 ; hv > 0 ; hv--) seq[i][hv] = seq[i][hv-1]; } void filter(int *number, struct multi_frag *diagonal) { /* checks diagonals one by one, if they are consistent with the diagonals already included into the alignment. If a new diagonal is consistent, it is included into the alignment and the frontiers in clos (when GABIOS is used) are changed accordingly */ int i, j, k, l, sv, hv, ab[2], as[2], ae[2], aext, nv; float awgt ; int test; /* = 1 if current diagonal consistent; = 0 otherwise */ int number_bf; /* number of diagonals before filter */ FILE *fp_st, *fp_cap ; float lb, ub; struct multi_frag *dia; char cap_file_name[ NAME_LEN ] ; if( ( istep > 0 ) && ( iter_cond_prob == 0 ) ) for( i = 0 ; i < seqnum ; i++ ) for( j = 0 ; j < seqnum ; j++ ) cont_it_p[i][j] = 0 ; dia = diagonal; number_bf = *number; if( ( istep == 0 ) && anchors && ( seqnum > 2 ) ) { strcpy( cap_file_name , input_name ); strcat( cap_file_name , ".cap" ); fp_cap = fopen( cap_file_name ,"w"); } for(nv = 0 ; nv < number_bf ; nv++ ) { ab[0] = dia->b[0]; /* begin of n-th diagonal in 1. sequence */ ab[1] = dia->b[1]; /* begin of n-th diagonal in 2. sequence */ as[0] = dia->s[0]; /* 1. sequence of n-th diagonal */ as[1] = dia->s[1]; /* 2. sequence of n-th diagonal */ aext = dia->ext; /* length of n-th diagonal */ awgt = dia->weight; /* length of n-th diagonal */ ae[0] = ab[0] + aext - 1; /* end of n-th diagonal in 1. sequence */ ae[1] = ab[1]+aext-1; /* end of n-th diagonal in 2. sequence */ if( print_status ) if( ( ( nv + 1 ) % 10 ) == 0 ) { fp_st = fopen( pst_name ,"w"); fprintf(fp_st,"\n\n\n Status of the program run:\n"); fprintf(fp_st," ==========================\n\n"); fprintf(fp_st," %s \n\n", input_line); fprintf(fp_st," iteration step %d \n", istep ); fprintf(fp_st," checking diagonal %d for ", nv + 1); fprintf(fp_st,"consistency\n\n total number of"); fprintf(fp_st," diagonals = %d \n\n\n\n", number_bf); fclose(fp_st); } test = alignableSegments(clos, as[0], ab[0], as[1], ab[1], aext); if(test) /* i.e current diagonal consistent with the diagonals already included into the alignment */ { addAlignedSegments(clos, as[0], ab[0], as[1], ab[1], aext); if( istep ) for(hv=0;hvsel = 1; glob_sim[ as[0] ][ as[1] ] = glob_sim[ as[0] ][ as[1] ] + dia->weight; if( istep ) tot_weight = tot_weight + dia->weight; } /* if test, i.e. current diagonal consistent */ else /* no consistency */ { (*number)--; dia->sel = 0; cont_it_p[ as[0] ][ as[1] ] = 1 ; } if( ( istep == 0 ) && anchors && ( seqnum > 2 ) ) { fprintf( fp_cap, " anchor %d %d %d %d %d %f " , as[0] + 1, as[1] + 1 , ab[0], ab[1], aext , awgt); if( dia->sel == 0 ) fprintf( fp_cap , " inconsistent "); fprintf( fp_cap , "\n"); } dia = dia->next; } /* for(hv = 0 ; hv < number_bf ; hv++ ) */ if( ( istep == 0 ) && anchors && ( seqnum > 2 ) ) fclose( fp_cap ) ; } /* filter( ) */ void sel_test() { int hv; struct multi_frag *hp; hp = this_it_dia; for( hv = 0 ; hv < num_dia_af[ istep ] ; hv++ ) { if( hp->sel == 0 ) { printf("\n \n \n WARNING: \n \n \n"); printf(" sel[%d] = %d \n", hv, hp->sel); exit(2); } hp = hp->next; } } void throw_out( float *weight_sum ) { int nc; short consist_found = 0; struct multi_frag *cp; /* current diagonal */ struct multi_frag *hp; /* predecedor of cp */ hp = ( struct multi_frag *) calloc( 1 , sizeof( struct multi_frag ) ); cp = this_it_dia; hp = NULL; *weight_sum = 0; for( nc = 0 ; nc < num_dia_bf[ istep ] ; nc++ ) { if( cp->sel ) { *weight_sum = *weight_sum + cp->weight; consist_found = 1; hp = cp; cp = cp->next; } else { cp = cp->next; if( consist_found ) { free(hp->next); hp->next = cp; } else { free( this_it_dia); this_it_dia = cp; } } } } /* throw_out */ void new_shift(int s, int p, int dif) /* shifts the elements of sequence s starting with position p for dif elements to the right */ { int hv; int shift_dif; /* length of a gap (if existing) between position hv and position hv+1. In case of gaps, the function `new_shift' diminishs the lengths of the gaps instead of shifting further sequence elements to the right */ for(hv=p ; ( hv0) ; hv++) { shift_dif = shift[s][hv+1] - shift[s][hv] - 1; shift[s][hv] = shift[s][hv] + dif; dif = dif - shift_dif; } } wgt_type_count( int num , int e_len, int *plus_cnt, int *minus_cnt, int *nuc_cnt , int *frg_inv, struct multi_frag *dia ) { int i, dc, pc, s1, pos; for( dc = 0 ; dc < num ; dc++ ) { for( pc = 0 ; pc < dia->ext ; pc++ ) { i = dia->b[0] + pc; s1 = dia->s[0]; pos = shift[s1][i]; if ( dia->trans ) if ( dia->cs ) minus_cnt[ pos ] = minus_cnt[ pos ] + 1 ; else plus_cnt[ pos ] = plus_cnt[ pos ] + 1 ; else { nuc_cnt[ pos ] = nuc_cnt[ pos ] + 1 ; } frg_inv[ pos ] = frg_inv[ pos ] + 1 ; } dia = dia->next; } } plot_calc( int num , int e_len, float *w_count, float *pl, struct multi_frag *dia , FILE *fp_csc ) { int i, dc, pc, s1, pos; float max_weight = 0; /* maximum value of `weight_count' */ float shrink, shrink_csc, hsc ; for( dc = 0 ; dc < num ; dc++ ) { for( pc = 0 ; pc < dia->ext ; pc++ ) { i = dia->b[0] + pc; s1 = dia->s[0]; pos = shift[s1][i]; w_count[ pos ] = w_count[ pos ] + dia->weight; } dia = dia->next; } for( i = 0 ; i <= e_len ; i++ ) if( max_weight < w_count[i] ) max_weight = w_count[i]; if( max_weight ) { shrink = plot_num / max_weight; shrink_csc = MAX_CSC / max_weight; for( i = 0 ; i <= e_len ; i++ ) pl[i] = w_count[i] * shrink; if( col_score ) { printf(" e_len = %d \n\n", e_len) ; for( i = 0 ; i <= e_len ; i++ ) { hsc = w_count[i] * shrink_csc ; fprintf( fp_csc , "%5.1f\t0\n", hsc ) ; } } } else { for( i = 0 ; i <= e_len ; i++ ) pl[i] = 0 ; printf(" e_len = %d \n\n", e_len) ; printf(" no max weight\n\n"); } } void av_tree_print() { int i, j, k, connect, max_pair[2], cv, m1, m2; struct subtree *all_clades; double **clade_similarity, new_similarity; double max_sim; char *string, l_name[2][20]; char tree_name[NAME_LEN]; float max_seq_sim, branch_len[2], depth; FILE *t_file; if( (all_clades = (struct subtree *) calloc( seqnum , sizeof( struct subtree ) )) == NULL) { printf(" problems with memory allocation for `all_clades'\n \n"); exit(1); } if( (clade_similarity = (double **) calloc( seqnum , sizeof( double* ) )) == NULL) exit(1); for(i = 0 ; i < seqnum ; i++ ) if( (clade_similarity[i] = (double *) calloc( seqnum , sizeof( double ) )) == NULL) exit(1); if( (string = (char *) calloc( seqnum * 100 , sizeof(char) )) == NULL) { printf(" problems with memory allocation for `string'\n \n"); exit(1); } for(i = 0 ; i < seqnum ; i++ ) { if( (all_clades[i].member = (int *) calloc( seqnum , sizeof( int ) )) == NULL) { printf(" problems with memory allocation for `all_clades'\n \n"); exit(1); } if( (all_clades[i].name = (char *) calloc( seqnum * 100 , sizeof( char ) )) == NULL) { printf(" problems with memory allocation for `all_clades'\n \n"); exit(1); } strcpy( all_clades[i].name , seq_name[i] ); all_clades[i].member_num = 1; all_clades[i].member[0] = i; all_clades[i].valid = 1; all_clades[i].depth = 0; } for(i = 0 ; i < seqnum ; i++ ) for(j = i + 1 ; j < seqnum ; j++ ) { clade_similarity[i][j] = glob_sim[i][j]; clade_similarity[j][i] = glob_sim[i][j]; } for(connect = 1 ; connect < seqnum ; connect++) { max_sim = - 1; for(i = 0 ; i < seqnum ; i++ ) for(j = 0 ; j < seqnum ; j++ ) if( i != j ) if( all_clades[i].valid && all_clades[j].valid ) if( clade_similarity[i][j] > max_sim ) { max_sim = clade_similarity[i][j]; max_pair[0] = i; max_pair[1] = j; } depth = 1 / ( max_sim + 1 ) ; { m1 = max_pair[0]; m2 = max_pair[1]; for( i = 0 ; i < seqnum ; i++ ) if( all_clades[i].valid ) if( i != m1 ) if( i != m2 ) { if( ! strcmp(clust_sim , "av") ) new_similarity = ( clade_similarity[i][m1] * all_clades[m1].member_num + clade_similarity[i][m2] * all_clades[m2].member_num ) / ( all_clades[m1].member_num + all_clades[m2].member_num ); if( ! strcmp(clust_sim , "max") ) new_similarity = maxf2( clade_similarity[i][m1] , clade_similarity[i][m2] ); if( ! strcmp(clust_sim , "min") ) new_similarity = minf2( clade_similarity[i][m1] , clade_similarity[i][m2] ); clade_similarity[i][m1] = new_similarity; clade_similarity[m1][i] = new_similarity; } all_clades[m2].valid = 0; for(k = 0 ; k < all_clades[m2].member_num ; k++) all_clades[m1].member[ all_clades[m1].member_num + k ] = all_clades[m2].member[ k ] ; all_clades[m1].member_num = all_clades[m1].member_num + all_clades[m2].member_num; for(k = 0 ; k < 2 ; k++) { branch_len[k] = depth - all_clades[ max_pair[k] ].depth; sprintf( l_name[k],":%f", branch_len[k]); } all_clades[m1].depth = depth; strcpy(string,"("); strcat(string, all_clades[m1].name); strcat(string,l_name[0]); /* strcat(string,",\n"); */ strcat(string, all_clades[m2].name); strcat(string,l_name[1]); strcat(string,")"); strcpy( all_clades[m1].name , string ); } } strcat(string, ";"); i = strlen( string ) + 2; if( (upg_str = (char *) calloc( i , sizeof(char) )) == NULL) { printf(" problems with memory allocation for `upg_str'\n \n"); exit(1); } for(i = 0 ; i <= strlen( string ) ; i++ ) upg_str[i] = string[i] ; } /* av_tree_print */ void print_log( struct multi_frag *d , FILE *fp_l , FILE *fp_fs ) { int i, j, mn, pv, percent, this_frag_trans , frg_count = 0 ; struct multi_frag *diagonal; char hc ; if(long_output) { fprintf(fp_l," \n \n Iteration %d:\n", istep ); if( istep < 10 ) fprintf(fp_l," ------------"); else fprintf(fp_l," -------------"); } for(i= 0 ; i 2 ) { fprintf(fp_l, "\n \n \n \n Pairwise alignment "); fprintf(fp_l, "%d/%d", i + 1, j + 1); fprintf(fp_l, " (%s / %s) \n" ,seq_name[i] ,seq_name[j] ); fprintf(fp_l, " ========================="); fprintf(fp_l, "===================== "); } fprintf(fp_l, " \n \n \n"); } pairalignsum = 0; pairalignlen = 0; diagonal = d; while(diagonal != NULL) { frg_count++ ; if( diagonal->s[0] == i && diagonal->s[1] == j) { if(diagonal->sel) { if(long_output) { fprintf(fp_l," *"); fprintf(fp_l," (%3d,", diagonal->b[0]); } pairalignsum = pairalignsum + diagonal->weight; pairalignlen = pairalignlen + diagonal->ext; } else if(long_output) fprintf(fp_l," (%3d,", diagonal->b[0]); if(long_output) { fprintf(fp_l,"%3d) ", diagonal->b[1]); fprintf(fp_l," wgt:%7.3f ", diagonal->weight); if(seqnum > 2) if(overlap_weights) fprintf(fp_l," olw:%7.3f ", diagonal->ow); fprintf(fp_l,"len: %2d", diagonal->ext); if( ( wgt_type == 3 ) || crick_strand ) { if( diagonal->trans ) fprintf(fp_l," P-frg" ); else fprintf(fp_l," N-frg" ); } if( diagonal->trans ) if( crick_strand ) { if( diagonal->cs ) fprintf(fp_l,", CRICK strand " ); else fprintf(fp_l,", WATSON strand " ); } } if( frg_mult_file_v ) { fprintf(fp_fs,"FRG %d ", frg_count ); fprintf(fp_fs,"name: %s %s ", seq_name[i] , seq_name[j] ) ; fprintf(fp_fs,"seq: %d %d ", i + 1 , j + 1 ) ; fprintf(fp_fs,"beg: %d %d ", diagonal->b[0], diagonal->b[1]); fprintf(fp_fs,"len: %d ", diagonal->ext); fprintf(fp_fs,"wgt:%7.3f ", diagonal->weight); if(diagonal->sel) fprintf(fp_fs," CONS "); else fprintf(fp_fs," NON-CONS "); fprintf(fp_fs,"\n") ; fprintf(fp_fs,"SEG1 "); for(pv = 0 ; pv < diagonal->ext ; pv ++) fprintf(fp_fs,"%c", seq[i][ diagonal->b[0] + pv ] ); fprintf(fp_fs,"\n"); fprintf(fp_fs,"SEG2 "); for(pv = 0 ; pv < diagonal->ext ; pv ++) fprintf(fp_fs,"%c", seq[j][ diagonal->b[1] + pv ] ); fprintf(fp_fs,"\n"); fprintf(fp_fs,"\n"); } if( frg_mult_file & ! frg_mult_file_v ) { if( diagonal->sel ) { fprintf(fp_fs," %d %d ", i + 1 , j + 1 ) ; fprintf(fp_fs," %d %d ", diagonal->b[0], diagonal->b[1]); fprintf(fp_fs," %d \n", diagonal->ext); } } if(long_output) { fprintf(fp_l,"\n"); if( wgt_type == 2 || ( ( wgt_type == 3 ) && diagonal->trans ) ) this_frag_trans = 1; else this_frag_trans = 0; if( this_frag_trans ) { fprintf(fp_l,"\n "); for(pv = 0 ; pv < diagonal->ext ; pv ++) { hc = amino_acid[ amino[i][ diagonal->b[0] + pv - 1 ] ] ; if( crick_strand ) if( diagonal->cs ) hc = amino_acid[ amino_c[i][ diagonal->b[0] + pv - 1 ] ] ; if( ( pv % 3 ) == 0 ) fprintf(fp_l,"/"); if( ( pv % 3 ) == 1 ) fprintf(fp_l,"%c", hc ) ; if( ( pv % 3 ) == 2 ) fprintf(fp_l,"\\"); } } fprintf(fp_l,"\n "); for(pv = 0 ; pv < diagonal->ext ; pv ++) fprintf(fp_l,"%c", seq[i][ diagonal->b[0] + pv ] ); fprintf(fp_l,"\n"); fprintf(fp_l," "); for(pv = 0 ; pv < diagonal->ext ; pv ++) fprintf(fp_l,"%c", seq[j][ diagonal->b[1] + pv ] ); if( this_frag_trans ) { fprintf(fp_l,"\n "); for(pv = 0 ; pv < diagonal->ext ; pv ++) { hc = amino_acid[ amino[j][ diagonal->b[1] + pv - 1 ] ] ; if( crick_strand ) if( diagonal->cs ) hc = amino_acid[ amino_c[j][ diagonal->b[1] + pv - 1 ] ] ; if( ( pv % 3 ) == 0 ) fprintf(fp_l,"\\"); if( ( pv % 3 ) == 1 ) fprintf(fp_l,"%c", hc ) ; if( ( pv % 3 ) == 2 ) fprintf(fp_l,"/"); } } fprintf(fp_l,"\n \n"); } } /* if( diagonal->s[0] == i && diagonal->s[1] == j) */ diagonal = diagonal->next; } /* while(diagonal != NULL) */ percent = pairalignlen*100/mini2(seqlen[i],seqlen[j]); if(long_output) { fprintf(fp_l,"\n Sum of diagonal scores: %f\n", pairalignsum); fprintf(fp_l," Aligned residues: %d\n", pairalignlen); fprintf(fp_l," (%d percent of the shorter", percent); fprintf(fp_l," sequence aligned)\n"); } } /* for(i = 0 ; i < seqnum ; i++) for(j = i + 1 ; j < seqnum ; j++) */ } /* print_log */ dialign_package/src/makefile0000644017777600135610000000176710206406467017423 0ustar nobodydialign00000000000000 ############################### # # # # # Makefile for DIALIGN # # # # # ############################### CC = gcc CFLAGS = -c -O -I$ -DCONS #CFLAGS = -g -c -I$ -DCONS LIBS = -lm # OBJS = dialign.o functions.o para.o \ output.o wgt.o anchor.o regex.o \ input.o frag_chain.o \ alig_graph_closure.o pratique.o # dialign2-2: $(OBJS) $(CC) $(OBJS) $(LIBS) -o dialign2-2 # $(CC) -g $(OBJS) $(LIBS) -o dialign2-2_db # # # Subroutines # dialign.o: dialign.c $(CC) $(CFLAGS) dialign.c functions.o: functions.c $(CC) $(CFLAGS) functions.c input.o: input.c $(CC) $(CFLAGS) input.c frag_chain.o: frag_chain.c $(CC) $(CFLAGS) frag_chain.c para.o: para.c $(CC) $(CFLAGS) para.c output.o: output.c $(CC) $(CFLAGS) output.c wgt.o: wgt.c $(CC) $(CFLAGS) wgt.c regex.o: regex.c $(CC) $(CFLAGS) regex.c anchor.o: anchor.c $(CC) $(CFLAGS) anchor.c # dialign_package/src/dialign.c0000644017777600135610000010603310206406467017466 0ustar nobodydialign00000000000000 /************************\ * * * DIALIGN 2.2.1 * * * * dialign.c * * * * written by * * * * B. Morgenstern * * * \************************/ #include #include #include #include #include #include #include "dialign.h" #include "define.h" #include "alig_graph_closure.h" FILE *fp_dia, *fp_dpa, *fp_frg , *fp_mot ; struct multi_frag *anchor_frg ; int col_score = 0; int char_num[ MAX_REGEX ] ; char *mot_char[ MAX_REGEX ] ; int regex_len , mot_len = 0 ; clock_t beg_pa , end_pa , beg_ali , end_ali , beg_ts , end_ts ; float time_diff_pa , time_diff_ali , perc_pa_time , time_diff_srt ; float total_pa_time = 0 ; float mot_factor , mot_offset_factor , max_mot_offset ; int wgt_type_plot = 0 , motifs = 0 ; int bubblesort = 0 , cd_gobics = 0 ; int nas = 0 , ref_seq = 0 , i_max ; int speed_optimized = 0 ; int online = 0 ; int time_stamps = 0 ; int break1 = 0 ; int break2 = 0 ; int wgt_print = 0 ; int wgt_print_x = 0 ; short max_itnum = MAX_ITNUM ; int quali_num = 1 ; int wgt_plot = 0 ; int self_comparison = 0; short exclude_frg = 0; int ***exclude_list ; int max_sim_score = -2000 ; int sf_mat = 0 ; char nuc1, nuc2, nuc3 ; short crick_strand = 0; int frg_count = 0; int dna_speed = 0; char pst_name[NAME_LEN]; int cont_it = 1 , wgt_type = 0 ; int mask = 0, strict = 0 , textual_alignment = 1; char prn[ NAME_LEN ] ; int redundant, print_max_nd = 1; int lmax = MAX_DIA; char **arguments; int pr_av_nd = 0, pr_av_max_nd ; char input_line[ NAME_LEN ]; char input_parameters[ NAME_LEN ]; int print_status = 0 ; char clust_sim[NAME_LEN] ; float tot_weight = 0, av_len; int anchors = 0; int pa_only = 0; int dia_num = 0; int max_dia_num = 0; float av_dia_num = 0; float av_max_dia_num = 0; int afc_file = 0; int afc_filex = 0; int dia_pa_file = 0; int frag_file = 0; int argnum; int standard_out = 0; int plot_num = 4 ; int default_name = 1; int fasta_file = 0; int cw_file = 0; int msf_file = 0; char *upg_str; int dcount = 0; int **shift; int thr_sim_score = 4 ; char *seq[MAX_SEQNUM]; /* sequences */ char *newseq[MAX_SEQNUM]; /* sequences */ int sim_score[21][21]; /* similarity matrix */ float av_sim_score_pep ; float av_sim_score_nuc ; float **glob_sim; /* overall similarity between any two sequences */ float **wgt_prot ; /* `weight' of diagonals */ float **wgt_dna ; /* `weight' of diagonals */ float **wgt_trans ; /* `weight' of diagonals */ float **min_weight; /* `weight' of diagonals */ int min_dia = MIN_DIA ; /* minimum length of diagonals */ int max_dia = MAX_DIA ; /* maximum length of diagonals */ int iter_cond_prob = 0; int *seqlen; /* lengths of sequences */ char *full_name[MAX_SEQNUM] ; float **pair_score; short **cont_it_p; float score; int maxlen; /* maximum length of sequences */ int seqnum; /* number of sequences */ int *num_dia_bf; /* num_dia_bf[ istep ] = number of diagonals from all pairwise alignments BEFORE FILTER PROCEDURE in iteration step `istep' */ int *num_dia_af; /* num_dia_af[istep] = number of diagonals from all pairwise alignments AFTER FILTER PROCEDURE in iteration step `it' */ int num_dia_anc; /* number of diagonals definde by anchored regions */ int num_all_it_dia = 0; /* total number of diagonals in multiple alignment in all iteration steps */ float weight_sum_bf; /* sum of weights of diagonals in multiple alignment before filter procedure */ float weight_sum_af; /* sum of weights of diagonals in multiple alignment after fliter procedure*/ float threshold = 0.0 ; /* threshold T */ int num_dia_p; /* number of diagonals in pairwise alignment */ int long_output = 0; /* if long_output = 1, a log-file is produced. */ int frg_mult_file = 0 ; int frg_mult_file_v = 0 ; int overlap_weights = 1 ; int ow_force = 0 ; int anc_num = 0; /* number of anchored regions (specified in file *.anc) */ int par_count; /* number of parameters */ float pairalignsum; /* sum of weights in pairwise alignment */ int pairalignlen; /* sum of aligned residues in pairwise alignment */ char amino_acid[22]; int istep; struct multi_frag /* pointer to first diagonal in multiple alignment */ *this_it_dia; /* in current iteration step */ struct multi_frag /* pointer to first diagonal in multiple alignment */ *all_it_dia; /* in all iteration step */ struct multi_frag *end_dia; /* pointer to last diagonal in multiple alignment */ char par_dir[NAME_LEN]; char *seq_name[MAX_SEQNUM]; char mat_name[NAME_LEN]; /* name of file containing similarity matrix */ char mat_name_p[NAME_LEN]; char anc_name[NAME_LEN]; /* anchored regions */ char seq_file[NAME_LEN]; char input_name[NAME_LEN]; char tmp_str[NAME_LEN]; char output_name[NAME_LEN]; char printname[NAME_LEN]; char mot_regex[MAX_REGEX] ; char *par_file; short **mot_pos ; /* positions of pre-defined motifs */ int **amino; /* amino acid residues in protein sequences or translated DNA sequences, respective */ int **amino_c; /* amino acid residues on crick strand */ CLOSURE *clos; /* closure data structure for GABIOS-LIB */ int ***open_pos; /* open_pos[i][j][p] = 1, if the p-th residue of sequence i is not yet directly (by one diagonal) aligned with any residue of sequence j and open_pos[i][j][r] = 0 otherwise. So, at the beginning of the first iteration step, all values are 1. In the subsequent iteration steps, only those parts of the sequence are considered, that are not yet aligned. */ struct multi_frag *pair_dia; /* diagonals in pairwise alignemnt */ double **tp400_prot ; /* propability distribution for sums of similarity socores in diagonals occurring in comparison matrix (by random experiments and approximation */ double **tp400_dna ; /* propability distribution for sums of similarity socores in diagonals occurring in comparison matrix (by random experiments and approximation */ double **tp400_trans ; /* propability distribution for sums of similarity socores in diagonals occurring in comparison matrix (by random experiments and approximation */ char dia_pa_name[NAME_LEN]; char frag_file_name[NAME_LEN]; char mot_file_name[NAME_LEN]; /********************************/ /* prototypes */ /********************************/ extern float mot_dist_factor ( int offset , float parameter ) ; extern int word_count( char *seq ) ; extern void subst_mat(char *file_name, int fragno , struct multi_frag *smp ); extern int seq_read( char *in_file , char *sq[MAX_SEQNUM] , char **sqn , char **fsqn) ; extern int anc_read( char *file_name ) ; extern int multi_anc_read( char *file_name ) ; extern void randomize( int r_numb , FILE *fp1 ); extern int mini2(int a, int b); extern int maxi2(int a, int b); extern int mini3(int a, int b, int c); extern int num_test( char *cp ); extern void mini(int *a, int b); extern void maxi(int *a, int b); extern void filter( int *num, struct multi_frag *vector ); extern void throw_out( float *weight_sum ); extern void sel_test(); extern float frag_chain( int n1 , int n2 , FILE *fp , FILE *fp2, int *num ); extern void para_read( int num , char **arg ); extern void frag_sort( int number , struct multi_frag *dp , int olw ); extern void ow_frag_sort( int number , struct multi_frag *dp , int olw ); extern void bubble_sort( int number , struct multi_frag *dp ); extern void ow_bubble_sort( int number , struct multi_frag *dp ); extern void seq_shift(); extern int translate(char c1, char c2, char c3, int s , int i); extern char invert( char c1 ) ; extern int int_test(float f); extern int match_test( struct multi_frag *dia, int mn); extern void para_print(char *s_f, FILE *f); extern void ali_arrange(int fragno , struct multi_frag *smp, FILE *fp, FILE *fp2, FILE *fp3 , FILE *fp4 , FILE *fp_csc ); extern void print_log( struct multi_frag *d , FILE *fp_l , FILE *fp_fs); extern void print_fragments( struct multi_frag *d , FILE *fp_frg ); extern void tp400_read( int wgt_type , double **pr_ptr ); extern void ow_add(struct multi_frag *sm1 , struct multi_frag *sm2); extern void av_tree_print(); extern void matrix_read( FILE *fp_mat ) ; extern void mem_alloc( ) ; /******************************/ /* main */ /******************************/ main(int argc, char **argv) { int k, anc1, dia_counter, tmpi1, tmpi2 ; struct multi_frag *current_dia, *diagonal1, *diagonal2, *anc_dia; /* pointers to diagonals in multiple alignment */ char str[NAME_LEN], dist_name[NAME_LEN]; char par_str[NAME_LEN]; char *char_ptr; char prn2[NAME_LEN]; char logname[NAME_LEN]; char fsm_name[NAME_LEN]; char dia_name[NAME_LEN]; char csc_name[NAME_LEN]; char itname[NAME_LEN], itname2[NAME_LEN], itname3[NAME_LEN]; char itname4[NAME_LEN]; char dialign_dir[NAME_LEN]; int i, j, hv, sv, fv; FILE *fp_ali, *fp2, *fp3, *fp4, *fp_log, *fp_fsm, *fp_st , *fp_csc ; FILE *fp_matrix ; /* file containing similarity matrix */ strcpy(mat_name,MATNAME); strcpy( clust_sim , "av" ); par_file = (char *) calloc((size_t) NAME_LEN , sizeof(char) ); if( time_stamps ) beg_ali = clock() ; strcpy ( dialign_dir , "DIALIGN2_DIR" ); if ((par_file = getenv(dialign_dir)) == NULL) { printf("\n \n \n Please set the environmentvariable DIALIGN2_DIR \n"); printf(" as described in the README file \n"); exit(1); } argnum = argc; strcpy( par_dir , par_file ); if(argc == 1) { printf("\n usage: %s [ options ] \n\n", argv[0] ); printf(" contains input sequences in FASTA format.\n"); printf(" Per default, sequences are assumed to be protein sequences.\n" ) ; printf(" For DNA alignment, please use one of these options: \n\n"); printf(" -n DNA sequences; similarity calculated at the nucleotide level \n\n"); printf(" -nt DNA sequences; similarity calculated at the peptide level\n"); printf(" (by translation using the genetic code) \n\n"); printf(" -lgs long genomic sequences: Both nucleotide and peptide\n"); printf(" similarities calculated \n\n"); printf(" Many more options are available, please consult the \n"); printf(" DIALIGN USER_GUIDE that should come with the DIALIGN package.\n"); printf(" For more information on DIALIGN, please visit the DIALIGN\n"); printf(" home page at BiBiServ (Bielefeld Bioinformatic Server): \n\n") ; printf(" http://bibiserv.techfak.uni-bielefeld.de/dialign/ \n\n"); exit(1) ; } arguments = ( char ** ) calloc( argnum , sizeof ( char * ) ); for( i = 0 ; i < argnum ; i++ ) { arguments[i] = ( char *) calloc( NAME_LEN , sizeof (char) ); strcpy( arguments[i] , argv[i] ); } strcpy( input_name , argv[ argc - 1 ] ); threshold = 0.0 ; para_read( argnum , arguments ); if( ( textual_alignment == 0 ) && ( col_score == 1 ) ) { printf("\n\n Option -csc makes sense only if \"textual alignment\""); printf(" is produced. \n"); printf(" This can be enforced with option -ta \n\n"); printf(" program terminated \n\n\n"); exit(1) ; } if( cd_gobics ) { strcpy( input_line , "program parameters: " ) ; for( i = 1 ; i < ( argnum -1 ) ; i++ ) { strcat( input_line , argv[i] ); strcat( input_line , " " ); } } else { strcpy( input_line , "program call: " ) ; for( i = 0 ; i < argnum ; i++ ) { strcat( input_line , argv[i] ); strcat( input_line , " " ); } } if ( wgt_type > 0 ) strict = 1 ; strcpy( seq_file , input_name ); if( ( ! strcmp( input_name + strlen( input_name ) - 4 , ".seq" ) ) || ( ! strcmp( input_name + strlen( input_name ) - 3 , ".fa" ) ) || ( ! strcmp( input_name + strlen( input_name ) - 6 , ".fasta" ) ) ) if( ( char_ptr = strrchr(input_name,'.') ) != NULL) *char_ptr = '\0'; strcpy( anc_name , input_name ); strcat( anc_name , ".anc" ); seqnum = seq_read( seq_file , seq , seq_name , full_name ) ; if ( motifs ) regex_parse( mot_regex ) ; if( ( seqnum == 2 ) && ( iter_cond_prob == 0 ) ) max_itnum = 1 ; if( ( ow_force == 0 ) && ( seqnum > OVERLAP_THRESHOLD ) ) overlap_weights = 0; if( seqnum == 2 ) overlap_weights = 0; if( seqnum < 2 ) { if( cd_gobics ) { printf("\n\n Something is wrong with your sequence file. Maybe you entered a\n"); printf(" MS WORD or RFT file or your file contains only one single sequence.\n"); printf(" Please note that our server only accepts plain text files. \n\n"); printf(" For more information, please consult our online manual \n"); printf(" at the CHAOS/DIALIGN home page:\n\n"); printf(" http://dialign.gobics.de/chaos-dialign-manual"); } else { printf("\n\n Your sequence file containes only a single sequence.\n"); printf(" Please make sure your input file contains at least two sequences.\n\n"); printf(" For more information, please consult the online manual \n"); printf(" at the DIALIGN home page: \n\n"); printf(" http://bibiserv.techfak.uni-bielefeld.de/dialign/manual.html "); } printf("\n \n \n \n \n"); exit(1); } maxlen = 0; if( (pair_score = (float **) calloc( seqnum , sizeof(float *) )) == NULL) { printf(" problems with memory allocation for `pair_score' ! \n \n"); exit(1); } for(i=0;i 1 ) { strcpy(str,par_dir); strcat(str,"/"); strcat(str,mat_name); strcpy(mat_name_p,str); if( (fp_matrix = fopen(mat_name_p, "r")) == NULL) { printf("\n\n Cannot find the file %s \n\n", mat_name ); printf(" Make sure the environment variable DIALIGN2_DIR points\n"); printf(" to a directory containing the files \n\n"); printf(" BLOSUM \n tp400_dna\n tp400_prot \n tp400_trans \n\n" ); printf(" These files should be contained in the DIALIGN package \n\n\n" ) ; exit(1) ; printf("\n \n \n \n ATTENTION ! \n \n"); printf("\n There is no similarity matrix `%s'. \n", mat_name); printf(" in the directory \n \n"); printf(" %s\n \n", par_dir); exit(1); } } if( wgt_type != 1 ) matrix_read( fp_matrix ); mem_alloc( ); if( wgt_type != 1 ) if( (amino = (int **) calloc( seqnum , sizeof(int *) ) ) == NULL) { printf(" problems with memory allocation"); printf(" for `amino' ! \n \n"); exit(1); } if( wgt_type != 1 ) for( i = 0 ; i < seqnum ; i++ ) if( (amino[i] = (int *) calloc( ( seqlen[i]+5 ) , sizeof(int) ) ) == NULL) { printf(" problems with memory allocation"); printf(" for `amino[%d]' ! \n \n", i); exit(1); } if( crick_strand ) { if( (amino_c = (int **) calloc( seqnum , sizeof(int *) ) ) == NULL) { printf(" problems with memory allocation"); printf(" for `amino_c' ! \n \n"); exit(1); } for( i = 0 ; i < seqnum ; i++ ) if( (amino_c[i] = (int *) calloc( ( seqlen[i]+5 ) , sizeof(int) ) ) == NULL) { printf(" problems with memory allocation"); printf(" for `amino_c[%d]' ! \n \n", i); exit(1); } } /****************************************************** * * * read file, that contains data of anchored regions * * * ******************************************************/ if( anchors ) { multi_anc_read( input_name ); } if( exclude_frg ) { if( ( exclude_list = (int ***) calloc( seqnum , sizeof(int **) )) == NULL) { printf(" problems with memory allocation for 'exclude_list' \n \n"); exit(1); } for(i = 0 ; i < seqnum ; i++ ) if( ( exclude_list[ i ] = (int **) calloc( seqnum , sizeof(int *) )) == NULL) { printf(" problems with memory allocation for 'exclude_list' \n \n"); exit(1); } for(i = 0 ; i < seqnum ; i++ ) for(j = 0 ; j < seqnum ; j++ ) if( ( exclude_list[ i ][ j ] = (int *) calloc( seqlen[ i ] + 1 , sizeof(int) )) == NULL) { printf(" problems with memory allocation for 'exclude_list' \n \n"); exit(1); } exclude_frg_read ( input_name , exclude_list ) ; } if( wgt_type == 0 ) tp400_read( 0 , tp400_prot); if( wgt_type % 2 ) tp400_read( 1 , tp400_dna ); if( wgt_type > 1 ) tp400_read( 2 , tp400_trans ); /****************************\ * * * Name of output files * * * \****************************/ if( default_name ) { strcpy( printname , input_name); strcpy( prn , printname); } else { strcpy( printname , output_name ); strcpy( prn , printname); } strcpy(prn2 , prn); if( default_name ) strcat(prn,".ali"); strcat(prn2,".fa"); strcpy(logname,printname); strcat(logname,".log"); strcpy(fsm_name , printname); strcat(fsm_name,".fsm"); if( print_status ) { strcpy( pst_name , printname ); strcat( pst_name,".sta"); } if( afc_file ) { strcpy( dia_name , printname ); strcat( dia_name , ".afc" ); fp_dia = fopen( dia_name , "w" ); fprintf(fp_dia,"\n # %s \n\n seq_len: " , input_line ); for( i = 0 ; i < seqnum ; i++ ) fprintf(fp_dia," %d ", seqlen[i] ); fprintf(fp_dia,"\n\n"); } if( col_score ) { strcpy( csc_name , printname ); strcat( csc_name , ".csc" ); fp_csc = fopen( csc_name , "w" ); } if( dia_pa_file ) { strcpy( dia_pa_name , printname ); strcat( dia_pa_name , ".fop" ); fp_dpa = fopen( dia_pa_name , "w" ); fprintf(fp_dpa,"\n # %s \n\n seq_len: " , input_line ); for( i = 0 ; i < seqnum ; i++ ) fprintf(fp_dpa," %d ", seqlen[i] ); fprintf(fp_dpa,"\n\n"); fclose( fp_dpa ) ; } if( motifs ) { strcpy( mot_file_name , printname ); strcat( mot_file_name , ".mot" ); fp_mot = fopen( mot_file_name , "w" ); fprintf(fp_mot,"\n # %s \n\n " , input_line ); fprintf(fp_mot," motif: %s \n\n", mot_regex ); fprintf(fp_mot," max offset for motifs = %d \n\n", (int) max_mot_offset ); fprintf(fp_mot," the following fragments contain the motif: \n\n" ); fprintf(fp_mot," seq1 seq2 beg1 beg1 len wgt" ); fprintf(fp_mot," # mot mot_wgt \n\n" ); } if( frag_file ) { strcpy( frag_file_name , printname ); strcat( frag_file_name , ".frg" ); fp_frg = fopen( frag_file_name , "w" ); fprintf(fp_frg,"\n # %s \n\n seq_len: " , input_line ); for( i = 0 ; i < seqnum ; i++ ) fprintf(fp_frg," %d ", seqlen[i] ); fprintf(fp_frg,"\n sequences: " ); for( i = 0 ; i < seqnum ; i++ ) fprintf(fp_frg," %s ", seq_name[i] ); fprintf(fp_frg ,"\n\n"); } clos = newAligGraphClosure(seqnum, seqlen, 0, NULL); if( (open_pos = (int *** ) calloc( seqnum , sizeof(int **))) == NULL) { printf("Problems with memory allocation for open_pos\n"); exit(1); } for(i=0;i 1 ) for(hv=0;hvnext = (struct multi_frag *) calloc( 1 , sizeof(struct multi_frag) ); end_dia = current_dia; current_dia = current_dia->next; current_dia->pred = end_dia; } num_dia_bf[ istep ] = num_dia_bf[ istep ] + num_dia_p; for(hv=0; hvnext != NULL ) { dia_counter++; if( print_status ) if( ( dia_counter % 100 ) == 0 ) { fp_st = fopen( pst_name ,"w"); fprintf(fp_st," dsd %s \n", input_line); fprintf(fp_st,"\n\n\n Status of the program run:\n"); fprintf(fp_st," ==========================\n\n"); if( seqnum > 2 ) { fprintf(fp_st," iteration step %d in ", istep); fprintf(fp_st,"multiple alignment\n" ); } fprintf(fp_st," calculating overlap weight for diagonals\n"); fprintf(fp_st," current diagonal = %d\n\n", dia_counter ); fprintf(fp_st," total number of"); fprintf(fp_st," diagonals: %d\n\n\n\n", num_dia_bf[ istep ]); fclose(fp_st); } diagonal2 = diagonal1->next; while(diagonal2->next != NULL) { if( diagonal1->trans == diagonal2->trans ) ow_add(diagonal1 , diagonal2); diagonal2 = diagonal2->next; } diagonal1 = diagonal1->next; } if( bubblesort ) ow_bubble_sort( num_dia_bf[ istep ] , this_it_dia ); else frag_sort( num_dia_bf[ istep ] , this_it_dia , overlap_weights ); } else /* no overlap_weights */ { beg_ts = clock() ; if( bubblesort ) bubble_sort( num_dia_bf[ istep ] , this_it_dia ); else frag_sort( num_dia_bf[ istep ] , this_it_dia , overlap_weights ); end_ts = clock() ; time_diff_srt = (float) ( end_ts - beg_ts ) / CLOCKS_PER_SEC ; if( time_stamps ) printf (" time_diff_srt = %f \n", time_diff_srt ); } num_dia_af[ istep ] = num_dia_bf[ istep ]; weight_sum_bf = weight_sum_af; pairalignsum = 0; pairalignlen = 0; filter( num_dia_af + istep , this_it_dia); num_all_it_dia = num_all_it_dia + num_dia_af[ istep ]; /* if( pa_only == 0 ) { printf("\n\n istep = %d, filter finished - exit \n\n", istep ); exit(1); } */ weight_sum_af = 0; print_log( this_it_dia , fp_log , fp_fsm ); if( frag_file ) print_fragments( this_it_dia , fp_frg ); throw_out( &weight_sum_af ); sel_test( ); threshold = threshold ; if( break2 ) { printf("\n break2\n"); exit(1) ; } } /* while ( cond_it == 1 ) */ /***************************\ * * * ITERATION END * * * \***************************/ strcpy( dist_name , printname); strcat(dist_name , ".dst"); if ( ref_seq == 0 ) av_tree_print(); if( standard_out ) fp_ali = stdout; if(sf_mat){ subst_mat( input_name , num_all_it_dia , all_it_dia ) ; } if( textual_alignment ) ali_arrange( num_all_it_dia , all_it_dia , fp_ali , fp2, fp3, fp4, fp_csc ); if(long_output) { /* fprintf(fp_log "\n\n thr = %f , lmax = %d , speed = %f */ fprintf(fp_log, "\n\n total sum of weights: %f \n\n\n", tot_weight); fclose(fp_log); } if( argnum == 1 ) { printf("\n Program terminated normally\n"); printf(" Results are contained in file `%s' \n \n \n", itname); } av_dia_num = 2 * dia_num ; av_dia_num = av_dia_num / ( seqnum * ( seqnum - 1) ) ; av_max_dia_num = 2 * max_dia_num ; av_max_dia_num = av_max_dia_num / ( seqnum * ( seqnum - 1) ) ; tmpi1 = av_dia_num ; tmpi2 = av_max_dia_num ; if(pr_av_nd) printf(" %d ", tmpi1 ); if(pr_av_max_nd) printf(" %d ", tmpi2 ); if(pr_av_nd) fprintf(fp_ali, " %d fragments considered for alignment \n", tmpi1 ); if(pr_av_max_nd) fprintf(fp_ali, " %d fragments simultaneously stored \n\n", tmpi2 ); if( textual_alignment ) fclose(fp_ali); if( time_stamps ){ end_ali = clock() ; time_diff_ali = (float) ( end_ali - beg_ali ) / CLOCKS_PER_SEC ; perc_pa_time = total_pa_time / time_diff_ali * 100 ; printf (" time_diff_ali = %f \n", time_diff_ali ); printf (" total_pa_time = %f \n", total_pa_time ); printf (" corresponds to %f percent \n\n", perc_pa_time ); } } /* main */ dialign_package/src/dialign.h0000644017777600135610000000416110206406467017472 0ustar nobodydialign00000000000000 #define PAPER_WIDTH 80 #define MLINE 1000 #define MAX_REGEX 1000 #define NAME_LEN 1000 #define SEQ_NAME_LEN 12 #define MAX_SEQNUM 10000 #define MAX_ITNUM 3 #define MAX_INPUT_LINE 10000 #define MIN_MOT_WGT 0.1 #define MAX_CSC 10 /**************************\ * * * default parameters * * * \**************************/ #define BETA 0 #define WEB 0 #define OVERLAP_THRESHOLD 35 #define MIN_DIA 1 #define MAX_DIA 40 #define MATNAME "BLOSUM" #define WEAK_WGT_TYPE_THR 0.5 #define STRONG_WGT_TYPE_THR 0.75 struct pair_frag {int b1, b2, ext; float weight; short trans, cs; struct pair_frag *prec, *last; float sum; }; /* fragments in function `pairalign' b1, b2: begin of the diagonal ext: length of the diagonal weight: weight of the diagonal prec: preceding diagonal in dot matrix last: last diagonal ending in the same column sum: sum of weights accumulated cs: crick strand trans: translation */ struct multi_frag {int b[2], s[2], ext, it; float weight, ow; short sel, trans; short cs; struct multi_frag *next, *pred;}; /* fragments outside function `pairalign' b[0], b[1]: begin of the diagonal s[0], s[1]: sequences, to which diagonal belongs ext: length of the diagonal weight: individual weight of the diagonal ow: overlap weight of the diagonal sel: 1, if accepted in filter proces, 0 else trans: translation cs: crick strand it: iteration step *next: next diagonal */ struct leaf {int s1, s2, clade;}; struct seq_pair {int s1, s2; float weight;}; struct subtree { int member_num, valid ; int *member; char *name ; float depth; }; dialign_package/src/define.h0000644017777600135610000000053010206406467017311 0ustar nobodydialign00000000000000#define INT16 short int #ifdef __alpha #define INT32 int #else #define INT32 long int #endif #define REAL32 float #define REAL64 double #ifndef TRUE #define TRUE 1 #endif #ifndef FALSE #define FALSE 0 #endif #ifndef MAC #define Malloc malloc #define Calloc calloc #define Realloc realloc #define Free free #endif #define STATUS 0x10000002 dialign_package/src/output.c0000644017777600135610000007545210430615031017415 0ustar nobodydialign00000000000000 /*******************\ * * * DIALIGN 2 * * * * output.c * * * \*******************/ #include #include #include #include #include #include "define.h" #include "dialign.h" #include "alig_graph_closure.h" extern int cd_gobics , wgt_type_plot , col_score ; extern int ref_seq, anchors, speed_optimized, online ; extern short crick_strand ; extern float sf_mat_thr ; extern int **amino; extern char amino_acid[ 22 ] ; extern int quali_num , wgt_plot , mask, lgs_option ; extern char input_line[ NAME_LEN ]; extern char clust_sim[ NAME_LEN ] ; extern int msf_file, cw_file; extern int lmax; extern float threshold; extern float av_len ; extern int pr_av_max_nd , wgt_type ; extern int num_dia_p, overlap_weights ; extern int fasta_file; extern char *upg_str; extern int plot_num; extern char *seq[MAX_SEQNUM]; extern int *seqlen; extern int maxlen; extern char *seq_name[MAX_SEQNUM]; extern char *full_name[MAX_SEQNUM]; extern int **shift; extern struct multi_frag *pair_dia; extern struct multi_frag *this_it_dia; extern struct multi_frag *all_it_dia; extern CLOSURE *clos; extern int max_sim_score ; extern int max_dia; extern int seqnum ; extern int num_all_it_dia; extern int frg_count ; extern int mini2(int a, int b) ; extern void new_shift(int s, int p, int dif) ; extern void mini(int *a, int b); extern void maxi(int *a, int b); extern int int_test(float f); extern plot_calc( int num , int e_len, float *w_count, float *pl, struct multi_frag *dia , FILE *fp_csc ) ; extern wgt_type_count( int num , int e_len, int *plus_cnt, int *minus_cnt, int *nuc_cnt , int *frg_inv, struct multi_frag *dia ) ; void subst_mat( char *file_name, int fragno , struct multi_frag *frg ) { int s0 , s1 , i , j , frg_count ; short a0 , a1 ; int ****sbsmt ; struct multi_frag *frag ; char mat_file_name[ NAME_LEN ] ; FILE *fp_mat; if( ( sbsmt = (int **** ) calloc( seqnum , sizeof(int ***))) == NULL) { printf("Problems with memory allocation for sbsmt\n"); exit(1); } for( i = 0 ; i < seqnum ; i++ ) if( ( sbsmt[i] = (int *** ) calloc( seqnum , sizeof(int **))) == NULL) { printf("Problems with memory allocation for sbsmt\n"); exit(1); } for( i = 0 ; i < seqnum ; i++ ) for( j = 0 ; j < seqnum ; j++ ) if( ( sbsmt[i][j] = (int ** ) calloc( 21 , sizeof( int* ) ) ) == NULL) { printf("Problems with memory allocation for sbsmt\n"); exit(1); } for( i = 0 ; i < seqnum ; i++ ) for( j = 0 ; j < seqnum ; j++ ) for( a0 = 0 ; a0 < 21 ; a0++ ) if( ( sbsmt[i][j][a0] = (int * ) calloc( 21 , sizeof( int ) ) ) == NULL) { printf("Problems with memory allocation for sbsmt\n"); exit(1); } for( i = 0 ; i weight > sf_mat_thr ) for( i = 0 ; i < frag->ext ; i++ ) { a0 = amino[ frag->s[0] ][ frag->b[0] + i ] ; a1 = amino[ frag->s[1] ][ frag->b[1] + i ] ; s0 = frag->s[0] ; s1 = frag->s[1] ; sbsmt[ s0 ][ s1 ][ a0 ][ a1 ]++ ; sbsmt[ s1 ][ s0 ][ a1 ][ a0 ]++ ; } frag = frag->next ; } fprintf( fp_mat, "taxanumber: %d ;\n", seqnum) ; fprintf( fp_mat, "description: DIALIGN alignment ;\n" ) ; fprintf( fp_mat, "description: %s;\n", input_line ) ; for( i = 0 ; i < seqnum ; i++ ) fprintf( fp_mat, "taxon: %.3d name: %s ;\n", i + 1 , full_name[i] ) ; for( s0 = 0 ; s0 < seqnum ; s0++ ) for( s1 = s0 + 1 ; s1 < seqnum ; s1++ ) for ( a0 = 1 ; a0 <= 20 ; a0++ ) for( a1 = 1 ; a1 < 21 ; a1++ ) { fprintf( fp_mat, "pair: %.3d %.3d ", s0 + 1, s1 + 1 ); fprintf( fp_mat, " acids: %c%c ", amino_acid[a0] , amino_acid[a1] ); fprintf( fp_mat, " number: %d ;\n", sbsmt[ s0 ][ s1 ][ a0 ][ a1 ] ); } } /* subst_mat */ void print_fragments( struct multi_frag *d , FILE *fp_ff2 ) { struct multi_frag *fragment ; fragment = d; while( fragment != NULL ) { if( fragment->it ){ frg_count++ ; fprintf( fp_ff2, "%6d) ", frg_count ); fprintf( fp_ff2, "seq: %3d %3d ", fragment->s[0] + 1 , fragment->s[1] + 1 ); fprintf( fp_ff2, "beg: %7d %7d ", fragment->b[0] , fragment->b[1] ); fprintf( fp_ff2, "len: %3d ", fragment->ext ); fprintf( fp_ff2, "wgt: %6.2f ", fragment->weight ); fprintf( fp_ff2, "olw: %6.2f ", fragment->ow ); fprintf( fp_ff2, "it: %d ", fragment->it ); if( fragment->sel ) fprintf( fp_ff2, "cons " ); else fprintf( fp_ff2, "incons " ); if( ( wgt_type == 3 ) || crick_strand ) { if( fragment->trans ) fprintf( fp_ff2, " P-frg" ); else fprintf( fp_ff2, " N-frg" ); if( fragment->trans ) if( crick_strand ) if( fragment->cs ) fprintf( fp_ff2, " -" ); else fprintf( fp_ff2, " +" ); } fprintf( fp_ff2, "\n" ); } fragment = fragment->next ; } } void weight_print( float **wgt ) { int i, j , l, s ; FILE *fp; fp = fopen("weight_table","w"); fprintf(fp," len1 = %d, len2 = %d\n\n",seqlen[0], seqlen[1] ); fprintf(fp," \n %s \n\n", input_line ); for( l = 1 ; l <= max_dia ; l++ ) for( s = 0 ; s <= l * max_sim_score ; s++ ) fprintf(fp," %d %d %7.8f \n", l, s, wgt[l][s] ); fclose(fp); } /* weight_print */ void ali_arrange( int fragno , struct multi_frag *d, FILE *fp, FILE *fp2, FILE *fp3 , FILE *fp4 , FILE *fp_col_score ) { int block_no, char_no ; int shift_cond, endlen; int p, pn, i, j, k, l, hv, bc, lc, max_p; int b1, b2, s1, s2, e, dif, sv, lv, add, msf_lines; char sim_char; float weak_wgt_type_thr = WEAK_WGT_TYPE_THR ; float strong_wgt_type_thr = STRONG_WGT_TYPE_THR ; float frac_plus, frac_minus, frac_nuc, f_inv ; char **endseq; char **hseq; char *clear_seq; float *weight_count; int *plus_count; int *minus_count; int *nuc_count; int *frg_involved; float *plot; /* plot[i] = sum of weights of fragments involved at position i normalizet such that the maximum value */ char gap_char = '-'; char ambi_char = ' '; int *begin, *end, *b_len, *first_pos, pl_int ; int b_size; /* size of fragments */ struct multi_frag *fragments, *dia; int **inv_shift; int char_per_line; /* number of residues per line in output file */ char aligned; char_per_line = ( ( PAPER_WIDTH - 18 ) / 11) * 10; dia = d; if( (endseq = (char **) calloc( seqnum , sizeof(char *) )) == NULL) { printf(" problems with memory allocation for `endseq' ! \n \n"); exit(1); } if( (hseq = (char **) calloc( seqnum , sizeof(char *) )) == NULL) { printf(" problems with memory allocation for `hseq' ! \n \n"); exit(1); } if( (begin = (int *) calloc( seqnum , sizeof(int) )) == NULL) { printf(" problems with memory allocation for `begin' ! \n \n"); exit(1); } if( (end = (int *) calloc( seqnum , sizeof(int) )) == NULL) { printf(" problems with memory allocation for `end' ! \n \n"); exit(1); } if( (b_len = (int *) calloc( seqnum , sizeof(int) )) == NULL) { printf(" problems with memory allocation for `b_len' ! \n \n"); exit(1); } if( ( first_pos = (int *) calloc( seqnum , sizeof(int) )) == NULL) { printf(" problems with memory allocation for `first_pos' ! \n \n"); exit(1); } if( (shift = (int **) calloc( seqnum , sizeof(int *) )) == NULL ) { printf("not enough memory available for `shift' !!!!\n"); fprintf(fp,"not enough memory available for `shift' !\n"); exit(1); } for(hv=0 ; hv= 0 ) { for(hv=0;hv 0 ) if( ( fragments = calloc( fragno , sizeof(struct multi_frag) )) == NULL ) { printf("not enough memory available for fragments!\n"); fprintf(fp,"not enough memory available for fragments!\n"); exit(1); } for( hv = 1 ; hv <= fragno ; hv++) { fragments[hv-1] = *dia; dia = dia->next; } for( hv = 0 ; hv < fragno ; hv++ ) for( j = 0 ; j < 2 ; j++ ) { mini( &begin[ fragments[hv].s[j] ] , fragments[hv].b[j] ); maxi( &end[ fragments[hv].s[j] ] , fragments[hv].b[j] + fragments[hv].ext ); } for(hv=0;hv=0;l--) { dif = shift[s2][b2+l] - shift[s1][b1+l]; if (dif > 0 ) { new_shift(s1,b1+l,dif); shift_cond = 1; } } } } /* while (shift_cond) */ endlen = 0; for(hv=0;hv pn ) fprintf(fp, "*"); else fprintf(fp, " "); } fprintf(fp, " \n"); if( plot_num == 1 ) fprintf(fp, " \n"); } if( quali_num ) { for( i = 0 ; i < SEQ_NAME_LEN ; i++ ) { fprintf(fp," "); } fprintf(fp," "); for( i = 0 ; i < mini2( char_per_line , endlen-k*char_per_line ) ; i++ ) { if( !(i%10) )fprintf(fp, " "); pl_int = 9 * plot[ k * char_per_line + i ] / plot_num ; fprintf(fp, "%d", pl_int ); } fprintf(fp, " \n"); } /*********************************************************************** fprintf(fp, " \n"); if( wgt_type > 1 ) { for( i = 0 ; i < SEQ_NAME_LEN ; i++ ) { fprintf(fp," "); } fprintf(fp," plus "); for( i = 0 ; i < mini2( char_per_line , endlen-k*char_per_line ) ; i++ ) { if( !(i%10) )fprintf(fp, " "); fprintf(fp, "%d", plus_count[ k * char_per_line + i ] ); } fprintf(fp, " \n"); } if( wgt_type > 1 ) { for( i = 0 ; i < SEQ_NAME_LEN ; i++ ) { fprintf(fp," "); } fprintf(fp," minus "); for( i = 0 ; i < mini2( char_per_line , endlen-k*char_per_line ) ; i++ ) { if( !(i%10) )fprintf(fp, " "); fprintf(fp, "%d", minus_count[ k * char_per_line + i ] ); } fprintf(fp, " \n"); } if( wgt_type > 1 ) { for( i = 0 ; i < SEQ_NAME_LEN ; i++ ) { fprintf(fp," "); } fprintf(fp," nuc "); for( i = 0 ; i < mini2( char_per_line , endlen-k*char_per_line ) ; i++ ) { if( !(i%10) )fprintf(fp, " "); fprintf(fp, "%d", nuc_count[ k * char_per_line + i ] ); } fprintf(fp, " \n"); fprintf(fp, " \n"); } ************************************************************************/ if( wgt_type_plot ) if( wgt_type == 3 ) { fprintf(fp,"sim. level"); for( i = 0 ; i < SEQ_NAME_LEN ; i++ ) { fprintf(fp," "); } for( i = 0 ; i < mini2( char_per_line , endlen-k*char_per_line ) ; i++ ) { if( !(i%10) )fprintf(fp, " "); sim_char = '.' ; if( frg_involved[ k * char_per_line + i ] ) { f_inv = frg_involved[ k * char_per_line + i] ; frac_plus = plus_count[ k * char_per_line + i ] / f_inv ; frac_minus = minus_count[ k * char_per_line + i ] / f_inv ; frac_nuc = nuc_count[ k * char_per_line + i ] / f_inv ; if ( frac_plus > weak_wgt_type_thr ) if( crick_strand ) sim_char = 'f' ; else sim_char = 'p' ; if ( frac_plus > strong_wgt_type_thr ) if( crick_strand ) sim_char = 'F' ; else sim_char = 'P' ; if ( frac_minus > weak_wgt_type_thr ) sim_char = 'r' ; if ( frac_minus > strong_wgt_type_thr ) sim_char = 'R' ; if ( frac_nuc > weak_wgt_type_thr ) sim_char = 'n' ; if ( frac_nuc > strong_wgt_type_thr ) sim_char = 'N' ; } fprintf(fp, "%c", sim_char ); } fprintf(fp, " \n"); fprintf(fp, " \n"); } fprintf(fp, " \n"); } /* for(k=0;k<=lc;k++) */ if( fasta_file ) { for(sv = 0 ; sv < seqnum ; sv++ ) { fprintf(fp2,">%s", full_name[sv]); for(i = 0 ; i < endlen ; i++) { if( ! ( i % 50 ) ) fprintf(fp2,"\n"); fprintf(fp2,"%c", endseq[sv][i]); } fprintf(fp2,"\n "); if( sv < ( seqnum - 1 ) ) fprintf(fp2,"\n"); } } if( cw_file ) { block_no = 0; fprintf(fp4,"DIALIGN 2.1 multiple sequence alignment \n\n"); fprintf(fp4,"// \n\n\n"); while( block_no * 60 < endlen ) { char_no = mini2( 60 , ( endlen - block_no * 60 ) ) ; for( sv = 0 ; sv < seqnum ; sv++ ) { fprintf(fp4,"%s ", seq_name[sv] ); for( i = 0 ; i < char_no ; i++) fprintf(fp4,"%c", endseq[sv][ block_no * 60 + i ] ); fprintf(fp4,"\n"); } fprintf(fp4,"\n\n"); block_no++; } } if( msf_file ) { msf_lines = endlen / 50; if(endlen % 50) msf_lines = msf_lines + 1; fprintf(fp3,"DIALIGN 2\n\n\n"); fprintf(fp3," MSF: %d \n\n", endlen); for( sv = 0 ; sv < seqnum ; sv++ ) fprintf(fp3," Name: %s Len: %d \n", seq_name[sv], seqlen[sv] ); fprintf(fp3,"\n// \n\n"); for(lv = 0 ; lv < msf_lines ; lv++ ) { add = lv * 50; max_p = mini2( endlen - add , 50 ); for( sv = 0 ; sv < seqnum ; sv++ ) { fprintf(fp3, "%s", seq_name[sv] ); for(i=0 ; i < 4 ; i++ ) fprintf(fp3, " "); for(i = 0 ; i < max_p ; i++) { if( !(i%10) )fprintf(fp3, " "); if( endseq[sv][add + i] == '-' ) fprintf(fp3,"."); else fprintf(fp3,"%c", endseq[sv][add + i]); } fprintf(fp3,"\n"); } fprintf(fp3,"\n\n"); } } if( ( seqnum > 2 ) && ( ref_seq == 0 ) ) { fprintf(fp,"\n \n \n Sequence tree:\n"); fprintf(fp," ==============\n\n"); if( ! strcmp( clust_sim , "av" ) ) fprintf(fp,"Tree constructed using UPGMA"); fprintf(fp,"based on DIALIGN fragment weight scores"); if( ! strcmp( clust_sim , "max" ) ) fprintf(fp,"Tree constructed using maximum linkage clustering"); if( ! strcmp( clust_sim , "min" ) ) fprintf(fp,"Tree constructed using minimum linkage clustering"); fprintf(fp,"\n \n%s", upg_str); } fprintf(fp,"\n \n \n"); for(hv=0;hv 0 ) free( fragments ); free(plot); free(weight_count); } /* for(bc=0;bc<1;bc++) */ for(hv=0;hv 2 ) if( overlap_weights ) fprintf(fpi," %2d) overlap weights used \n", p_count++); else fprintf(fpi," %2d) overlap weights NOT used \n", p_count++); if( threshold ) { fprintf(fpi," %2d) threshold T =", p_count++); fprintf(fpi," %2.2f\n",threshold); } if( mask ) { fprintf(fpi," %2d) non-aligned residues masked", p_count++); fprintf(fpi," by `*' \n", p_count++); } if( lgs_option) { fprintf(fpi," %2d) option for long genomic ", p_count++); fprintf(fpi,"sequences used \n"); } if( crick_strand ) { fprintf(fpi," %2d) translation of Watson and Crick strand \n", p_count++); } if( lmax != MAX_DIA ) { fprintf(fpi," %2d) maximum length of fragments = %d", p_count++ , lmax ); if( wgt_type == 0) fprintf(fpi," residues "); if( wgt_type == 1) fprintf(fpi," residues "); if( wgt_type == 0) fprintf(fpi," codons "); if( wgt_type == 0) fprintf(fpi," codons / residues "); fprintf(fpi," \n"); } if( fasta_file ) fprintf(fpi," %2d) separate file in FASTA format \n", p_count++); if( msf_file ) fprintf(fpi," %2d) separate file in msf format \n", p_count++); if( cw_file ) fprintf(fpi," %2d) separate file in clustal format \n", p_count++); if( plot_num ) { fprintf(fpi," %2d) %d \"*\" characters", p_count++, plot_num); fprintf(fpi," for regions of maximum similarity\n"); } */ if( online ) { fprintf(fpi,"\n\n The following options have been used: \n\n") ; fprintf(fpi," - sequences are"); if( wgt_type == 0 ) fprintf(fpi," protein sequences \n"); if( wgt_type == 1 ) fprintf(fpi," nucleic acid sequences without translation option\n"); if( wgt_type == 2 ) fprintf(fpi," nucleic acid sequences with translation option\n"); if( speed_optimized ) fprintf(fpi," - speed optimized,"); fprintf(fpi," see user guide for details \n"); if( anchors ) fprintf(fpi," - anchor points used\n" ); fprintf(fpi,"\n"); } else fprintf(fpi,"\n\n %s \n\n", input_line ); fprintf(fpi," \n"); fprintf(fpi," Aligned sequences: length:\n"); fprintf(fpi," ================== =======\n \n"); for(hv=0;hv #include #include #include #include #include "define.h" #include "dialign.h" int lgs_option = 0 ; float sf_mat_thr = 0 ; extern int col_score , regex_len , wgt_type_plot, cd_gobics, motifs ; extern int bubblesort , nas , ref_seq, speed_optimized , online, time_stamps ; extern int thr_sim_score, lmax, redundant, seqnum, strict, sf_mat; extern int quali_num , anchors , mask, textual_alignment ; extern int pa_only , dna_speed , frg_mult_file , frg_mult_file_v ; extern int pr_av_nd, pr_av_max_nd, wgt_print , wgt_print_x ; extern int standard_out, self_comparison; extern int default_name; extern char mot_regex[ MAX_REGEX ] , output_name[ NAME_LEN ], clust_sim[ NAME_LEN ]; extern int afc_file, afc_filex , frag_file; extern int dia_pa_file, iter_cond_prob , fasta_file, cw_file; extern int overlap_weights, ow_force, long_output ; extern int msf_file, wgt_type, print_status ; extern int plot_num , break1, break2 ; extern float threshold , mot_factor , mot_offset_factor ; extern int num_test( char *cp ); extern short crick_strand, exclude_frg , max_itnum ; extern void regex_format_complain() ; void para_read( int num , char ** arg ) { int an = 1; while( an < num - 1 ) { if( strcmp( arg[an] , "-afc") && /* create file containing ALL fragments considered for alignment */ strcmp( arg[an] , "-afc_v") && /* like -afc with fragments explicitly printed */ strcmp( arg[an] , "-b1") && /* break */ strcmp( arg[an] , "-b2") && /* break */ strcmp( arg[an] , "-bs") && /* bubble sort */ strcmp( arg[an] , "-csc") && /* column score output */ strcmp( arg[an] , "-cs") && /* crick strand */ strcmp( arg[an] , "-cw") && /* additional output file in clustalw format */ strcmp( arg[an] , "-d1w") && /* old weight fkt */ strcmp( arg[an] , "-ds") && strcmp( arg[an] , "-fa") && /* separate file with alignment in fasta format */ strcmp( arg[an] , "-ff") && /* fragment file */ strcmp( arg[an] , "-fn") && /* name of output file */ strcmp( arg[an] , "-fop") && /* create file containing fragments selected for optimal pairwise alignment */ strcmp( arg[an] , "-fsm") && /* create file containing consistent fragments in multiple alignment (in format needed for -xfr ) */ strcmp( arg[an] , "-fsmv") && /* same as -fsm but verbose */ strcmp( arg[an] , "-cd_gobics") && /* chaos + dialign @ gobics */ strcmp( arg[an] , "-lgs_t") && /* genomic sequences, transl. */ strcmp( arg[an] , "-istep") && /* max iteration steps */ strcmp( arg[an] , "-it") && /* iteration */ strcmp( arg[an] , "-iw") && /* ind. weights */ strcmp( arg[an] , "-lgs") && /* genomic sequences */ strcmp( arg[an] , "-lgsx") && /* genomic sequences, accurate + textual alignment */ strcmp( arg[an] , "-lmax") && /* max. length of diag. */ strcmp( arg[an] , "-lo") && /* long output */ strcmp( arg[an] , "-ma") && /* mixed weights */ strcmp( arg[an] , "-anc") && /* anchor regions */ strcmp( arg[an] , "-mask") && strcmp( arg[an] , "-mat") && /* calc. subst. freq. matrix */ strcmp( arg[an] , "-mat_thr") && /* thr for sbst. fr. mat. */ strcmp( arg[an] , "-max_link") && /* max. linkage clustering */ strcmp( arg[an] , "-min_link") && /* min. linkage clustering */ strcmp( arg[an] , "-mot") && /* motifs considered */ strcmp( arg[an] , "-msf") && /* separate file with alignment in msf format */ strcmp( arg[an] , "-n") && /* DNA/RNA sequences */ strcmp( arg[an] , "-nas") && /* no anchor sorting */ strcmp( arg[an] , "-nt") && /* DNA/RNA sequences with translation option */ strcmp( arg[an] , "-nta") && /* no textual alignment */ strcmp( arg[an] , "-o") && /* optimized */ strcmp( arg[an] , "-online") && /* online */ strcmp( arg[an] , "-ow") && /* overlap weights */ strcmp( arg[an] , "-pamnd") && /* print av. max. number of frg. */ strcmp( arg[an] , "-pand") && /* print av. number of diag. */ strcmp( arg[an] , "-pao") && /* pairw. alignments only */ strcmp( arg[an] , "-ref_seq") && /* seq_2, ... , seq_n aligned to seq_1 */ strcmp( arg[an] , "-stars")&& /* maximum number of stars under alignment indicating relative similarity*/ strcmp( arg[an] , "-pst") && /* print status */ strcmp( arg[an] , "-sc") && /* self comparison */ strcmp( arg[an] , "-smin") && strcmp( arg[an] , "-stdo") && /* standard output */ strcmp( arg[an] , "-ta") && /* textual alignment*/ strcmp( arg[an] , "-thr") && /* threshold */ strcmp( arg[an] , "-ts") && /* time stamps */ strcmp( arg[an] , "-wgtpr") && /* weight print */ strcmp( arg[an] , "-wgtprx") && /* weight print */ strcmp( arg[an] , "-wtp") && /* weight type plot */ strcmp( arg[an] , "-xfr") /* excluded fragments */ ) { printf("\n \n Arguments in command line make no sense! \n \n"); printf("\n Unknown option %s \n \n \n \n", arg[an] ); exit(1); } if( !strcmp( arg[an] , "-afc") ) afc_file = 1; if( !strcmp( arg[an] , "-afc_v") ) { afc_file = 1; afc_filex = 1 ; } if( !strcmp( arg[an] , "-b1") ) break1 = 1; if( !strcmp( arg[an] , "-b2") ) break2 = 1; if( !strcmp( arg[an] , "-bs") ) bubblesort = 1; if( !strcmp( arg[an] , "-csc") ) col_score = 1; if( !strcmp( arg[an] , "-cd_gobics") ) cd_gobics = 1; if( !strcmp( arg[an] , "-cs") ) crick_strand = 1; if( !strcmp( arg[an] , "-cw") ) cw_file = 1; if( !strcmp( arg[an] , "-ds") ) dna_speed = 1 ; if( !strcmp( arg[an] , "-fa") ) fasta_file = 1; if( !strcmp( arg[an] , "-ff") ) frag_file = 1; if( !strcmp( arg[an] , "-fop") ) dia_pa_file = 1; if( !strcmp( arg[an] , "-fsm") ) frg_mult_file = 1; if( !strcmp( arg[an] , "-fsmv") ) { frg_mult_file = 1; frg_mult_file_v = 1; } if( !strcmp( arg[an] , "-it") ) iter_cond_prob = 1; if( !strcmp( arg[an] , "-iw") ) overlap_weights = 0; if( !strcmp( arg[an] , "-lgs") ) { wgt_type = 3 ; /* iter_cond_prob = 1 ; */ threshold = 2.0 ; lmax = 30 ; thr_sim_score = 8 ; strict = 1 ; textual_alignment = 0 ; /* dia_pa_file = 1; */ frag_file = 1 ; dna_speed = 1 ; crick_strand = 1 ; lgs_option = 1 ; print_status = 1 ; } if( !strcmp( arg[an] , "-lgs_t") ) { wgt_type = 2 ; iter_cond_prob = 1 ; threshold = 0.0 ; lmax = 30 ; thr_sim_score = 8 ; strict = 1 ; textual_alignment = 0 ; dia_pa_file = 1; frag_file = 1 ; dna_speed = 1 ; print_status = 1 ; } if( !strcmp( arg[an] , "-lgsx") ) { wgt_type = 3 ; iter_cond_prob = 1 ; strict = 1 ; frag_file = 1 ; crick_strand = 1 ; lgs_option = 1 ; print_status = 1 ; } if( !strcmp( arg[an] , "-lo") ) long_output = 1; if( !strcmp( arg[an] , "-ma") ) { wgt_type = 3; } if( !strcmp( arg[an] , "-anc") ) anchors = 1; if( !strcmp( arg[an] , "-mask") ) mask = 1; if( !strcmp( arg[an] , "-max_link") ) strcpy (clust_sim , "max" ); if( !strcmp( arg[an] , "-min_link") ) strcpy (clust_sim , "min" ); if( !strcmp( arg[an] , "-msf") ) msf_file = 1; if( !strcmp( arg[an] , "-n") ) { wgt_type = 1; } if( !strcmp( arg[an] , "-nas") ) { nas = 1; } if( !strcmp( arg[an] , "-nt") ) wgt_type = 2; if( !strcmp( arg[an] , "-nta") ) textual_alignment = 0; if( !strcmp( arg[an] , "-o") ) { speed_optimized = 1 ; threshold = 0.5 ; lmax = 30 ; thr_sim_score = 8 ; } if( !strcmp( arg[an] , "-ow") ) ow_force = 1; if( !strcmp( arg[an] , "-pao") ) pa_only = 1; if( !strcmp( arg[an] , "-pamnd") ) pr_av_max_nd = 1; if( !strcmp( arg[an] , "-pand") ) pr_av_nd = 1; if( !strcmp( arg[an] , "-pst") ) print_status = 1; if( !strcmp( arg[an] , "-red") ) redundant = 1; if( !strcmp( arg[an] , "-mat") ) sf_mat = 1; if( !strcmp( arg[an] , "-online") ) online = 1; if( !strcmp( arg[an] , "-ref_seq") ) ref_seq = 1; if( !strcmp( arg[an] , "-sc") ) self_comparison = 1; if( !strcmp( arg[an] , "-stdo") ) standard_out = 1; if( !strcmp( arg[an] , "-strict") ) strict = 1; if( !strcmp( arg[an] , "-ta") ) textual_alignment = 1 ; if( !strcmp( arg[an] , "-ts") ) time_stamps = 1 ; if( !strcmp( arg[an] , "-wgtpr") ) wgt_print = 1 ; if( !strcmp( arg[an] , "-wgtprx") ) wgt_print_x = 1 ; if( !strcmp( arg[an] , "-wtp") ) wgt_type_plot = 1 ; if( !strcmp( arg[an] , "-xfr") ) exclude_frg = 1 ; /********************************************************************/ if( !strcmp( arg[an] , "-fn") ) if( an + 2 < num ) { strcpy( output_name , arg[++an] ); default_name = 0; } else { printf("\n \n Arguments in command line don't make sense! \n"); printf(" (Name of output file not properly specified) \n \n"); exit(1); } /********************************************************************/ if( !strcmp( arg[an] , "-istep") ) if( ( an + 2 < num ) && num_test( arg[an + 1] ) ) max_itnum = atoi( arg[++an] ); else { printf("\n \n Arguments in command line don't make sense! \n"); printf(" (max_itnum not properly specified) \n \n"); exit(1); } /********************************************************************/ if( !strcmp( arg[an] , "-lmax") ) if( ( an + 2 < num ) && num_test( arg[an + 1] ) ) lmax = atoi( arg[++an] ); else { printf("\n \n Arguments in command line don't make sense! \n"); printf(" (lmax not properly specified) \n \n"); exit(1); } /********************************************************************/ if( !strcmp( arg[an] , "-stars") ) if( ( an + 2 < num ) && num_test( arg[an + 1] ) ) { plot_num = atoi( arg[++an] ); quali_num = 0 ; } else { printf("\n \n Arguments in command line don't make sense! \n"); printf(" (Number of \"*\" characters not properly specified) \n \n"); exit(1); } /********************************************************************/ if( !strcmp( arg[an] , "-smin") ) if( (an + 2 < num) && num_test( arg[an + 1] ) ) thr_sim_score = atoi( arg[++an] ); else { printf("\n \n Arguments in command line don't make sense! \n"); printf(" (Speed not properly specified) \n \n"); exit(1); } /********************************************************************/ if( !strcmp( arg[an] , "-thr") ) if( (an + 2 < num) && num_test( arg[an + 1] ) ) { threshold = atof( arg[++an] ); } else { printf("\n \n Arguments in command line don't make sense! \n"); printf(" (Threshod not properly specified) \n \n"); exit(1); } /********************************************************************/ if( !strcmp( arg[an] , "-mat_thr") ) if( (an + 2 < num) && num_test( arg[an + 1] ) ) { sf_mat_thr = atof( arg[++an] ); } else { printf("\n \n Arguments in command line don't make sense! \n"); printf(" (subst. mat. threshod not properly specified) \n \n"); exit(1); } /********************************************************************/ if( !strcmp( arg[an] , "-mot") ) if( ( an + 4 < num ) && num_test( arg[ an + 2 ] ) && num_test( arg[ an + 3 ] ) ) { motifs = 1 ; strcpy( mot_regex , arg[++an] ); mot_factor = atof( arg[++an] ) ; mot_offset_factor = atof( arg[++an] ) ; regex_len = strlen( mot_regex ) ; } else regex_format_complain(); /********************************************************************/ an++; } } dialign_package/src/alig_graph_closure.c0000644017777600135610000004275110206406467021716 0ustar nobodydialign00000000000000 /************************************************************/ /************************************************************/ /** GABIOS-LIB 1.0 (1999) **/ /** A library for Greedy Alignment of BIOlogical Sequences **/ /** Developed by Said Abdeddaim **/ /** Said.Abdeddaim@dir.univ-rouen.fr **/ /************************************************************/ /************************************************************/ #include #include #include #include #include "pratique.h" #include "alig_graph_closure.h" void alloc_closure(CLOSURE *clos); void free_closure(CLOSURE *clos); void realloc_closure(CLOSURE *clos); void computeClosure(CLOSURE *clos); int path(CLOSURE *clos, int x, int i, int y, int j); void moveAligSet(CLOSURE *clos, int n1, int n2); void read_closure(CLOSURE *clos, int nbreancr, int **ancrages); void init_closure(CLOSURE *clos, int nbreancr, int **ancrages); void init_seq(CLOSURE *clos, int nbreseq, int *longseq); void desinit_seq(CLOSURE *clos); int print_aligSets(CLOSURE *clos, int nseq, int i); char DEBUG=0; void computeClosure(CLOSURE *clos) { int **Succ, **Pred, *NSucc, *NPred, *npred; int nsucc, ni, nj, s, top, bottom, n0, p, n, i, k, pos_n; int x; Succ = (int **) callouer_mat(sizeof(int), clos->nbrAligSets+2, clos->seqNbr); Pred = (int **) callouer_mat(sizeof(int), clos->nbrAligSets+2, clos->seqNbr); NSucc = (int *) allouer((clos->nbrAligSets+2) * sizeof(int)); NPred = (int *) allouer((clos->nbrAligSets+2) * sizeof(int)); npred = (int *) allouer((clos->nbrAligSets+2) * sizeof(int)); clos->topolog = (int *) allouer(sizeof(int)); /* C A L C U L des Succ[n][x] et NPred[n] */ for (n=1; n <= clos->nbrAligSets; n++) NPred[n] = 0; for (n=1; n <= clos->nbrAligSets; n++) { nsucc = 0; for (x=0; x < clos->seqNbr; x++) if (clos->aligSet[n].pos[x] > 0) { pos_n = clos->aligSet[n].pos[x]; for (i=pos_n+1; i <= clos->seq[x].longueur && clos->seq[x].aligSetNbr[i] == 0; i++) clos->seq[x].predAligSetPos[i] = pos_n; if (i <= clos->seq[x].longueur) { clos->seq[x].predAligSetPos[i] = pos_n; if (clos->aligSet[clos->seq[x].aligSetNbr[i]].nbr > 0) { n0 = Succ[n][nsucc] = clos->seq[x].aligSetNbr[i]; clos->aligSet[n0].nbr = - clos->aligSet[n0].nbr; nsucc++; } } for (i=pos_n-1; i > 0 && clos->seq[x].aligSetNbr[i] == 0; i--) clos->seq[x].succAligSetPos[i] = pos_n; if (i > 0) clos->seq[x].succAligSetPos[i] = pos_n; } for (p=0; p < nsucc; p++) { n0 = Succ[n][p]; Pred[n0][NPred[n0]] = n; NPred[n0]++; clos->aligSet[n0].nbr = - clos->aligSet[n0].nbr; } NSucc[n] = nsucc; } /* C A L C U L de clos->topolog */ clos->topolog = (int *) reallouer(clos->topolog, (clos->nbrAligSets+2) * sizeof(int)); bottom = top = 0; for (n=1; n <= clos->nbrAligSets; n++) { npred[n] = NPred[n]; if (npred[n] == 0) { top++; clos->topolog[top] = n; } } while( bottom != top) { bottom++; ni = clos->topolog[bottom]; for (s=0; s < NSucc[ni]; s++) { nj = Succ[ni][s]; npred[nj]--; if (npred[nj] == 0) { top++; clos->topolog[top] = nj; } } } for (x=0; x < clos->seqNbr; x++) { clos->predFrontier[0][x] = 0; clos->succFrontier[clos->nbrAligSets+1][x] = clos->seq[x].longueur+1; } for (k=1; k <= clos->nbrAligSets; k++) { n0 = clos->topolog[k]; for (x=0; x < clos->seqNbr; x++) { if (clos->aligSet[n0].pos[x] > 0) clos->predFrontier[n0][x] = clos->aligSet[n0].pos[x]; else for (p=0, clos->predFrontier[n0][x]=0; p < NPred[n0]; p++) { n = Pred[n0][p]; if (clos->predFrontier[n][x] > clos->predFrontier[n0][x]) clos->predFrontier[n0][x] = clos->predFrontier[n][x]; } } } for (k=clos->nbrAligSets; k > 0; k--) { n0 = clos->topolog[k]; for (x=0; x < clos->seqNbr; x++) { if (clos->aligSet[n0].pos[x] > 0) clos->succFrontier[n0][x] = clos->aligSet[n0].pos[x]; else for (p=0, clos->succFrontier[n0][x]=clos->seq[x].longueur+1; p < NSucc[n0]; p++) { n = Succ[n0][p]; if (clos->succFrontier[n][x] < clos->succFrontier[n0][x]) clos->succFrontier[n0][x] = clos->succFrontier[n][x]; } } } liberer(npred); liberer(NPred); liberer(NSucc); liberer_mat((void **) Pred, clos->nbrAligSets+2); liberer_mat((void **) Succ, clos->nbrAligSets+2); liberer(clos->topolog); } void moveAligSet(CLOSURE *clos, int n1, int n2) { int x; int k; for (x=0; x < clos->seqNbr; x++) { k = clos->aligSet[n1].pos[x] = clos->aligSet[n2].pos[x]; if (k > 0) clos->seq[x].aligSetNbr[k] = n1; clos->predFrontier[n1][x] = clos->predFrontier[n2][x]; clos->succFrontier[n1][x] = clos->succFrontier[n2][x]; } clos->aligSet[n1].nbr = clos->aligSet[n2].nbr; } void read_closure(CLOSURE *clos, int nbreancr, int **ancrages) { FILE *f; int x; int i, ind, k, n; int **Succ, **Pred, *NSucc, *NPred, *npred; for (n=0; n < nbreancr; n++) { clos->nbrAligSets++; realloc_closure(clos); clos->aligSet[clos->nbrAligSets].nbr = 0; for (x=0; x < clos->seqNbr; x++) { ind = clos->aligSet[clos->nbrAligSets].pos[x] = ancrages[n][x]; if (ind > 0) { clos->aligSet[clos->nbrAligSets].nbr++; clos->seq[x].aligSetNbr[ind] = clos->nbrAligSets; } } } computeClosure(clos); } void init_closure(CLOSURE *clos, int nbreancr, int **ancrages) { int x; int i, *longsequ; longsequ = (int *) allouer(clos->seqNbr * sizeof(int)); for (x=0; x < clos->seqNbr; x++) { longsequ[x] = clos->seq[x].longueur; for (i=1; i <= clos->seq[x].longueur; i++) clos->seq[x].aligSetNbr[i] = clos->seq[x].succAligSetPos[i] = clos->seq[x].predAligSetPos[i] = 0; } clos->nbrAligSets = 0; if (nbreancr > 0) read_closure(clos, nbreancr, ancrages); for (x=0; x < clos->seqNbr; x++) clos->seq[x].longueur = longsequ[x]; liberer(longsequ); } void alloc_closure(CLOSURE *clos) { long nmax, na; int x; clos->predFrontier = (int **) callouer_mat(sizeof(int), clos->maxLong+2, clos->seqNbr+1); /* sera re'alloue' */ clos->succFrontier = (int **) callouer_mat(sizeof(int), clos->maxLong+2, clos->seqNbr+1); /* sera re'alloue' */ clos->aligSet = (positionSet *) allouer((clos->maxLong+2) * sizeof(positionSet)); /* sera re'alloue' */ for (na=0; na <= clos->maxLong+1; na++) { clos->aligSet[na].pos = (int *) allouer(clos->seqNbr * sizeof(int)); } clos->oldNbrAligSets = clos->maxLong; for (x=0; x < clos->seqNbr; x++) { clos->seq[x].aligSetNbr = (int *) allouer((clos->seq[x].longueur+2)*sizeof(int)); clos->seq[x].predAligSetPos = (int *) allouer((clos->seq[x].longueur+2)*sizeof(int)); clos->seq[x].succAligSetPos = (int *) allouer((clos->seq[x].longueur+2)*sizeof(int)); } clos->gauche1 = (int *) allouer(clos->seqNbr * sizeof(int)); clos->gauche2 = (int *) allouer(clos->seqNbr * sizeof(int)); clos->droite1 = (int *) allouer(clos->seqNbr * sizeof(int)); clos->droite2 = (int *) allouer(clos->seqNbr * sizeof(int)); clos->pos_ = (int **) callouer_mat(sizeof(int), clos->seqNbr, clos->seqNbr); } void free_closure(CLOSURE *clos) { long nmax, na; int x; liberer(clos->gauche1); liberer(clos->gauche2); liberer(clos->droite1); liberer(clos->droite2); liberer_mat((void **) clos->pos_, clos->seqNbr); liberer_mat((void **) clos->succFrontier, clos->oldNbrAligSets+2); liberer_mat((void **) clos->predFrontier, clos->oldNbrAligSets+2); for (x=0; x < clos->seqNbr; x++) { liberer(clos->seq[x].aligSetNbr); liberer(clos->seq[x].predAligSetPos); liberer(clos->seq[x].succAligSetPos); } for (na=0; na <= clos->oldNbrAligSets+1; na++) { liberer(clos->aligSet[na].pos); } liberer(clos->aligSet); } void realloc_closure(CLOSURE *clos) { int na; if (clos->nbrAligSets > clos->oldNbrAligSets) { clos->predFrontier = (int **) recallouer_mat((void **) clos->predFrontier, sizeof(int), clos->oldNbrAligSets+2, clos->nbrAligSets+2, clos->seqNbr+1); clos->succFrontier = (int **) recallouer_mat((void **) clos->succFrontier, sizeof(int), clos->oldNbrAligSets+2, clos->nbrAligSets+2, clos->seqNbr+1); clos->aligSet = (positionSet *) reallouer(clos->aligSet, (clos->nbrAligSets+2) * sizeof(positionSet)); for (na=clos->oldNbrAligSets+2; na <= clos->nbrAligSets+1; na++) { clos->aligSet[na].pos = (int *) allouer(clos->seqNbr * sizeof(int)); } clos->oldNbrAligSets = clos->nbrAligSets; } } int print_aligSets(CLOSURE *clos, int nseq, int i) { char nouveau_, terminer; int n, ng, nd, nn, k; int x, y; n = ng = nd = clos->seq[nseq].aligSetNbr[i]; if (ng == 0) { k = clos->seq[nseq].predAligSetPos[i]; if (k > 0) ng = clos->seq[nseq].aligSetNbr[k]; k = clos->seq[nseq].succAligSetPos[i]; if (k > 0) nd = clos->seq[nseq].aligSetNbr[k]; } printf("echelle %d: ", n); if (n != 0) for (x=0; x < clos->seqNbr; x++) printf("%d ", clos->aligSet[n].pos[x]); printf("\nfrontiere clos->gauche %d: ", ng); if (ng != 0) for (x=0; x < clos->seqNbr; x++) printf("%d ", clos->predFrontier[ng][x]); printf("\nfrontiere clos->droite %d: ", nd); if (nd != 0) for (x=0; x < clos->seqNbr; x++) printf("%d ", clos->succFrontier[nd][x]); printf("\n"); } void init_seq(CLOSURE *clos, int nbreseq, int *longseq) { int x; clos->seqNbr = nbreseq; clos->seq = (sequence *) allouer(clos->seqNbr * sizeof(sequence)); for (x=clos->maxLong=0; x < clos->seqNbr; x++) { clos->seq[x].longueur = longseq[x]; if (clos->maxLong < longseq[x]) clos->maxLong = longseq[x]; } } void desinit_seq(CLOSURE *clos) { int x; liberer(clos->seq); } /*********************************************************/ /************** EXTERN FONCTIONS *************************/ /*********************************************************/ CLOSURE *newAligGraphClosure(int nbreseq, int *longseq, int nbreancr, int **ancrages) { CLOSURE *clos = (CLOSURE *) allouer(sizeof(CLOSURE)); init_seq(clos, nbreseq, longseq); alloc_closure(clos); /* utilise clos->maxLong */ init_closure(clos, nbreancr, ancrages); return clos; } void freeAligGraphClosure(CLOSURE *clos) { free_closure(clos); desinit_seq(clos); liberer(clos); } int addAlignedPositions(CLOSURE *clos, int seq1, int i, int seq2, int j) { char nouveau_, terminer; int n, n1, n2, ng1, ng2, nd1, nd2, nn, k; int x, y; n1 = ng1 = nd1 = clos->seq[seq1].aligSetNbr[i]; n2 = ng2 = nd2 = clos->seq[seq2].aligSetNbr[j]; if (n1 == 0 || n2 == 0 || n1 != n2) { if (ng1 == 0) { k = clos->seq[seq1].predAligSetPos[i]; if (k > 0) ng1 = clos->seq[seq1].aligSetNbr[k]; k = clos->seq[seq1].succAligSetPos[i]; if (k > 0) nd1 = clos->seq[seq1].aligSetNbr[k]; } if (ng2 == 0) { k = clos->seq[seq2].predAligSetPos[j]; if (k > 0) ng2 = clos->seq[seq2].aligSetNbr[k]; k = clos->seq[seq2].succAligSetPos[j]; if (k > 0) nd2 = clos->seq[seq2].aligSetNbr[k]; } if (ng1 == 0) for (x=0; x < clos->seqNbr; x++) clos->gauche1[x] = 0; else for (x=0; x < clos->seqNbr; x++) clos->gauche1[x] = clos->predFrontier[ng1][x]; if (nd1 == 0) for (x=0; x < clos->seqNbr; x++) clos->droite1[x] = clos->seq[x].longueur + 1; else for (x=0; x < clos->seqNbr; x++) clos->droite1[x] = clos->succFrontier[nd1][x]; if (ng2 == 0) for (x=0; x < clos->seqNbr; x++) clos->gauche2[x] = 0; else for (x=0; x < clos->seqNbr; x++) clos->gauche2[x] = clos->predFrontier[ng2][x]; if (nd2 == 0) for (x=0; x < clos->seqNbr; x++) clos->droite2[x] = clos->seq[x].longueur + 1; else for (x=0; x < clos->seqNbr; x++) clos->droite2[x] = clos->succFrontier[nd2][x]; clos->gauche1[seq1] = clos->droite1[seq1] = i; clos->gauche2[seq2] = clos->droite2[seq2] = j; nn = clos->nbrAligSets + 1; for (x=0; x < clos->seqNbr; x++) { clos->aligSet[nn].pos[x] = 0; if (n1 > 0 && clos->aligSet[n1].pos[x] > 0) clos->aligSet[nn].pos[x] = clos->aligSet[n1].pos[x]; else { if (n2 > 0 && clos->aligSet[n2].pos[x] > 0) clos->aligSet[nn].pos[x] = clos->aligSet[n2].pos[x];} if (clos->aligSet[nn].pos[x] == 0) { clos->predFrontier[nn][x] = max(clos->gauche1[x], clos->gauche2[x]); clos->succFrontier[nn][x] = min(clos->droite1[x], clos->droite2[x]); } else clos->predFrontier[nn][x] = clos->succFrontier[nn][x] = clos->aligSet[nn].pos[x]; } clos->predFrontier[nn][seq1] = clos->succFrontier[nn][seq1] = clos->aligSet[nn].pos[seq1] = i; clos->predFrontier[nn][seq2] = clos->succFrontier[nn][seq2] = clos->aligSet[nn].pos[seq2] = j; for (x=clos->aligSet[nn].nbr=0; x < clos->seqNbr; x++) if (clos->aligSet[nn].pos[x] > 0) { k = clos->aligSet[nn].pos[x]; clos->seq[x].aligSetNbr[k] = nn; clos->aligSet[nn].nbr++; } for (x=0; x < clos->seqNbr; x++) if (clos->droite1[x] != clos->droite2[x]) /* => la front. clos->gauche peut changer */ for (y=0; y < clos->seqNbr; y++) { clos->pos_[x][y] = 0; k = clos->succFrontier[nn][x]; if (k == clos->aligSet[nn].pos[x]) k = clos->seq[x].succAligSetPos[k]; if (k <= clos->seq[x].longueur) while (k > 0) { n = clos->seq[x].aligSetNbr[k]; if (clos->predFrontier[n][y] < clos->predFrontier[nn][y]) { clos->pos_[x][y] = k; k = clos->seq[x].succAligSetPos[k]; } else k = 0; } } for (x=0; x < clos->seqNbr; x++) if (clos->droite1[x] != clos->droite2[x]) /* => la front. gauche peut changer */ for (y=0; y < clos->seqNbr; y++) { k = clos->succFrontier[nn][x]; if (k == clos->aligSet[nn].pos[x]) k = clos->seq[x].succAligSetPos[k]; if (clos->pos_[x][y] > 0) while (k > 0 && k <= clos->pos_[x][y]) { n = clos->seq[x].aligSetNbr[k]; clos->predFrontier[n][y] = clos->predFrontier[nn][y]; k = clos->seq[x].succAligSetPos[k]; } } for (x=0; x < clos->seqNbr; x++) if (clos->gauche1[x] != clos->gauche2[x]) /* => la front. droite peut changer */ for (y=0; y < clos->seqNbr; y++) { clos->pos_[x][y] = 0; k = clos->predFrontier[nn][x]; if (k > 0 && k == clos->aligSet[nn].pos[x]) k = clos->seq[x].predAligSetPos[k]; while (k > 0) { n = clos->seq[x].aligSetNbr[k]; if (clos->succFrontier[n][y] > clos->succFrontier[nn][y]) { clos->pos_[x][y] = k; k = clos->seq[x].predAligSetPos[k]; } else k = 0; } } for (x=0; x < clos->seqNbr; x++) if (clos->gauche1[x] != clos->gauche2[x]) /* => la front. clos->droite peut changer */ for (y=0; y < clos->seqNbr; y++) { k = clos->predFrontier[nn][x]; if (k > 0 && k == clos->aligSet[nn].pos[x]) k = clos->seq[x].predAligSetPos[k]; if (clos->pos_[x][y] > 0) while (k >= clos->pos_[x][y]) { n = clos->seq[x].aligSetNbr[k]; clos->succFrontier[n][y] = clos->succFrontier[nn][y]; k = clos->seq[x].predAligSetPos[k]; } } if (n1 == 0) { for (k=i-1; k > 0 && clos->seq[seq1].aligSetNbr[k] == 0; k--) clos->seq[seq1].succAligSetPos[k] = i; if (k > 0) clos->seq[seq1].succAligSetPos[k] = i; for (k=i+1; k <= clos->seq[seq1].longueur && clos->seq[seq1].aligSetNbr[k] == 0; k++) clos->seq[seq1].predAligSetPos[k] = i; if (k <= clos->seq[seq1].longueur) clos->seq[seq1].predAligSetPos[k] = i; } if (n2 == 0) { for (k=j-1; k > 0 && clos->seq[seq2].aligSetNbr[k] == 0; k--) clos->seq[seq2].succAligSetPos[k] = j; if (k > 0) clos->seq[seq2].succAligSetPos[k] = j; for (k=j+1; k <= clos->seq[seq2].longueur && clos->seq[seq2].aligSetNbr[k] == 0; k++) clos->seq[seq2].predAligSetPos[k] = j; if (k <= clos->seq[seq2].longueur) clos->seq[seq2].predAligSetPos[k] = j; } if (n1 > n2) { n = n1; n1 = n2; n2 = n; } if (n2 == 0) { clos->nbrAligSets++; realloc_closure(clos); } else { if (n1 == 0) { moveAligSet(clos, n2, nn); } else { moveAligSet(clos, n1, nn); if (n2 < clos->nbrAligSets) moveAligSet(clos, n2, clos->nbrAligSets); clos->nbrAligSets--; realloc_closure(clos); } } } } int path(CLOSURE *clos, int x, int i, int y, int j) { int n2, k; if (x == y) return(i <= j); n2 = clos->seq[y].aligSetNbr[j]; if (n2 == 0) { k = clos->seq[y].predAligSetPos[j]; if (k > 0) n2 = clos->seq[y].aligSetNbr[k]; } if (n2 == 0) return(false); else return(i <= clos->predFrontier[n2][x]); } int alignedPositions(CLOSURE *clos, int x, int i, int y, int j) { return (x == y && i == j) || (clos->seq[x].aligSetNbr[i] != 0 && clos->seq[x].aligSetNbr[i] == clos->seq[y].aligSetNbr[j]); } int alignablePositions(CLOSURE *clos, int x, int i, int y, int j) { if (path(clos, x, i, y, j)) return(path(clos, y, j, x, i)); else return(!path(clos, y, j, x, i)); } int addAlignedSegments(CLOSURE *clos, int x, int i, int y, int j, int l) { int k; for (k=0; k < l; i++, j++, k++) addAlignedPositions(clos, x, i, y, j); } int alignableSegments(CLOSURE *clos, int x, int i, int y, int j, int l) { int k; for (k=0; k < l && alignablePositions(clos, x, i, y, j); i++, j++, k++); return(k==l); } int alignedSegments(CLOSURE *clos, int x, int i, int y, int j, int l) { int k; for (k=0; k < l && alignedPositions(clos, x, i, y, j); i++, j++, k++); return(k==l); } int predFrontier(CLOSURE *clos, int x, int i, int y) /* on suppose que x!=y */ { int n, k; n = clos->seq[x].aligSetNbr[i]; if (n == 0) { k = clos->seq[x].predAligSetPos[i]; if (k > 0) n = clos->seq[x].aligSetNbr[k]; } if (n > 0) return(clos->predFrontier[n][y]); else return(0); } int succFrontier(CLOSURE *clos, int x, int i, int y) /* on suppose que x!=y */ { int n, k; n = clos->seq[x].aligSetNbr[i]; if (n == 0) { k = clos->seq[x].succAligSetPos[i]; if (k > 0) n = clos->seq[x].aligSetNbr[k]; } if (n > 0) return(clos->succFrontier[n][y]); else return(clos->seq[y].longueur+1); } dialign_package/src/alig_graph_closure.h0000644017777600135610000000325710206406467021721 0ustar nobodydialign00000000000000/************************************************************/ /************************************************************/ /** GABIOS-LIB 1.0 (1999) **/ /** A library for Greedy Alignment of BIOlogical Sequences **/ /** Developed by Said Abdeddaim **/ /** Said.Abdeddaim@dir.univ-rouen.fr **/ /************************************************************/ /************************************************************/ #ifndef _ALIG_GRAPH_CLOSURE_H #define _ALIG_GRAPH_CLOSURE_H typedef struct { int *pos; int nbr; } positionSet; typedef struct { int longueur; int *aligSetNbr, *predAligSetPos, *succAligSetPos; } sequence; typedef struct { int seqNbr; sequence *seq; int maxLong; positionSet *aligSet; int nbrAligSets, oldNbrAligSets; int **predFrontier, **succFrontier; int *topolog; int *gauche1, *gauche2, *droite1, *droite2, **pos_; } CLOSURE; CLOSURE *newAligGraphClosure(int nbreseq, int *longseq, int nbreancr, int **ancrages); void freeAligGraphClosure(CLOSURE *clos); int addAlignedPositions(CLOSURE *clos, int x, int i, int y, int j); int alignablePositions(CLOSURE *clos, int x, int i, int y, int j); int alignedPositions(CLOSURE *clos, int x, int i, int y, int j); int addAlignedSegments(CLOSURE *clos, int x, int i, int y, int j, int l); int alignableSegments(CLOSURE *clos, int x, int i, int y, int j, int l); int alignedSegments(CLOSURE *clos, int x, int i, int y, int j, int l); int predFrontier(CLOSURE *clos, int x, int i, int y); int succFrontier(CLOSURE *clos, int x, int i, int y); #endif /* _ALIG_GRAPH_CLOSURE_H */ dialign_package/src/pratique.c0000644017777600135610000000645310206406467017716 0ustar nobodydialign00000000000000#include #include #include "pratique.h" /* ------------------------------------------------------------*/ void erreur(char *message) { printf("%s\n", message); exit(1); } /* ------------------------------------------------------------*/ void *allouer(size_t taille) { void *pointeur; if (taille == 0) taille = 1; pointeur = (void *) malloc(taille); if (pointeur==NULL) erreur("out of memory"); else return(pointeur); } /* ------------------------------------------------------------*/ void *reallouer(void *pointeur, size_t taille) { void *p; p = pointeur; pointeur = (void *) realloc(pointeur, taille); if (pointeur==NULL) erreur("out of memory"); else return(pointeur); } /* ------------------------------------------------------------*/ void liberer(void *pointeur) { free(pointeur); } /* ------------------------------------------------------------*/ void **callouer_mat(size_t t_elt, size_t nb_lig, size_t nb_col) { void **pointeur; int i; pointeur = (void **) allouer(nb_lig * sizeof(void *)); for (i=0; i < nb_lig; i++) pointeur[i] = (void *) allouer(nb_col * t_elt); return(pointeur); } /* ------------------------------------------------------------*/ void **recallouer_mat(void **pointeur, size_t t_elt, size_t anc_nb_lig, size_t nb_lig, size_t nb_col) { int i; if (anc_nb_lig == nb_lig) return(pointeur); for (i=nb_lig; i < anc_nb_lig; i++) liberer(pointeur[i]); pointeur = (void **) reallouer(pointeur, nb_lig * sizeof(void *)); for (i=anc_nb_lig; i < nb_lig; i++) pointeur[i] = (void *) allouer(nb_col * t_elt); return(pointeur); } /* ------------------------------------------------------------*/ void **recallouer_mat2(void **pointeur, size_t t_elt, size_t anc_nb_lig, size_t nb_lig, size_t nb_col) { int i; for (i=nb_lig; i < anc_nb_lig; i++) liberer(pointeur[i]); pointeur = (void **) reallouer(pointeur, nb_lig * sizeof(void *)); for (i=0; i < min(anc_nb_lig, nb_lig); i++) pointeur[i] = (void *) reallouer(pointeur[i], nb_col * t_elt); for (i=anc_nb_lig; i < nb_lig; i++) pointeur[i] = (void *) allouer(nb_col * t_elt); return(pointeur); } /* ------------------------------------------------------------*/ void liberer_mat(void **pointeur, size_t nb_lig) { int i; for (i=0; i < nb_lig; i++) liberer(pointeur[i]); liberer(pointeur); } /* ------------------------------------------------------------*/ FILE *ouvrir(char *nomfich, char *mode) { FILE *f; if ((f = fopen(nomfich, mode)) == NULL) { printf("fopen(\"%s\",\"%s\"): ", nomfich, mode); erreur("enable to open file"); } else return f; } /* ------------------------------------------------------------*/ void fermer(FILE *f) { if (fclose(f) == EOF) erreur("enable to close file"); } /* ------------------------------------------------------------*/ void fcopie(FILE *fdestination, FILE *fsource) { char line[TAILLE_MAX_LIGNE_FICHIER]; while (fgets(line, TAILLE_MAX_LIGNE_FICHIER, fsource) != NULL) fputs(line, fdestination); fflush(fdestination); } /* ------------------------------------------------------------*/ void strmin(char *p) { char c; for (; (c=*p); p++) *p = tolower(c); } /* ------------------------------------------------------------*/ void strmaj(char *p) { char c; for (; (c=*p); p++) *p = toupper(c); } /* ------------------------------------------------------------*/ dialign_package/src/pratique.h0000644017777600135610000000154410206406467017717 0ustar nobodydialign00000000000000#ifndef _PRATIQUE_H #define _PRATIQUE_H #include #include #define true 1 #define false 0 #define min(a,b) ((a)<(b)?(a):(b)) #define max(a,b) ((a)>(b)?(a):(b)) #define TAILLE_MAX_LIGNE_FICHIER 10000 void erreur(char *message); void *allouer(size_t taille); void *reallouer(void *pointeur, size_t taille); void liberer(void *pointeur); void **callouer_mat(size_t t_elt, size_t nb_lig, size_t nb_col); void **recallouer_mat(void **pointeur, size_t t_elt, size_t anc_nb_lig, size_t nb_lig, size_t nb_col); void **recallouer_mat2(void **pointeur, size_t t_elt, size_t anc_nb_lig, size_t nb_lig, size_t nb_col); void liberer_mat(void **pointeur, size_t nb_lig); FILE *ouvrir(char *nomfich, char *mode); void fermer(FILE *f); void fcopie(FILE *fdestination, FILE *fsource); void strmin(char *p); void strmaj(char *p); #endif /* _PRATIQUE_H */ dialign_package/src/input.c0000644017777600135610000002041410206406467017214 0ustar nobodydialign00000000000000 /*******************\ * * * DIALIGN 2 * * * * input.c * * * \*******************/ #include #include #include #include #include #include "define.h" #include "dialign.h" #include "alig_graph_closure.h" extern int max_dia , self_comparison ; extern int sim_score[21][21]; extern int max_sim_score ; extern float av_sim_score_pep ; extern float av_sim_score_nuc ; extern char par_dir[ NAME_LEN ] ; extern double **tp400_prot, **tp400_dna, **tp400_trans ; extern int *seqlen ; extern int seqnum ; int word_count( char *str ) { short word = 0 ; int i ; int word_len = 0 ; for( i = 0 ; i < strlen( str ) - 1 ; i++ ) { if( ( str[i] != ' ' ) && ( str[i] != '\t' ) ) { if( ! word ) { word_len++ ; word = 1 ; } } else word = 0 ; } return( word_len ) ; } void exclude_frg_read( char *file_name , int ***exclude_list) { char exclude_file_name[ NAME_LEN ] ; FILE *fp; char line[ 10000 ] ; int i, len, beg1, beg2, seq1, seq2; int sv = 0, hv, word_num ; strcpy( exclude_file_name , file_name ); strcat( exclude_file_name , ".xfr" ); if( (fp = fopen( exclude_file_name, "r")) == NULL) erreur("\n\n cannot find file with excluded fragments \n\n\n"); while( fgets( line , MLINE , fp ) != NULL ) { if( strlen( line ) > 4 ) { sscanf(line,"%d %d %d %d %d", &seq1, &seq2, &beg1, &beg2 , &len ); if( seq1 > seqnum ){ printf ("\n\n exclueded fragment makes no sense!\n\n"); printf (" wrong sequence no %d in fragment\n\n", seq1 ); printf ("%d %d %d %d %d \n\n ", seq1, seq2, beg1, beg2 , len ); exit(1) ; } if( seq2 > seqnum ){ printf ("\n\n excluded fragment makes no sense!\n\n"); printf (" wrong sequence no %d in fragment\n\n", seq2 ); printf (" %d %d %d %d %d \n\n", seq1, seq2, beg1, beg2 , len ); exit(1) ; } /* seq1 = seq1 - 1; seq2 = seq2 - 1; */ if( beg1 + len > seqlen[ seq1 - 1 ] + 1 ){ printf ("\n\n excluded fragment makes no sense!\n"); printf (" fragment"); printf (" \" %d %d %d %d %d \"\n", seq1, seq2, beg1, beg2 , len ); printf (" doesn't fit into sequence %d:\n", seq1 ); printf (" sequence %d has length = %d\n\n", seq1 , seqlen[ seq1 - 1 ] ); exit(1) ; } for( i = 0 ; i < len ; i++ ) { exclude_list[ seq1 - 1 ][ seq2 - 1 ][ beg1 + i ] = beg2 + i ; } } } } /* excluded_frg_read */ void ws_remove( char *str ) { int pv = 0 ; while( ( str[ pv ] == ' ' ) || ( str[ pv ] == '\t' ) ) { pv++ ; } strcpy( str , str + pv ); } void n_clean( char *str ) { int pv = 0 ; char *char_ptr ; while( ( str[ pv ] == ' ' ) || ( str[ pv ] == '\t' ) || ( str[ pv ] == '>' ) ) { pv++ ; } strcpy( str , str + pv ) ; if( ( char_ptr = strchr( str ,' ') ) != NULL) *char_ptr = '\0'; if( ( char_ptr = strchr( str ,'\t') ) != NULL) *char_ptr = '\0'; if( ( char_ptr = strchr( str ,'\n') ) != NULL) *char_ptr = '\0'; } void fasta_test( char *seq_file ) { int test = 1; int pv = 0; FILE *fp; char line[ MAX_INPUT_LINE ] ; if( (fp = fopen( seq_file , "r")) == NULL) { printf("\n\n Cannot find sequence file %s \n\n\n", seq_file ); exit(1) ; } while( test ) { fgets( line , MAX_INPUT_LINE , fp ); ws_remove( line ); if( line[0] != '\n' ) if( line[0] == '>' ) test = 0; else erreur("\n\n file not in FASTA format \n\n"); } fclose( fp ); } int seq_read( char *seq_file , char *sq[MAX_SEQNUM] , char **sqn , char **fsqn ) { char line[ MAX_INPUT_LINE ] ; char *nom_seq; char *char_ptr; int sn, i, j, k , pv , crc ; FILE *fp; int max_char[ MAX_SEQNUM ] ; if( (fp = fopen( seq_file , "r")) == NULL) { printf("\n\n Cannot find sequence file %s \n\n\n", seq_file ); exit(1) ; } fasta_test( seq_file ); sn = -1 ; while( fgets( line , MAX_INPUT_LINE , fp ) != NULL ) { ws_remove( line ); if( line[0] == '>' ) { sn++; n_clean( line ); fsqn[ sn ] = ( char * ) calloc( strlen( line ) + 3 , sizeof ( char ) ); strcpy( fsqn[ sn ] , line ) ; max_char[ sn ] = 0; sqn[ sn ] = ( char * ) calloc( SEQ_NAME_LEN + 3 , sizeof ( char ) ); for( crc = 0 ; crc < SEQ_NAME_LEN ; crc++ ) if( crc < strlen(line) ) sqn[ sn ][ crc ] = line[ crc ] ; else sqn[ sn ][ crc ] = ' '; sqn[ sn ][ SEQ_NAME_LEN ] = '\0'; } else max_char[ sn ] = max_char[ sn ] + strlen( line ) - 1 ; } for( i = 0 ; i <= sn ; i++ ) { sq[ i ] = ( char * ) calloc( max_char[ i ] + 1 , sizeof ( char ) ); } if( (seqlen = (int *) calloc( ( sn + 1 ) , sizeof(int) )) == NULL) erreur("\n\n problems with memory allocation for `seqlen' \n\n"); fclose( fp ); /******************************************/ if( self_comparison == 1 ) { if( sn != 0 ) { printf("\n\n With option \"self comparison\" input file must contain one single sequence \n\n" ); exit(1) ; } sq[ 1 ] = ( char * ) calloc( max_char[ 0 ] + 1 , sizeof ( char ) ); sqn[ 1 ] = ( char * ) calloc( strlen( line ) + 3 , sizeof ( char ) ); strcpy( sqn[ 1 ] , sqn[ 0 ] ) ; } /******************************************/ if( (fp = fopen( seq_file , "r")) == NULL) erreur("\n\n no seq file \n\n"); sn = -1 ; while( fgets( line , MAX_INPUT_LINE , fp ) != NULL ) { ws_remove( line ); if( line[0] == '>' ) { sn++; j = 0; } else for( k = 0 ; k < strlen( line ) ; k++ ) if( ( line[ k ] >= 65 ) && ( line[ k ] <= 90 ) || ( line[ k ] >= 97 ) && ( line[ k ] <= 122 ) ) sq[ sn ][ j++ ] = toupper( line[ k ] ) ; } sn++; for( i = 0 ; i < sn ; i++ ) { seqlen[ i ] = strlen ( sq[ i ] ) ; } if( self_comparison ) { seqlen[ 1 ] = seqlen[ 0 ] ; for( i = 0 ; i <= seqlen[ 0 ] ; i++ ) sq[ 1 ][ i ] = sq[ 0 ][ i ] ; sn++; } fclose( fp ); return( sn ); } void matrix_read( FILE *fp_mat ) { int i, j; char line[MLINE], dummy[MLINE]; fgets( line , MLINE , fp_mat ); fgets( line , MLINE , fp_mat ); for( i = 1 ; i <= 20 ; i++ ) { for(j=i;j<=20;j++) { fscanf( fp_mat , "%d" , &sim_score[i][j]); sim_score[j][i] = sim_score[i][j]; if ( sim_score[i][j] > max_sim_score ) max_sim_score = sim_score[i][j] ; } fscanf( fp_mat, "%s\n", dummy); } fclose(fp_mat); for( i = 0 ; i <= 20 ; i++ ) { sim_score[i][0] = 0 ; sim_score[0][i] = 0 ; } /* sim_score[0][0] = max_sim_score ; */ } void tp400_read( int w_type , double **pr_ptr ) { /* reads probabilities from file */ /* w_type = 0 (protein), 1 (dna w/o transl.), 2 (dna with transl.) */ char line[MLINE], file_name[MLINE], suffix[10], str[MLINE] ; int sum, len, max_sim, i ; double pr; FILE *fp; if ( w_type == 0 ) { strcpy( suffix , "prot" ); } if ( w_type == 1 ) { strcpy( suffix , "dna" ); } if ( w_type == 2 ) { strcpy( suffix , "trans" ); } strcpy( file_name , par_dir ); strcat( file_name , "/tp400_" ); strcat( file_name , suffix ); if ( ( fp = fopen( file_name , "r" ) ) == NULL ) { printf("\n\n Cannot find the file %s \n\n", file_name ); printf(" Make sure the environment variable DIALIGN2_DIR points\n"); printf(" to a directory containing the files \n\n"); printf(" BLOSUM \n tp400_dna\n tp400_prot \n tp400_trans \n\n" ); printf(" These files should be contained in the DIALIGN package \n\n\n" ) ; exit(1) ; } if ( fgets( line , MLINE , fp ) == NULL ) erreur("\n\n problem with file %s \n\n", file_name ); else if( w_type % 2 ) av_sim_score_nuc = atof( line ); else av_sim_score_pep = atof( line ); while( fgets( line , MLINE , fp ) != NULL ) { sscanf(line,"%d %d %s", &len, &sum, str ); pr = atof(str); pr_ptr[len][sum] = pr; } } /* tp400_read */ dialign_package/src/anchor.c0000644017777600135610000001102510206406467017325 0ustar nobodydialign00000000000000 /*******************\ * * * DIALIGN 2 * * * * anchor.c * * * \*******************/ #include #include #include #include #include #include "define.h" #include "dialign.h" #include "alig_graph_closure.h" extern int anc_num, *seqlen ; extern int seqnum; extern char *seq[MAX_SEQNUM]; extern struct multi_frag *anchor_frg ; void anchor_check( int s1, int s2, int b1, int b2, int l , float scr ) { if( ( s1 < 1 ) || ( s1 > seqnum ) ) { printf(" \n\n wrong sequence # %d in anchoring file\n\n", s1 ); printf(" data set consists only of %d sequences \n\n", seqnum ); printf(" PROGRAM TERMINATED \n\n" ) ; exit( 1 ) ; } if( ( s2 < 1 ) || ( s2 > seqnum ) ) { printf(" \n\n wrong sequence # %d in anchoring file\n\n", s2 ); printf(" data set consists only of %d sequences \n\n", seqnum ); printf(" PROGRAM TERMINATED \n\n" ) ; exit( 1 ) ; } if( s1 == s2 ) { printf("\n strange data in anchoring file:\n"); printf(" sequence # %d anchored with itself.\n\n", s1 ); printf(" PROGRAM TERMINATED \n\n" ) ; exit(1) ; } /* if( ( b1 < 1 ) || ( b1 + l - 1 > seqlen[ s1 - 1 ] ) ) { printf(" \n\n anchor # %d starts", anc_num + 1 ) ; printf(" at position %d in sequence %d and has a length of %d.\n", b1, s1, l ) ; printf(" This does not fit into sequence # %d " , s1 ); printf(" (sequence length = %d) \n\n", seqlen[ s1 - 1 ] ) ; printf(" PROGRAM TERMINATED \n\n" ) ; exit( 1 ) ; } */ if( ( b1 < 1 ) || ( b1 + l - 1 > seqlen[ s1 - 1 ] ) ) { printf(" \n\n WARNING:"); printf(" \n\n anchor # %d starts", anc_num + 1 ) ; printf(" at position %d in sequence %d\n ", b1, s1 ) ; printf(" and is %d residues in length.\n", l ) ; printf(" However, sequence %d" , s1 ); printf(" is only %d residues in length \n\n", seqlen[ s1 - 1 ] ) ; printf(" PROGRAM TERMINATED \n\n" ) ; exit( 1 ) ; } if( ( b2 < 1 ) || ( b2 + l - 1 > seqlen[ s2 - 1 ] ) ) { printf(" \n\n WARNING:"); printf(" \n\n anchor # %d starts", anc_num + 1 ) ; printf(" at position %d in sequence %d\n ", b2, s2 ) ; printf(" and is %d residues in length.\n", l ) ; printf(" However, sequence %d" , s2 ); printf(" is only %d residues in length \n\n", seqlen[ s2 - 1 ] ) ; printf(" PROGRAM TERMINATED \n\n" ) ; exit( 1 ) ; } } int multi_anc_read( char *file_name ) { char anc_file_name[ NAME_LEN ] ; FILE *fp; struct multi_frag *current_frg ; char line[ 10000 ] ; int i, len, beg1, beg2, sv = 0, wrdl, hv, word_num ; int seq1, seq2 ; float wgt; strcpy( anc_file_name , file_name ); strcat( anc_file_name , ".anc" ); if( (fp = fopen( anc_file_name, "r")) == NULL) erreur("\n\n cannot find file with anchor points \n\n\n"); if( ( anchor_frg = ( struct multi_frag * ) calloc( 1 , sizeof( struct multi_frag ) )) == NULL) { printf(" problems with memory allocation for `anchor fragments' ! \n \n"); exit(1); } current_frg = anchor_frg ; while( fgets( line , MLINE , fp ) != NULL ) { if( word_count( line ) == 6 ) { sscanf(line,"%d %d %d %d %d %f ", &seq1 , &seq2 , &beg1, &beg2 , &len , &wgt ); anchor_check( seq1 , seq2 , beg1, beg2 , len , wgt ) ; seq1 = seq1 - 1 ; seq2 = seq2 - 1 ; current_frg->s[0] = seq1 ; current_frg->s[1] = seq2 ; current_frg->b[0] = beg1 ; current_frg->b[1] = beg2 ; current_frg->ext = len ; current_frg->weight = wgt; current_frg->next = (struct multi_frag *) calloc( 1 , sizeof(struct multi_frag) ); current_frg = current_frg->next; anc_num++; } else { if( word_count( line ) != 0 ){ printf("\n\n Anchor file has wrong format. "); printf("\n Each line must contain 6 numbers! \n"); printf("\n Anchor file contains line \n\n"); printf(" %s \n", line); printf(" PROGRAM TERMINATED \n\n" ) ; exit(1) ; } } } } /* multi_anc_read */ dialign_package/dialign2_dir/0000755017777600135610000000000010206401720017433 5ustar nobodydialign00000000000000dialign_package/dialign2_dir/tp400_trans0000644017777600135610000062143710206401720021451 0ustar nobodydialign00000000000000 2.935000 1 3 1.000000e+00 1 4 1.000000e+00 1 5 1.000000e+00 1 6 1.000000e+00 1 7 1.000000e+00 1 8 1.000000e+00 1 9 1.000000e+00 1 10 9.998770e-01 1 11 9.934130e-01 1 12 9.507540e-01 1 13 8.656550e-01 1 14 6.322100e-01 1 15 6.324240e-01 2 6 1.000000e+00 2 7 1.000000e+00 2 8 1.000000e+00 2 9 1.000000e+00 2 10 1.000000e+00 2 11 1.000000e+00 2 12 1.000000e+00 2 13 9.999930e-01 2 14 9.997240e-01 2 15 9.961120e-01 2 16 9.768200e-01 2 17 9.233650e-01 2 18 8.222930e-01 2 19 6.554500e-01 2 20 4.632960e-01 2 21 3.149600e-01 2 22 1.972720e-01 2 23 1.333320e-01 2 24 8.689300e-02 2 25 4.825800e-02 2 26 2.444300e-02 2 27 1.211700e-02 2 28 7.443000e-03 2 29 2.461000e-03 2 30 2.527000e-03 3 9 1.000000e+00 3 10 1.000000e+00 3 11 1.000000e+00 3 12 1.000000e+00 3 13 1.000000e+00 3 14 1.000000e+00 3 15 1.000000e+00 3 16 9.999881e-01 3 17 9.999530e-01 3 18 9.983568e-01 3 19 9.940760e-01 3 20 9.715075e-01 3 21 9.254730e-01 3 22 8.328645e-01 3 23 7.053740e-01 3 24 5.606896e-01 3 25 4.207150e-01 3 26 3.059174e-01 3 27 2.134880e-01 3 28 1.426454e-01 3 29 9.206400e-02 3 30 5.798938e-02 3 31 3.581300e-02 3 32 2.203925e-02 3 33 1.325100e-02 3 34 7.537870e-03 3 35 4.243000e-03 3 36 2.476000e-03 3 37 1.291000e-03 3 38 6.990000e-04 3 39 4.400000e-04 3 40 1.930000e-04 3 41 1.160000e-04 3 42 3.248316e-05 3 43 1.856194e-05 3 44 4.640516e-06 3 45 4.640516e-06 4 12 1.000000e+00 4 13 1.000000e+00 4 14 1.000000e+00 4 15 1.000000e+00 4 16 1.000000e+00 4 17 1.000000e+00 4 18 1.000000e+00 4 19 9.999632e-01 4 20 9.998538e-01 4 21 9.996730e-01 4 22 9.949788e-01 4 23 9.824932e-01 4 24 9.640420e-01 4 25 9.112779e-01 4 26 8.173107e-01 4 27 7.133100e-01 4 28 5.924013e-01 4 29 4.611237e-01 4 30 3.487740e-01 4 31 2.560257e-01 4 32 1.803214e-01 4 33 1.243890e-01 4 34 8.412986e-02 4 35 5.549930e-02 4 36 3.611200e-02 4 37 2.315557e-02 4 38 1.462368e-02 4 39 9.203000e-03 4 40 5.846530e-03 4 41 3.626000e-03 4 42 2.092000e-03 4 43 1.249000e-03 4 44 7.480000e-04 4 45 4.700000e-04 4 46 2.650000e-04 4 47 1.490000e-04 4 48 7.600000e-05 4 49 2.997698e-05 4 50 1.570234e-05 4 51 8.376011e-06 4 52 4.303473e-06 4 53 2.235709e-06 4 54 1.144096e-06 4 55 5.353111e-07 4 56 2.414148e-07 4 57 9.446667e-08 4 58 5.248147e-08 4 59 1.049630e-08 4 60 1.049630e-08 5 15 1.000000e+00 5 16 1.000000e+00 5 17 1.000000e+00 5 18 1.000000e+00 5 19 1.000000e+00 5 20 1.000000e+00 5 21 9.999472e-01 5 22 9.997893e-01 5 23 9.995270e-01 5 24 9.991613e-01 5 25 9.986930e-01 5 26 9.873577e-01 5 27 9.572772e-01 5 28 9.132666e-01 5 29 8.602607e-01 5 30 8.028070e-01 5 31 7.147832e-01 5 32 5.920979e-01 5 33 4.665577e-01 5 34 3.575581e-01 5 35 2.724920e-01 5 36 2.034085e-01 5 37 1.456238e-01 5 38 1.013156e-01 5 39 6.941179e-02 5 40 4.745000e-02 5 41 3.233035e-02 5 42 2.174334e-02 5 43 1.443725e-02 5 44 9.466420e-03 5 45 6.131000e-03 5 46 3.915260e-03 5 47 2.462390e-03 5 48 1.526840e-03 5 49 9.344000e-04 5 50 5.650000e-04 5 51 3.094200e-04 5 52 1.532200e-04 5 53 7.806000e-05 5 54 5.265453e-05 5 55 3.044297e-05 5 56 1.744019e-05 5 57 9.889528e-06 5 58 5.532106e-06 5 59 3.050452e-06 5 60 1.662546e-06 5 61 8.978197e-07 5 62 4.779573e-07 5 63 2.526536e-07 5 64 1.312175e-07 5 65 6.604797e-08 5 66 3.349880e-08 5 67 1.640515e-08 5 68 7.977035e-09 5 69 3.822329e-09 5 70 1.685624e-09 5 71 7.359765e-10 5 72 2.611529e-10 5 73 1.424471e-10 5 74 2.374118e-11 5 75 2.374118e-11 6 18 1.000000e+00 6 19 1.000000e+00 6 20 1.000000e+00 6 21 1.000000e+00 6 22 1.000000e+00 6 23 1.000000e+00 6 24 9.999627e-01 6 25 9.998513e-01 6 26 9.996664e-01 6 27 9.994084e-01 6 28 9.990780e-01 6 29 9.913822e-01 6 30 9.706964e-01 6 31 9.397753e-01 6 32 9.014897e-01 6 33 8.586010e-01 6 34 7.861205e-01 6 35 6.771080e-01 6 36 5.586531e-01 6 37 4.495581e-01 6 38 3.592800e-01 6 39 2.807534e-01 6 40 2.104567e-01 6 41 1.532781e-01 6 42 1.098526e-01 6 43 7.846700e-02 6 44 5.568098e-02 6 45 3.887106e-02 6 46 2.677440e-02 6 47 1.824995e-02 6 48 1.234600e-02 6 49 8.256810e-03 6 50 5.444870e-03 6 51 3.557770e-03 6 52 2.314790e-03 6 53 1.507000e-03 6 54 9.792499e-04 6 55 6.330100e-04 6 56 4.085800e-04 6 57 2.643100e-04 6 58 1.720000e-04 6 59 1.130000e-04 6 60 6.100000e-05 6 61 2.433318e-05 6 62 1.447726e-05 6 63 8.547073e-06 6 64 5.007946e-06 6 65 2.911535e-06 6 66 1.679407e-06 6 67 9.604030e-07 6 68 5.440857e-07 6 69 3.055613e-07 6 70 1.699992e-07 6 71 9.366669e-08 6 72 5.109495e-08 6 73 2.753750e-08 6 74 1.465266e-08 6 75 7.703432e-09 6 76 4.009913e-09 6 77 2.057420e-09 6 78 1.044122e-09 6 79 5.223831e-10 6 80 2.533515e-10 6 81 1.228631e-10 6 82 5.767264e-11 6 83 2.658097e-11 6 84 1.208226e-11 6 85 5.047699e-12 6 86 2.147957e-12 6 87 6.980860e-13 6 88 3.758924e-13 6 89 5.369892e-14 6 90 5.369892e-14 7 21 1.000000e+00 7 22 1.000000e+00 7 23 1.000000e+00 7 24 1.000000e+00 7 25 1.000000e+00 7 26 1.000000e+00 7 27 9.999713e-01 7 28 9.998855e-01 7 29 9.997430e-01 7 30 9.995444e-01 7 31 9.992900e-01 7 32 9.936899e-01 7 33 9.785314e-01 7 34 9.555736e-01 7 35 9.266590e-01 7 36 8.936000e-01 7 37 8.338326e-01 7 38 7.390710e-01 7 39 6.313746e-01 7 40 5.274774e-01 7 41 4.372790e-01 7 42 3.540161e-01 7 43 2.750775e-01 7 44 2.077094e-01 7 45 1.543221e-01 7 46 1.142280e-01 7 47 8.387073e-02 7 48 6.048959e-02 7 49 4.303392e-02 7 50 3.032698e-02 7 51 2.126000e-02 7 52 1.481386e-02 7 53 1.022592e-02 7 54 6.995970e-03 7 55 4.745540e-03 7 56 3.193000e-03 7 57 2.122960e-03 7 58 1.393730e-03 7 59 9.079400e-04 7 60 5.898300e-04 7 61 3.840000e-04 7 62 2.477400e-04 7 63 1.584400e-04 7 64 1.027000e-04 7 65 6.900000e-05 7 66 2.789841e-05 7 67 1.717274e-05 7 68 1.050594e-05 7 69 6.387420e-06 7 70 3.858782e-06 7 71 2.316043e-06 7 72 1.380968e-06 7 73 8.179372e-07 7 74 4.811687e-07 7 75 2.810924e-07 7 76 1.630313e-07 7 77 9.385955e-08 7 78 5.363465e-08 7 79 3.041986e-08 7 80 1.711985e-08 7 81 9.558323e-09 7 82 5.291855e-09 7 83 2.903035e-09 7 84 1.578392e-09 7 85 8.501118e-10 7 86 4.533437e-10 7 87 2.393349e-10 7 88 1.249057e-10 7 89 6.439994e-11 7 90 3.279354e-11 7 91 1.651719e-11 7 92 8.199508e-12 7 93 4.013944e-12 7 94 1.939441e-12 7 95 9.089916e-13 7 96 4.235240e-13 7 97 1.914178e-13 7 98 8.429185e-14 7 99 3.668031e-14 7 100 1.457496e-14 7 101 6.072900e-15 7 102 1.821870e-15 7 103 9.716639e-16 7 104 1.214580e-16 7 105 1.214580e-16 8 24 1.000000e+00 8 25 1.000000e+00 8 26 1.000000e+00 8 27 1.000000e+00 8 28 1.000000e+00 8 29 1.000000e+00 8 30 9.999766e-01 8 31 9.999066e-01 8 32 9.997904e-01 8 33 9.996284e-01 8 34 9.994210e-01 8 35 9.951231e-01 8 36 9.834445e-01 8 37 9.656056e-01 8 38 9.428850e-01 8 39 9.165560e-01 8 40 8.665913e-01 8 41 7.843259e-01 8 42 6.876618e-01 8 43 5.910424e-01 8 44 5.039610e-01 8 45 4.195940e-01 8 46 3.357571e-01 8 47 2.612999e-01 8 48 2.001363e-01 8 49 1.526650e-01 8 50 1.154459e-01 8 51 8.571539e-02 8 52 6.275680e-02 8 53 4.550561e-02 8 54 3.282100e-02 8 55 2.350985e-02 8 56 1.666669e-02 8 57 1.171047e-02 8 58 8.166720e-03 8 59 5.661000e-03 8 60 3.896060e-03 8 61 2.658700e-03 8 62 1.801000e-03 8 63 1.212400e-03 8 64 8.120000e-04 8 65 5.299200e-04 8 66 3.366500e-04 8 67 2.147200e-04 8 68 1.418000e-04 8 69 1.000000e-04 8 70 7.700000e-05 8 71 2.840894e-05 8 72 1.792337e-05 8 73 1.124829e-05 8 74 7.021602e-06 8 75 4.359647e-06 8 76 2.692238e-06 8 77 1.653486e-06 8 78 1.009919e-06 8 79 6.133978e-07 8 80 3.704567e-07 8 81 2.224570e-07 8 82 1.328129e-07 8 83 7.882846e-08 8 84 4.650801e-08 8 85 2.727211e-08 8 86 1.589252e-08 8 87 9.202417e-09 8 88 5.294135e-09 8 89 3.025582e-09 8 90 1.717426e-09 8 91 9.680801e-10 8 92 5.417723e-10 8 93 3.009706e-10 8 94 1.659483e-10 8 95 9.079070e-11 8 96 4.927299e-11 8 97 2.651732e-11 8 98 1.414222e-11 8 99 7.474038e-12 8 100 3.912577e-12 8 101 2.027616e-12 8 102 1.040041e-12 8 103 5.274156e-13 8 104 2.642685e-13 8 105 1.307266e-13 8 106 6.389590e-14 8 107 3.077835e-14 8 108 1.458769e-14 8 109 6.824768e-15 8 110 3.099620e-15 8 111 1.393084e-15 8 112 6.084958e-16 8 113 2.574088e-16 8 114 1.079634e-16 8 115 4.093267e-17 8 116 1.675767e-17 8 117 4.670171e-18 8 118 2.472443e-18 8 119 2.747159e-19 8 120 2.747159e-19 9 27 1.000000e+00 9 28 1.000000e+00 9 29 1.000000e+00 9 30 1.000000e+00 9 31 1.000000e+00 9 32 1.000000e+00 9 33 9.999758e-01 9 34 9.999035e-01 9 35 9.997836e-01 9 36 9.996166e-01 9 37 9.994030e-01 9 38 9.959295e-01 9 39 9.865428e-01 9 40 9.721407e-01 9 41 9.536625e-01 9 42 9.320500e-01 9 43 8.896989e-01 9 44 8.181112e-01 9 45 7.318335e-01 9 46 6.431437e-01 9 47 5.607440e-01 9 48 4.776662e-01 9 49 3.918080e-01 9 50 3.128894e-01 9 51 2.459559e-01 9 52 1.924210e-01 9 53 1.490428e-01 9 54 1.132348e-01 9 55 8.479247e-02 9 56 6.288417e-02 9 57 4.641200e-02 9 58 3.402993e-02 9 59 2.469271e-02 9 60 1.776232e-02 9 61 1.268818e-02 9 62 9.016000e-03 9 63 6.383070e-03 9 64 4.495790e-03 9 65 3.141220e-03 9 66 2.171030e-03 9 67 1.480000e-03 9 68 9.891799e-04 9 69 6.487500e-04 9 70 4.206300e-04 9 71 2.716200e-04 9 72 1.760000e-04 9 73 1.082400e-04 9 74 6.642000e-05 9 75 4.136695e-05 9 76 2.672607e-05 9 77 1.718674e-05 9 78 1.100078e-05 9 79 7.008394e-06 9 80 4.443962e-06 9 81 2.804591e-06 9 82 1.761591e-06 9 83 1.101196e-06 9 84 6.850703e-07 9 85 4.241333e-07 9 86 2.613058e-07 9 87 1.601974e-07 9 88 9.772356e-08 9 89 5.931390e-08 9 90 3.581812e-08 9 91 2.151856e-08 9 92 1.286057e-08 9 93 7.645628e-09 9 94 4.521036e-09 9 95 2.658877e-09 9 96 1.555095e-09 9 97 9.044311e-10 9 98 5.230091e-10 9 99 3.006824e-10 9 100 1.718367e-10 9 101 9.760456e-11 9 102 5.509507e-11 9 103 3.090184e-11 9 104 1.721927e-11 9 105 9.530854e-12 9 106 5.238969e-12 9 107 2.859301e-12 9 108 1.549107e-12 9 109 8.329591e-13 9 110 4.443873e-13 9 111 2.351562e-13 9 112 1.233894e-13 9 113 6.416140e-14 9 114 3.305612e-14 9 115 1.686736e-14 9 116 8.518792e-15 9 117 4.257331e-15 9 118 2.103185e-15 9 119 1.026488e-15 9 120 4.944203e-16 9 121 2.350717e-16 9 122 1.101312e-16 9 123 5.068629e-17 9 124 2.301618e-17 9 125 1.015416e-17 9 126 4.416581e-18 9 127 1.870274e-18 9 128 7.630221e-19 9 129 3.100554e-19 9 130 1.124650e-19 9 131 4.535881e-20 9 132 1.180572e-20 9 133 6.213535e-21 9 134 6.213535e-22 9 135 6.213535e-22 10 30 1.000000e+00 10 31 9.999944e-01 10 32 9.999775e-01 10 33 9.999495e-01 10 34 9.999102e-01 10 35 9.998598e-01 10 36 9.997982e-01 10 37 9.997254e-01 10 38 9.996414e-01 10 39 9.995463e-01 10 40 9.994400e-01 10 41 9.928044e-01 10 42 9.740655e-01 10 43 9.449086e-01 10 44 9.072524e-01 10 45 8.631034e-01 10 46 8.144293e-01 10 47 7.630615e-01 10 48 7.106255e-01 10 49 6.585016e-01 10 50 6.078090e-01 10 51 5.465791e-01 10 52 4.700774e-01 10 53 3.891670e-01 10 54 3.121569e-01 10 55 2.441743e-01 10 56 1.874722e-01 10 57 1.422014e-01 10 58 1.072558e-01 10 59 8.096683e-02 10 60 6.157200e-02 10 61 4.672151e-02 10 62 3.492837e-02 10 63 2.576863e-02 10 64 1.879229e-02 10 65 1.356960e-02 10 66 9.718010e-03 10 67 6.914070e-03 10 68 4.895090e-03 10 69 3.454470e-03 10 70 2.434000e-03 10 71 1.703420e-03 10 72 1.178390e-03 10 73 8.075600e-04 10 74 5.494500e-04 10 75 3.719800e-04 10 76 2.511200e-04 10 77 1.694300e-04 10 78 1.144900e-04 10 79 7.767000e-05 10 80 5.300000e-05 10 81 2.377681e-05 10 82 1.552796e-05 10 83 1.009827e-05 10 84 6.539559e-06 10 85 4.217126e-06 10 86 2.707992e-06 10 87 1.731554e-06 10 88 1.102495e-06 10 89 6.989764e-07 10 90 4.412503e-07 10 91 2.773543e-07 10 92 1.735809e-07 10 93 1.081620e-07 10 94 6.710287e-08 10 95 4.144651e-08 10 96 2.548594e-08 10 97 1.560138e-08 10 98 9.507311e-09 10 99 5.767215e-09 10 100 3.482319e-09 10 101 2.092873e-09 10 102 1.251889e-09 10 103 7.452667e-10 10 104 4.415226e-10 10 105 2.602921e-10 10 106 1.526884e-10 10 107 8.911606e-11 10 108 5.174587e-11 10 109 2.989010e-11 10 110 1.717395e-11 10 111 9.814344e-12 10 112 5.577708e-12 10 113 3.152132e-12 10 114 1.771141e-12 10 115 9.893371e-13 10 116 5.493044e-13 10 117 3.031065e-13 10 118 1.661974e-13 10 119 9.053647e-14 10 120 4.899074e-14 10 121 2.632711e-14 10 122 1.404720e-14 10 123 7.439934e-15 10 124 3.910547e-15 10 125 2.039236e-15 10 126 1.054650e-15 10 127 5.407909e-16 10 128 2.747904e-16 10 129 1.383192e-16 10 130 6.894581e-17 10 131 3.400791e-17 10 132 1.659415e-17 10 133 8.002201e-18 10 134 3.811428e-18 10 135 1.790962e-18 10 136 8.299669e-19 10 137 3.789343e-19 10 138 1.697589e-19 10 139 7.498074e-20 10 140 3.220126e-20 10 141 1.359134e-20 10 142 5.594780e-21 10 143 2.207837e-21 10 144 8.727351e-22 10 145 3.035600e-22 10 146 1.208619e-22 10 147 2.951278e-23 10 148 1.545908e-23 10 149 1.405371e-24 10 150 1.405371e-24 11 33 1.000000e+00 11 34 9.999947e-01 11 35 9.999787e-01 11 36 9.999521e-01 11 37 9.999149e-01 11 38 9.998671e-01 11 39 9.998086e-01 11 40 9.997396e-01 11 41 9.996600e-01 11 42 9.995698e-01 11 43 9.994690e-01 11 44 9.937260e-01 11 45 9.774760e-01 11 46 9.520745e-01 11 47 9.190606e-01 11 48 8.800533e-01 11 49 8.366590e-01 11 50 7.903981e-01 11 51 7.426500e-01 11 52 6.946190e-01 11 53 6.473160e-01 11 54 5.885841e-01 11 55 5.131475e-01 11 56 4.315748e-01 11 57 3.522806e-01 11 58 2.807884e-01 11 59 2.198700e-01 11 60 1.701719e-01 11 61 1.309735e-01 11 62 1.008537e-01 11 63 7.817200e-02 11 64 6.042409e-02 11 65 4.601064e-02 11 66 3.457380e-02 11 67 2.568195e-02 11 68 1.889089e-02 11 69 1.378389e-02 11 70 9.993950e-03 11 71 7.212740e-03 11 72 5.190540e-03 11 73 3.731000e-03 11 74 2.675300e-03 11 75 1.908380e-03 11 76 1.353710e-03 11 77 9.544900e-04 11 78 6.687000e-04 11 79 4.652800e-04 11 80 3.214000e-04 11 81 2.203100e-04 11 82 1.498100e-04 11 83 1.010000e-04 11 84 6.456000e-05 11 85 4.300000e-05 11 86 3.368000e-05 11 87 2.600000e-05 11 88 1.572000e-05 11 89 5.808410e-06 11 90 3.798058e-06 11 91 2.473957e-06 11 92 1.605267e-06 11 93 1.037587e-06 11 94 6.680690e-07 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3.171760e-09 31 196 2.267342e-09 31 197 1.618243e-09 31 198 1.153143e-09 31 199 8.204216e-10 31 200 5.827850e-10 31 201 4.133321e-10 31 202 2.926925e-10 31 203 2.069417e-10 31 204 1.460866e-10 31 205 1.029677e-10 31 206 7.246387e-11 31 207 5.091833e-11 31 208 3.572406e-11 31 209 2.502553e-11 31 210 1.750425e-11 31 211 1.222484e-11 31 212 8.524795e-12 31 213 5.935641e-12 31 214 4.126632e-12 31 215 2.864639e-12 31 216 1.985599e-12 31 217 1.374240e-12 31 218 9.496944e-13 31 219 6.553257e-13 31 220 4.515271e-13 31 221 3.106455e-13 31 222 2.134038e-13 31 223 1.463849e-13 31 224 1.002649e-13 31 225 6.857423e-14 31 226 4.683101e-14 31 227 3.193506e-14 31 228 2.174526e-14 31 229 1.478513e-14 31 230 1.003807e-14 31 231 6.805197e-15 31 232 4.606781e-15 31 233 3.114022e-15 31 234 2.101908e-15 31 235 1.416689e-15 31 236 9.534648e-16 31 237 6.407741e-16 31 238 4.300074e-16 31 239 2.881497e-16 31 240 1.928113e-16 31 241 1.288306e-16 31 242 8.595645e-17 31 243 5.726789e-17 31 244 3.809936e-17 31 245 2.531036e-17 31 246 1.679010e-17 31 247 1.112200e-17 31 248 7.356780e-18 31 249 4.859233e-18 31 250 3.204963e-18 31 251 2.110833e-18 31 252 1.388226e-18 31 253 9.116802e-19 31 254 5.978614e-19 31 255 3.915022e-19 31 256 2.560022e-19 31 257 1.671586e-19 31 258 1.089907e-19 31 259 7.096195e-20 31 260 4.613567e-20 31 261 2.995181e-20 31 262 1.941709e-20 31 263 1.256955e-20 31 264 8.125108e-21 31 265 5.244602e-21 31 266 3.380408e-21 31 267 2.175699e-21 31 268 1.398301e-21 31 269 8.973764e-22 31 270 5.750689e-22 31 271 3.679899e-22 31 272 2.351375e-22 31 273 1.500298e-22 31 274 9.558765e-23 31 275 6.081266e-23 31 276 3.863256e-23 31 277 2.450638e-23 31 278 1.552282e-23 31 279 9.818076e-24 31 280 6.200774e-24 31 281 3.910461e-24 31 282 2.462474e-24 31 283 1.548374e-24 31 284 9.721642e-25 31 285 6.094829e-25 31 286 3.815404e-25 31 287 2.384928e-25 31 288 1.488554e-25 31 289 9.276987e-26 31 290 5.772995e-26 31 291 3.587119e-26 31 292 2.225560e-26 31 293 1.378733e-26 31 294 8.528388e-27 31 295 5.267420e-27 31 296 3.248415e-27 31 297 2.000257e-27 31 298 1.229814e-27 31 299 7.549708e-28 31 300 4.627606e-28 31 301 2.832149e-28 31 302 1.730643e-28 31 303 1.055914e-28 31 304 6.432456e-29 31 305 3.912467e-29 31 306 2.376007e-29 31 307 1.440674e-29 31 308 8.721725e-30 31 309 5.271758e-30 31 310 3.181431e-30 31 311 1.916907e-30 31 312 1.153157e-30 31 313 6.925997e-31 31 314 4.153171e-31 31 315 2.486443e-31 31 316 1.486193e-31 31 317 8.868855e-32 31 318 5.283872e-32 31 319 3.142871e-32 31 320 1.866325e-32 31 321 1.106449e-32 31 322 6.548709e-33 31 323 3.869517e-33 31 324 2.282609e-33 31 325 1.344238e-33 31 326 7.902923e-34 31 327 4.638337e-34 31 328 2.717667e-34 31 329 1.589592e-34 31 330 9.281690e-35 31 331 5.410238e-35 31 332 3.148107e-35 31 333 1.828616e-35 31 334 1.060305e-35 31 335 6.137208e-36 31 336 3.545991e-36 31 337 2.045158e-36 31 338 1.177427e-36 31 339 6.766345e-37 31 340 3.881349e-37 31 341 2.222361e-37 31 342 1.270121e-37 31 343 7.245507e-38 31 344 4.125537e-38 31 345 2.344633e-38 31 346 1.329983e-38 31 347 7.529898e-39 31 348 4.254982e-39 31 349 2.399750e-39 31 350 1.350791e-39 31 351 7.588535e-40 31 352 4.254699e-40 31 353 2.380754e-40 31 354 1.329500e-40 31 355 7.409405e-41 31 356 4.120906e-41 31 357 2.287227e-41 31 358 1.266851e-41 31 359 7.002200e-42 31 360 3.862140e-42 31 361 2.125682e-42 31 362 1.167448e-42 31 363 6.397895e-43 31 364 3.498555e-43 31 365 1.908902e-43 31 366 1.039233e-43 31 367 5.645045e-44 31 368 3.059411e-44 31 369 1.654300e-44 31 370 8.924570e-45 31 371 4.803373e-45 31 372 2.579177e-45 31 373 1.381595e-45 31 374 7.383029e-46 31 375 3.935782e-46 31 376 2.092948e-46 31 377 1.110210e-46 31 378 5.874331e-47 31 379 3.100316e-47 31 380 1.632054e-47 31 381 8.569017e-48 31 382 4.487262e-48 31 383 2.343536e-48 31 384 1.220638e-48 31 385 6.340337e-49 31 386 3.284221e-49 31 387 1.696410e-49 31 388 8.737587e-50 31 389 4.487424e-50 31 390 2.297895e-50 31 391 1.173201e-50 31 392 5.971804e-51 31 393 3.030468e-51 31 394 1.533081e-51 31 395 7.731270e-52 31 396 3.886384e-52 31 397 1.947276e-52 31 398 9.724638e-53 31 399 4.840158e-53 31 400 2.400829e-53 31 401 1.186733e-53 31 402 5.845324e-54 31 403 2.868800e-54 31 404 1.402812e-54 31 405 6.834029e-55 31 406 3.316663e-55 31 407 1.603397e-55 31 408 7.720805e-56 31 409 3.702808e-56 31 410 1.768523e-56 31 411 8.411310e-57 31 412 3.983368e-57 31 413 1.878148e-57 31 414 8.815751e-58 31 415 4.119018e-58 31 416 1.915518e-58 31 417 8.865178e-59 31 418 4.082687e-59 31 419 1.870716e-59 31 420 8.527392e-60 31 421 3.866441e-60 31 422 1.743534e-60 31 423 7.818217e-61 31 424 3.485565e-61 31 425 1.544733e-61 31 426 6.804107e-62 31 427 2.978131e-62 31 428 1.295044e-62 31 429 5.593729e-63 31 430 2.399366e-63 31 431 1.021799e-63 31 432 4.319145e-64 31 433 1.811654e-64 31 434 7.538270e-65 31 435 3.110656e-65 31 436 1.272540e-65 31 437 5.159109e-66 31 438 2.072020e-66 31 439 8.240421e-67 31 440 3.243731e-67 31 441 1.263193e-67 31 442 4.864000e-68 31 443 1.850816e-68 31 444 6.955257e-69 31 445 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5.459652e-51 40 458 3.046658e-51 40 459 1.697400e-51 40 460 9.441516e-52 40 461 5.243150e-52 40 462 2.906908e-52 40 463 1.608993e-52 40 464 8.891114e-53 40 465 4.904930e-53 40 466 2.701339e-53 40 467 1.485218e-53 40 468 8.151942e-54 40 469 4.466698e-54 40 470 2.443214e-54 40 471 1.334076e-54 40 472 7.271743e-55 40 473 3.956667e-55 40 474 2.149058e-55 40 475 1.165168e-55 40 476 6.305865e-56 40 477 3.406519e-56 40 478 1.836880e-56 40 479 9.886628e-57 40 480 5.311373e-57 40 481 2.848066e-57 40 482 1.524303e-57 40 483 8.142611e-58 40 484 4.341306e-58 40 485 2.310118e-58 40 486 1.226868e-58 40 487 6.502855e-59 40 488 3.439895e-59 40 489 1.815990e-59 40 490 9.567558e-60 40 491 5.030369e-60 40 492 2.639378e-60 40 493 1.381967e-60 40 494 7.220705e-61 40 495 3.764769e-61 40 496 1.958687e-61 40 497 1.016834e-61 40 498 5.267257e-62 40 499 2.722439e-62 40 500 1.403980e-62 40 501 7.224090e-63 40 502 3.708633e-63 40 503 1.899514e-63 40 504 9.706399e-64 40 505 4.948225e-64 40 506 2.516546e-64 40 507 1.276769e-64 40 508 6.461898e-65 40 509 3.262386e-65 40 510 1.642954e-65 40 511 8.253099e-66 40 512 4.135203e-66 40 513 2.066573e-66 40 514 1.030065e-66 40 515 5.120632e-67 40 516 2.538708e-67 40 517 1.255211e-67 40 518 6.188983e-68 40 519 3.043015e-68 40 520 1.491950e-68 40 521 7.293778e-69 40 522 3.555337e-69 40 523 1.727908e-69 40 524 8.372456e-70 40 525 4.044437e-70 40 526 1.947672e-70 40 527 9.349868e-71 40 528 4.474096e-71 40 529 2.133993e-71 40 530 1.014485e-71 40 531 4.806613e-72 40 532 2.269600e-72 40 533 1.067949e-72 40 534 5.007451e-73 40 535 2.339486e-73 40 536 1.089014e-73 40 537 5.050410e-74 40 538 2.333295e-74 40 539 1.073819e-74 40 540 4.922413e-75 40 541 2.247383e-75 40 542 1.021863e-75 40 543 4.626886e-76 40 544 2.086060e-76 40 545 9.364126e-77 40 546 4.184745e-77 40 547 1.861612e-77 40 548 8.242950e-78 40 549 3.632478e-78 40 550 1.592947e-78 40 551 6.950668e-79 40 552 3.017348e-79 40 553 1.302993e-79 40 554 5.596520e-80 40 555 2.390518e-80 40 556 1.015313e-80 40 557 4.287199e-81 40 558 1.799462e-81 40 559 7.506409e-82 40 560 3.111454e-82 40 561 1.281307e-82 40 562 5.241002e-83 40 563 2.128893e-83 40 564 8.585661e-84 40 565 3.436926e-84 40 566 1.365315e-84 40 567 5.380773e-85 40 568 2.103201e-85 40 569 8.150951e-86 40 570 3.131015e-86 40 571 1.191678e-86 40 572 4.492285e-87 40 573 1.676617e-87 40 574 6.192581e-88 40 575 2.262430e-88 40 576 8.171931e-89 40 577 2.916632e-89 40 578 1.027970e-89 40 579 3.575582e-90 40 580 1.226451e-90 40 581 4.145394e-91 40 582 1.379463e-91 40 583 4.514300e-92 40 584 1.452110e-92 40 585 4.577916e-93 40 586 1.418214e-93 40 587 4.272959e-94 40 588 1.272294e-94 40 589 3.608388e-95 40 590 1.037468e-95 40 591 2.681033e-96 40 592 7.616731e-97 40 593 1.668675e-97 40 594 4.981150e-98 40 595 7.946071e-99 40 596 2.809941e-99 40 597 2.418759e-100 40 598 1.224310e-100 40 599 2.986122e-102 40 600 2.986122e-102 dialign_package/dialign2_dir/BLOSUM0000644017777600135610000000260110206401720020356 0ustar nobodydialign00000000000000 C S T P A G N D E Q H R K M I L V F Y W 13 3 3 1 4 1 1 1 0 1 1 1 1 3 3 3 3 2 2 2 C 8 5 3 5 4 5 4 4 4 3 3 4 3 2 2 2 2 2 1 S 9 3 4 2 4 3 3 3 2 3 3 3 3 3 4 2 2 2 T 11 3 2 2 3 3 3 2 2 3 2 1 1 2 0 1 0 P 8 4 2 2 3 3 2 3 3 3 3 3 4 2 2 1 A 10 4 3 2 2 2 2 2 1 0 0 1 1 1 2 G 10 5 4 4 5 4 4 2 1 1 1 1 2 0 N 10 6 4 3 2 3 1 1 0 1 1 1 0 D 9 6 4 4 5 2 1 1 2 1 2 1 E 9 4 5 5 4 1 2 2 1 3 2 Q 12 4 3 2 1 1 1 3 6 2 H 9 6 3 1 2 1 1 2 1 R 9 3 1 2 2 1 2 1 K 9 5 6 5 4 3 3 M 8 6 7 4 3 1 I 8 5 4 3 2 L 8 3 3 1 V 10 7 5 F 11 6 Y 15 W dialign_package/USER_GUIDE0000644017777600135610000005437110430613171016540 0ustar nobodydialign00000000000000 DIALIGN 2.2.2 User Guide Program code written by Burkhard Morgenstern, Said Abdeddaim at University of Bielefeld (FSPM and International Graduate School in Bioinformatics and Genome Research), GSF (ISG, IBB, MIPS/IBI), North Carolina State University, Universite de Rouen, MPI fuer Biochemie (Martinsried), University of Goettingen, Institute of Microbiology and Genetics. E-mail contact: dialign@gobics.de Reference: B. Morgenstern (1999). DIALIGN 2: improvement of the segment-to-segment approach to multiple sequence alignment. Bioinformatics 15, 211 - 218. Public research assisted by DIALIGN should cite this article. For more information, updated references etc. please visit the DIALIGN home page at http://dialign.gobics.de/ Program usage: dialign2-2 [ options ] is the name of the input sequence file; this must be a multiple FASTA file (all sequences in one file), a description of the format is given below. The following options are available (a more detailed description of these options is given below): -afc Creates additional output file "*.afc" containing data of all fragments considered for alignment WARNING: this file can be HUGE ! -afc_v like "-afc" but verbose: fragments are explicitly printed WARNING: this file can be EVEN BIGGER ! -anc Anchored alignment. Requires a file .anc containing anchor points. -cs if segments are translated, not only the `Watson strand' but also the `Crick strand' is looked at. -cw additional output file in CLUSTAL W format. -ds `dna alignment speed up' - non-translated nucleic acid fragments are taken into account only if they start with at least two matches. Speeds up DNA alignment at the expense of sensitivity. -fa additional output file in FASTA format. -ff Creates file *.frg containing information about all fragments that are part of the respective optimal pairwise alignmnets plus information about consistency in the multiple alignment -fn output files are named . . -fop Creates file *.fop containing coordinates of all fragments that are part of the respective pairwise alignments. -fsm Creates file *.fsm containing coordinates of all fragments that are part of the final alignment -iw overlap weights switched off (by default, overlap weights are used if up to 35 sequences are aligned). This option speeds up the alignment but may lead to reduced alignment quality. -lgs `long genomic sequences' - combines the following options: -ma, -thr 2, -lmax 30, -smin 8, -nta, -ff, -fop, -ff, -cs, -ds, -pst -lgs_t Like "-lgs" but with all segment pairs assessed at the peptide level (rather than 'mixed alignments' as with the "-lgs" option). Therefore faster than -lgs but not very sensitive for non-coding regions. -lmax maximum fragment length = x (default: x = 40 or x = 120 for `translated' fragments). Shorter x speeds up the program but may affect alignment quality. -lo (Long Output) Additional file *.log with information abut fragments selected for pairwise alignment and about consistency in multi-alignment proceedure -ma `mixed alignments' consisting of P-fragments and N-fragments if nucleic acid sequences are aligned. -mask residues not belonging to selected fragments are replaced by `*' characters in output alignment (rather than being printed in lower-case characters) -mat Creates file *mat with substitution counts derived from the fragments that have been selected for alignment -mat_thr Like "-mat" but only fragments with weight score > t are considered -max_link "maximum linkage" clustering used to construct sequence tree (instead of UPGMA). -min_link "minimum linkage" clustering used. -mot "motif" option. -msf separate output file in MSF format. -n input sequences are nucleic acid sequences. No translation of fragments. -nt input sequences are nucleic acid sequences and `nucleic acid segments' are translated to `peptide segments'. -nta `no textual alignment' - textual alignment suppressed. This option makes sense if other output files are of intrest -- e.g. the fragment files created with -ff, -fop, -fsm or -lo -o fast version, resulting alignments may be slightly different. -ow overlap weights enforced (By default, overlap weights are used only if up to 35 sequences are aligned since calculating overlap weights is time consuming). Warning: overlap weights generally improve alignment quality but the running time increases in the order O(n^4) with the number of sequences. This is why, by default, overlap weights are used only for sequence sets with < 35 sequences. -pst "print status". Creates and updates a file *.sta with information about the current status of the program run. This option is recommended if large data sets are aligned since it allows the user to estimate the remaining running time. -smin minimum similarity value for first residue pair (or codon pair) in fragments. Speeds up protein alignment or alignment of translated DNA fragments at the expense of sensitivity. -stars maximum number of `*' characters indicating degree of local similarity among sequences. By default, no stars are used but numbers between 0 and 9, instead. -stdo Results written to standard output. -ta standard textual alignment printed (overrides suppression of textual alignments in special options, e.g. -lgs) -thr Threshold T = x. -xfr "exclude fragments" - list of fragments can be specified that are NOT considered for pairwise alignment General remark: If contradictory options are used, subsequent options override previous ones, e.g.: dialign2-2 -nt -n runs the program with the "-n" option (no translation!), while dialign2-2 -n -nt runs it with the "-nt" option (translation!). Input File: Sequences to be aligned must be contained in a single file in FASTA format. Example: >HTL2 LDTAPCLFSDGSPQKAAYVLWDQTILQQDITPLPSHETHSAQKGELLALICGLRAAKPWP SLNIFLDSKY >MMLV GKKLNVYTDSRYAFATAHIHGEIYRRRGLLTSEGKEIKNKDEILALLKALFLPKRLSIIH CPGHQKGHSAEARGNRMADQAARKAAITETPDTSTLL >HEPB RPGLCQVFADATPTGWGLVMGHQRMRGTFSAPLPIHTAELLAACFARSRSGANIIGTDNS GRTSLYADSPSVPSHLPDRVH The first line for each sequence starts with ">" and contains the name of the sequence. Please make sure, that the first line in the input file is not empty and that the first character in the first line is not blank. Some details about avaliable options: (1) Sequence Type: The user can decide if nucleic acid or protein sequences are to be aligned. (2) Threshold T: As described in our papers, the program DIALIGN constructs alignments from gapfree pairs of similar segments of the sequences. Such segment pairs are referred to as `(alignment) fragments' (previously, we called them `diagonals'). Every possible fragment is given a so-called weight reflecting the degree of similarity among the two segments involved. The overall score of an alignment is then defined as the sum of weights of the fragments it consists of and the program tries to find an alignment with maximum score -- in other words: the program tries to find a consistent collection of fragments with maximum sum of weights. This novel scoring scheme for alignments is the basic difference between DIALIGN and other global or local alignment methods. Note that DIALIGN does not employ any kind of gap penalty. It is possible to use a threshold T for the quality of the fragments. In this case, a fragment is considered for alignment only if its `weight' exceeds this threshold. Regions of lower similarity are ignored. In the first version of the program (DIALIGN 1), this threshold was in many situations absolutely necessary to obtain meaningful alignments. By contrast, DIALIGN 2 should produce reasonable alignments without a threshold, i.e. with T = 0. This is the most important difference between DIALIGN 2 and the first version of the program. Nevertheless, it is still possible to use a positive threshold T to filter out regions of lower significance and to include only high scoring fragments into the alignment. (3) Different levels of sequence similarity: If (possibly) coding nucleic acid sequences are to be aligned, DIALIGN optionally translates the compared `nucleic acid segments' to `peptide segments' according to the genetic code -- without presupposing any of the three possible reading frames, so all combinations of reading frames get checked for significant similarity. If this option is used, the similarity among segments will be assessed on the `peptide level' rather than on the `nucleotide level'. We strongly recommend to use the `translation' option if nucleic acid sequences are expected to contain protein coding regions, as it will significantly increase the sensitivity of the alignment procedure in such cases. For the levels of sequence similarity, release 2.2 of DIALIGN has two additional options: (a) it can measure the similarity among segment pairs at both levels of similarity (nucleotide-level and peptide-level similarity). The score of a fragment is based on whatever similarity is stronger. As a result, the program can now produce `mixed alignments' that contain both types of fragments. Fragments with stronger similarity at the `nucleotide level' referred to as N-fragments whereas fragments with stronger similarity a the peptide level are called P-fragments. (b) if the `translation' or `mixed alignment' option is used, it is possible to consider the `reverse complements' of segments, too. In this case, both the original segments and their reverse complements are translated and both pairs of implied `peptide segments' are compared. This option is useful if DNA sequences contain coding regions not only on the `Watson strand' but also on the `Crick strand'. (4) The score that DIALIGN assigns to a fragment is based on the probability to find a fragment of the same respective length and number of matches (or BLOSUM values, if the translation option is used) in random sequences of the same length as the input sequences. If long genomic sequences are aligned, an iterative procedure can be applied where the program first looks for fragments with strong similarity. In subsequent steps, regions between these fragments are realigned. Here, the score of a fragment is based on random occurrence in these regions between the previously aligned segment pairs. (5) With the -ff (or -lgs) option, a file with all fragments contained in the output alignment can be returned. This file contains additional information about the identified fragments such as - start coordinates in the respective sequences - length - fragment weight, - iteration step (if the iterative option is used) - whether the similarity among the segments is strongest at the nucleotide level (N-frg) or at the peptide level (P-frg) if the `mixed alignment' option is used - whether the similarity is stronger on the `Watson strand' (" + " ) or on the `Crick strand' (" - " ) - if a fragment is translated and the respective option is used All this information can be used to further post-process the DIALIGN output, for example by customized visualisation tools. The file containing this information looks like this: # program call: ./dialign2-2 -lgs seq_file seq_len: 552 527 sequences: seq1 seq2 1) seq: 1 2 beg: 161 351 len: 27 wgt: 7.60 it: 1 cons P-frg + 2) seq: 1 2 beg: 300 507 len: 17 wgt: 4.40 it: 1 cons N-frg 3) seq: 1 2 beg: 111 170 len: 12 wgt: 4.34 it: 1 cons N-frg (6) Degree of local sequence similarity: Numbers between 0 and 9 are printed below the alignment to indicate the degree of local sequence similarity (in previous verions of the program, "*" characters were used instead of numbers). These numbers are normalized such that the region of highest similarity gets a score of 9. With the -stars option, "*" characters can be used as previously. (7) `overlap weights': This option improves the sensitivity of the program if multiple sequences are aligned but it also increases the running time, especially if large numbers of sequences are aligned. By default, `overlap weights' are used if up to 35 sequences are aligned but switched off for larger data sets. In the command-line version, `overlap weights' can be switched on or off for data sets of any size, see below. (8) `anchored alignment': Forces the program to align user-specified anchor points to speed-up the alignment procedure for long sequences. Anchor points are given in a file .anc where is the name of the sequence file (without extension .fa or .seq). Note that anchoring is possible for pairwise as well as for multiple alignment. The format of the .anc file is as follows (each line represents one anchor point): 2 5 13724 7646 23 23.45345 1 3 6596 517 5 12.34555 3 5 33511 9438 34 27.45459 The first two columns are the sequences to be anchored, columns 3 and 4 contain the beginning positions of the anchored segments in the specified sequences, and column 5 contains a score of the anchor that specifies its priority compared to other anchoring regions in case there is a conflict between inconsistent anchor points (see below). In the above example, three anchored segment pairs are specified. Here, 13724 is the beginning position of the first anchor in sequence 2, 7646 is the beginning position of the first anchor in sequence 5 and 23 is the length of the first anchor. In other words, the program is forced to align positions 13724 - 13746 in sequence 2 with positions 7646 - 7668 in sequence 5. Similarly, a segment of sequence 1 starting at position 6596 is anchored with a segment of sequence 3 starting at position 517 etc. The program can use only consistent sets of anchor points. This means, that all anchored regions must fit into one single multiple alignment (see our papers for our notion of "consistency"). The anchor points in the specified file are sorted according to their scores (as given in the last column of the anchor file) and then accepted one-by-one -- provided they are consistent with the already accepted anchor points. This is exactly the way, dialign includes fragments (segment pairs or "diagonals") into a resulting multiple alignment, see the dialign papers for more details. Anchor points can be created by any suitable software program, for example by CHAOS developed by Mike Brudno, Stanford: http://www.stanford.edu/~brudno/chaos/ (9) `Motif' option: A motif can be specified by a simple regular expression such as "TY[ILV]A". Gaps are not allowed in motifs; all residues within brackets are allowed at the respective position. For example, "TYIA", "TYLA" and "TYVA" would match the above motif. Alignments where instances of the motif are aligned to each other, are preferred. They receive a bonus which can be specified by the user. There are two paramters to determine the bonus for matched motifs: a first weighting factor (fct1) assigns a bonus for aligned instances of the motif occurring at the same relative position in the input sequences. The bonus decreases with the distance between the matched motif in the sequences. A second parameter (fct2) controls how fast the bonus decreases. With the two user-defined parameters fct1 and fct2, the bonus for each matched motif is calculated as follows: If a matched motif occurs at positions i and j in two of the input sequences, |i-j| is the `offset' of the motif. The bonus is then fct1 * exp - ( |i-j|^2 / (fct2^2 * 10 ) ) I.e. a high value of fct2 means that even matches of the motif that are far apart within the sequences reveive a high bonus. With the motif-search option, the program call is: ./dialign2-2 [para] -mot [para] where is a regular expression, e.g. "AT[CG]XT", is the first parameter is the second parameter is the input sequence file and [para] are (optional) additional program parameters Similarity Matrix: DIALIGN 2 uses the BLOSUM62 amino acid substitution matrix. In the current version, it is NOT possible to replace BLOSUM62 by other similarity matrices, since the probability values contained in the files n_prob and p_prob refer to the BLOSUM62 matrix. Program Output: By default, DIALIGN creates a single file containing - An alignment of the input sequences in DIALIGN format. - The same alignment in FASTA format. - A sequence tree in PHYLIP format. This tree is constructed by applying the UPGMA clustering method to the DIALIGN similarity scores. It roughly reflects the different degrees of similarity among sequences. For detailed phylogenetic analysis, we recommend the usual methods for phylogenetic reconstruction. This is the DIALIGN alignment format: SMb21199_AA- 1 mtemkdsila vrglkvdfyt pd-GTVE-AV KGIDLDVRSG ETLAVVGESG SMb21206_AA- 1 mpapatepgt apfVRLTGVT KRFGTARpAL DAVAGEIFGG RVTGLVGPDG SMb21592_AA- 1 mtlq------ ---IELNGVN KFYGSYH-AL KDIDLAIEEG TFVALVGPSG SMb21605_AA- 1 msg------- ---IKLTGVS KSFGAVK-VI HGVDIEIGQG EFAVFVGPSG 0000000000 0000000000 0002222022 2222233356 6666666666 SMb21199_AA- 49 SGKSQTMMGI MGLLakngtv tgsaryrgqe lvgLAPKALN KVRGS-KITM SMb21206_AA- 51 AGKTTLIRLM TGLMLPDAGT IE-------- ---VLGydtr rdpasiQAAI SMb21592_AA- 41 CGKSTLLRSL AGLEKISAGE MK-------- ---IAGARMN DVPPR-KRDV SMb21605_AA- 40 CGKSTLLRMI AGLEETTGGE IR-------- ---Idaedvt hkePS-KRGV 6666666666 6664333333 3300000000 0003110000 0001102222 SMb21199_AA- 98 IFQEPMTSLD PLYTIGRQIA EPIvhhRGGS FKEA---RRR VLELLELVGI SMb21206_AA- 90 GYMPQRFGLY EDLSVQENLD LYADL-RGLP KTER---SRT FGELLDFTDL SMb21592_AA- 79 AMVFQSYALY PHMTVEENLT YSLRI-RGVK KAEA---LKA AAEVATTTGL SMb21605_AA- 78 AMVFQSYALY PHLSVFDNMA FSLSI-ARRP KAEieqkVKA AAEIlrlsdy 2222222222 2222222222 2222202222 2220000000 0000000000 Names of aligned sequences are shown on the left hand side of the alignment. Numbers on the left hand side of the alignment denote the position of the first residue in a line within the respective sequence. Capital letters denote aligned residues, i.e. residues involved in at least one of the fragments the alignment consists of. Lower-case letters denote residues not belonging to any of these selected fragments. They are not considered to be aligned by DIALIGN. Thus, if a lower-case letter is standing in the same column with other letters, this is pure chance; these residues are not considered to be homologous. Numbers below the alignment reflects the degree of local similarity among sequences. More precisely: They represent the sum of `weights' of fragments connecting residues at the respective position. These numbers are normalized such that regions of maximum similarity always get a score of 9 - no matter how strong this maximum simliarity is. This is FASTA alignment format: >HTL2 ldtapcLFSDGS------PQKAAYVLWDQTIL---QQDITPLPSHethSA QKGELLALICGLRAAKPWPSLNIFLDSKYLIKYLHslaigaflgtsah-- -------QT---LQAALPPLLQGKTIYLHHVRSHT------NLPDPISTF NEYTDSLILApl-------------------------------------- ---------- >MMLV pdadhtwYTDGSSLLQEGQRKAGAAVTTETeviwaKALDAG---T---SA QRAELIALTQALKMAEgkk-LNVYTDSRYAFATAHIHGEIYRRRGLLTSE GKEIKNKDE---ILALLKALFLPKRLSIIHCPGHQ------KGHSAEARG NRMADQAARKAAITETPDTStll--------------------------- ---------- >HEPB rpglcQVFADAT------PTGWGLVMGHQRMR---GTFSAPLPIHt---- --AELLAACFArsrsgan---IIGTDN----------------------- -------------SVVLSR--------------KYTSFPWLLGCAANWI- LRGTSFVYVPSALNPADDPSrgrlglsrpllrlpfrpttgrtslyadsps vpshlpdrvh This is PHYLIP tree format: ((HTL2:0.111024, (MMLV:0.078471, ECOL:0.078471):0.032554):0.121218, HEPB:0.232242); Trees can be visualized using the treetool program that is part of Joe Felsenstein's PHYLIP software package: http://evolution.genetics.washington.edu/phylip.html --------------------------------------------------------------------- Last update by Burkhard Morgenstern, Goettingen, February 2005 dialign_package/license/0000755017777600135610000000000010430620601016526 5ustar nobodydialign00000000000000dialign_package/license/LGPL.TXT0000644017777600135610000005750510206373260017710 0ustar nobodydialign00000000000000 GNU LESSER GENERAL PUBLIC LICENSE Version 2.1, February 1999 Copyright (C) 1991, 1999 Free Software Foundation, Inc. 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA Everyone is permitted to copy and distribute verbatim copies of this license document, but changing it is not allowed. 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IN NO EVENT UNLESS REQUIRED BY APPLICABLE LAW OR AGREED TO IN WRITING WILL ANY COPYRIGHT HOLDER, OR ANY OTHER PARTY WHO MAY MODIFY AND/OR REDISTRIBUTE THE LIBRARY AS PERMITTED ABOVE, BE LIABLE TO YOU FOR DAMAGES, INCLUDING ANY GENERAL, SPECIAL, INCIDENTAL OR CONSEQUENTIAL DAMAGES ARISING OUT OF THE USE OR INABILITY TO USE THE LIBRARY (INCLUDING BUT NOT LIMITED TO LOSS OF DATA OR DATA BEING RENDERED INACCURATE OR LOSSES SUSTAINED BY YOU OR THIRD PARTIES OR A FAILURE OF THE LIBRARY TO OPERATE WITH ANY OTHER SOFTWARE), EVEN IF SUCH HOLDER OR OTHER PARTY HAS BEEN ADVISED OF THE POSSIBILITY OF SUCH DAMAGES. END OF TERMS AND CONDITIONS dialign_package/license/LICENSE.TXT0000644017777600135610000000172310430620601020214 0ustar nobodydialign00000000000000Dialign2. Multiple alignment of protein or DNA sequences. Copyright (C) 1999 Burkhard Morgenstern This library is free software; you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License version 2.1 as published by the Free Software Foundation. This library is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details. You should have received a copy of the GNU Lesser General Public License along with this library; if not, write to the Free Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307 USA Burkhard Morgenstern, May 2006 Address: Prof. Dr. Burkhard Morgenstern Universität Göttingen Institut für Mikrobiologie und Genetik Abteilung für Bioinformatik Goldschmidtstr. 1 37077 Göttingen Germany E-mail: dialign gobics.de dialign_package/INSTALLATION_GUIDE0000644017777600135610000000265310430613135017657 0ustar nobodydialign00000000000000 installation guide for DIALIGN2 ======== program code written by Burkhard Morgenstern and Said Abdeddaim e-mail contact: dialign@gobics.de (1) cd to the directory `src' that contains the dialign source code (2) type `make' to compile the program. This should create an executable binary file called `dialign2-2'. (3) you may remove all object files (type `rm *.o') (4) to run DIALIGN2, you must create an environment variable `DIALIGN2_DIR' pointing to the directory `dialign2_dir' (type `setenv DIALIGN2_DIR /your_path/dialign2_dir/' where `your_path' is the directory where you de-tarred the file with the sources) The program needs the files tp400_dna tp400_prot tp400_trans BLOSUM that are contained in the directory `dialign2_dir'. You may move these files to any other directory and set DIALIGN2_DIR accordingly. Please note that, unlike in the first version of DIALIGN, it is NOT POSSIBLE to replace the BLOSUM matrix by other similarity matrices !! DIALIGN comes with a detailed user guide. For additional information, please consult the DIALIGN home page at http://bibiserv.techfak.uni-bielefeld.de/dialign/ ---------------------------------------------------------------------------- BM, Goettingen, February 2003