| dafeef0b |
#include <limits.h> // INT_MIN
#include <float.h> // FLT_MIN
#include <time.h> // clock
#include <ctype.h> // islower, isdigit etc
using std::cout;
using std::cerr;
using std::endl;
using std::ios;
using std::ifstream;
using std::ofstream;
int iAux_GLOBAL;
#include "general.h"
#include "util-C.h" /* imax, fmax, iround, iceil, ifloor, strint, strscn,
strcut, substr, uprstr, uprchr, Basename etc. */
#include "list-C.h" // list data structure
#include "hash-C.h" // hash data structure
#include "hhdecl-C.h" // Constants, global variables, struct Parameters
#include "hhutil-C.h" /* MatchChr, InsertChr, aa2i, i2aa, log2,
fast_log2, WriteToScreen, */
#include "hhmatrices-C.h" // BLOSUM50, GONNET, HSDM
#include "hhhmm.h" // class HMM
#include "hhhit.h" // class Hit
#include "hhalignment.h" // class Alignment
#include "hhhalfalignment.h" // class HalfAlignment
#include "hhfullalignment.h" // class FullAlignment
#include "hhhitlist.h" // class Hit
#include "hhhmm-C.h" // class HMM
#include "hhalignment-C.h" // class Alignment
#include "hhhit-C.h" // class Hit
#include "hhhalfalignment-C.h" // class HalfAlignment
#include "hhfullalignment-C.h" // class FullAlignment
#include "hhhitlist-C.h" // class HitList
#include "hhfunc-C.h" // some functions common to hh programs
#ifdef PNG
#include "pngwriter.h" //PNGWriter (http://pngwriter.sourceforge.net/)
#include "pngwriter.cc" //PNGWriter (http://pngwriter.sourceforge.net/)
#endif
////////////////////////////////////////////////////////////////////////
// Global variables
////////////////////////////////////////////////////////////////////////
HMM *q; // Create query HMM with maximum of MAXRES match states
HMM *t; /* Create template HMM with maximum of MAXRES
match states */
Alignment *qali; /* (query alignment might be needed outside of hhfunc.C
for -a option) */
Hit hit; // Ceate new hit object pointed at by hit
HitList hitlist; /* list of hits with one Hit object for each
pairwise comparison done */
char aliindices[256]; /* hash containing indices of all alignments
which to show in dot plot */
char* dmapfile=NULL; /* where to write the coordinates for the HTML map file
(to click the alignments) */
char* alitabfile=NULL; // where to write pairs of aligned residues
char* strucfile=NULL; // where to read structure scores
char* pngfile=NULL; // pointer to pngfile
char* tcfile=NULL; // TCoffee output file name
float probmin_tc=0.05; /* 5% minimum posterior probability for printing
pairs of residues for TCoffee */
int dotW=10; // average score of dot plot over window [i-W..i+W]
float dotthr=0.5; // score threshold for dot plot
int dotscale=600; // size scale of dotplot
char dotali=0; // show no alignments in dotplot
float dotsat=0.3; // saturation of grid and alignments in dot plot
float pself=0.001; // maximum p-value of 2nd and following self-alignments
int Nstochali=0; // # of stochastically traced alignments in dot plot
float** Pstruc=NULL; /* structure matrix which can be multiplied to prob
ratios from aa column comparisons in Forward() */
float** Sstruc=NULL; /* structure matrix which can be added to log odds
from aa column comparisons in Forward() */
bool nucleomode = false;
////////////////////////////////////////////////////////////////////////////
// Help functions
////////////////////////////////////////////////////////////////////////////
/**
* @brief general help function, not accessible in Clustal-Omega
*/
#if 0
void
help()
{
printf("\n");
printf("HHalign %s\n",VERSION_AND_DATE);
printf("Align a query alignment/HMM to a template alignment/HMM by HMM-HMM alignment\n");
printf("If only one alignment/HMM is given it is compared to itself and the best\n");
printf("off-diagonal alignment plus all further non-overlapping alignments above \n");
printf("significance threshold are shown.\n");
printf("%s",REFERENCE);
printf("%s",COPYRIGHT);
printf("\n");
printf("Usage: %s -i query [-t template] [options] \n",program_name);
printf(" -i <file> input query alignment (fasta/a2m/a3m) or HMM file (.hhm)\n");
printf(" -t <file> input template alignment (fasta/a2m/a3m) or HMM file (.hhm)\n");
#ifdef PNG
printf(" -png <file> write dotplot into PNG-file (default=none) \n");
#endif
printf("\n");
printf("Output options: \n");
printf(" -o <file> write output alignment to file\n");
printf(" -ofas <file> write alignments in FASTA, A2M (-oa2m) or A3M (-oa3m) format \n");
printf(" -a <file> write query alignment in a3m format to file (default=none)\n");
printf(" -aa <file> append query alignment in a3m format to file (default=none)\n");
printf(" -atab <file> write alignment as a table (with posteriors) to file (default=none)\n");
printf(" -v <int> verbose mode: 0:no screen output 1:only warings 2: verbose\n");
printf(" -seq [1,inf[ max. number of query/template sequences displayed (def=%i) \n",par.nseqdis);
printf(" -nocons don't show consensus sequence in alignments (default=show) \n");
printf(" -nopred don't show predicted 2ndary structure in alignments (default=show) \n");
printf(" -nodssp don't show DSSP 2ndary structure in alignments (default=show) \n");
printf(" -aliw int number of columns per line in alignment list (def=%i)\n",par.aliwidth);
printf(" -P <float> for self-comparison: max p-value of alignments (def=%.2g\n",pself);
printf(" -p <float> minimum probability in summary and alignment list (def=%G) \n",par.p);
printf(" -E <float> maximum E-value in summary and alignment list (def=%G) \n",par.E);
printf(" -Z <int> maximum number of lines in summary hit list (def=%i) \n",par.Z);
printf(" -z <int> minimum number of lines in summary hit list (def=%i) \n",par.z);
printf(" -B <int> maximum number of alignments in alignment list (def=%i) \n",par.B);
printf(" -b <int> minimum number of alignments in alignment list (def=%i) \n",par.b);
printf(" -rank int specify rank of alignment to write with -a or -aa option (default=1)\n");
printf("\n");
#ifdef PNG
printf("Dotplot options:\n");
printf(" -dwin <int> average score in dotplot over window [i-W..i+W] (def=%i) \n",dotW);
printf(" -dthr <float> score threshold for dotplot (default=%.2f) \n",dotthr);
printf(" -dsca <int> if value <= 20: size of dot plot unit box in pixels \n");
printf(" if value > 20: maximum dot plot size in pixels (default=%i) \n",dotscale);
printf(" -dali <list> show alignments with indices in <list> in dot plot \n");
printf(" <list> = <index1> ... <indexN> or <list> = all \n");
printf("\n");
#endif
printf("Filter input alignment (options can be combined): \n");
printf(" -id [0,100] maximum pairwise sequence identity (%%) (def=%i) \n",par.max_seqid);
printf(" -diff [0,inf[ filter most diverse set of sequences, keeping at least this \n");
printf(" many sequences in each block of >50 columns (def=%i)\n",par.Ndiff);
printf(" -cov [0,100] minimum coverage with query (%%) (def=%i) \n",par.coverage);
printf(" -qid [0,100] minimum sequence identity with query (%%) (def=%i) \n",par.qid);
printf(" -qsc [0,100] minimum score per column with query (def=%.1f)\n",par.qsc);
// printf(" -csc [0,100] minimum score per column with core alignment (def=%-.2f)\n",par.coresc);
// printf(" -qscc [0,100] minimum score per column of core sequence with query (def=%-.2f)\n",par.qsc_core);
printf("\n");
printf("Input alignment format: \n");
printf(" -M a2m use A2M/A3M (default): upper case = Match; lower case = Insert;\n");
printf(" '-' = Delete; '.' = gaps aligned to inserts (may be omitted) \n");
printf(" -M first use FASTA: columns with residue in 1st sequence are match states\n");
printf(" -M [0,100] use FASTA: columns with fewer than X%% gaps are match states \n");
printf("\n");
printf("HMM-HMM alignment options: \n");
printf(" -glob/-loc global or local alignment mode (def=local) \n");
printf(" -alt <int> show up to this number of alternative alignments (def=%i) \n",par.altali);
printf(" -vit use Viterbi algorithm for alignment instead of MAC algorithm \n");
printf(" -mac use Maximum Accuracy (MAC) alignment (default) \n");
printf(" -mact [0,1[ posterior probability threshold for MAC alignment (def=%.3f) \n",par.mact);
printf(" A threshold value of 0.0 yields global alignments.\n");
printf(" -sto <int> use global stochastic sampling algorithm to sample this many alignments\n");
printf(" -excl <range> exclude query positions from the alignment, e.g. '1-33,97-168'\n");
printf(" -shift [-1,1] score offset (def=%-.3f) \n",par.shift);
printf(" -corr [0,1] weight of term for pair correlations (def=%.2f) \n",par.corr);
printf(" -ssm 0-4 0:no ss scoring [default=%i] \n",par.ssm);
printf(" 1:ss scoring after alignment \n");
printf(" 2:ss scoring during alignment \n");
printf(" -ssw [0,1] weight of ss score (def=%-.2f) \n",par.ssw);
printf("\n");
printf(" -def read default options from ./.hhdefaults or <home>/.hhdefault. \n");
printf("\n");
printf("Example: %s -i T0187.a3m -t d1hz4a_.hhm -png T0187pdb.png \n",program_name);
cout<<endl;
// printf("More help: \n");
// printf(" -h out output options \n");
// printf(" -h hmm options for building HMM from multiple alignment \n");
// printf(" -h gap options for setting gap penalties \n");
// printf(" -h ali options for HMM-HMM alignment \n");
// printf(" -h all all options \n");
}
#endif
/**
* @brief helpt for output, not accessible in Clustal-Omega
*/
#if 0
void
help_out()
{
printf("\n");
printf("Output options: \n");
printf(" -v verbose mode (default: show only warnings) \n");
printf(" -v 0 suppress all screen output \n");
printf(" -nocons don't show consensus sequence in alignments (default=show) \n");
printf(" -nopred don't show predicted 2ndary structure in alignments (default=show) \n");
printf(" -nodssp don't show DSSP SS 2ndary structure in alignments (default=show) \n");
printf(" -seq [1,inf[ max. number of query/template sequences displayed (def=%i) \n",par.nseqdis);
printf(" -aliw [40,..[ number of columns per line in alignment list (def=%i)\n",par.aliwidth);
printf(" -P <float> for self-comparison: max p-value of alignments (def=%.2g\n",pself);
printf(" -p <float> minimum probability in summary and alignment list (def=%G) \n",par.p);
printf(" -E <float> maximum E-value in summary and alignment list (def=%G) \n",par.E);
printf(" -Z <int> maximum number of lines in summary hit list (def=%i) \n",par.Z);
printf(" -z <int> minimum number of lines in summary hit list (def=%i) \n",par.z);
printf(" -B <int> maximum number of alignments in alignment list (def=%i) \n",par.B);
printf(" -b <int> minimum number of alignments in alignment list (def=%i) \n",par.b);
printf(" -rank int specify rank of alignment to write with -a or -aa option (def=1)\n");
printf(" -tc <file> write a TCoffee library file for the pairwise comparison \n");
printf(" -tct [0,100] min. probobability of residue pairs for TCoffee (def=%i%%)\n",iround(100*probmin_tc));
printf("\n");
#ifdef PNG
printf("Dotplot options:\n");
printf(" -dwin int average score in dotplot over window [i-W..i+W] (def=%i) \n",dotW);
printf(" -dthr float score threshold for dotplot (default=%.2f) \n",dotthr);
printf(" -dsca int size of dot plot box in pixels (default=%i) \n",dotscale);
printf(" -dali <list> show alignments with indices in <list> in dot plot\n");
printf(" <list> = <index1> ... <indexN> or <list> = all \n");
printf(" -dmap <file> print list of coordinates in png plot \n");
#endif
}
#endif
/**
* @brief help hit HMM options, not accessible in Clustal-Omega
*/
#if 0
void
help_hmm()
{
printf("\n");
printf("Options to filter input alignment (options can be combined): \n");
printf(" -id [0,100] maximum pairwise sequence identity (%%) (def=%i) \n",par.max_seqid);
printf(" -diff [0,inf[ filter most diverse set of sequences, keeping at least this \n");
printf(" many sequences in each block of >50 columns (def=%i)\n",par.Ndiff);
printf(" -cov [0,100] minimum coverage with query (%%) (def=%i) \n",par.coverage);
printf(" -qid [0,100] minimum sequence identity with query (%%) (def=%i) \n",par.qid);
printf(" -qsc [0,100] minimum score per column with query (def=%.1f)\n",par.qsc);
// printf(" -csc [0,100] minimum score per column with core alignment (def=%-.2f)\n",par.coresc);
// printf(" -qscc [0,100] minimum score per column of core sequence with query (def=%-.2f)\n",par.qsc_core);
printf(" \n");
printf("HMM-building options: \n");
printf(" -M a2m use A2M/A3M (default): upper case = Match; lower case = Insert;\n");
printf(" '-' = Delete; '.' = gaps aligned to inserts (may be omitted) \n");
printf(" -M first use FASTA: columns with residue in 1st sequence are match states\n");
printf(" -M [0,100] use FASTA: columns with fewer than X%% gaps are match states \n");
printf(" -tags do NOT neutralize His-, C-myc-, FLAG-tags, and \n");
printf(" trypsin recognition sequence to background distribution \n");
printf(" \n");
printf("Pseudocount options: \n");
printf(" -Gonnet use the Gonnet substitution matrix (default) \n");
printf(" -Blosum50 use the Blosum50 substitution matrix \n");
printf(" -Blosum62 use the Blosum62 substitution matrix \n");
printf(" -HSDM use the structure-derived HSDM substitution matrix \n");
printf(" -pcm 0-3 Pseudocount mode (default=%-i) \n",par.pcm);
printf(" tau = substitution matrix pseudocount admixture \n");
printf(" 0: no pseudo counts: tau = 0 \n");
printf(" 1: constant tau = a \n");
printf(" 2: divergence-dependent: tau = a/(1 + ((Neff-1)/b)^c) \n");
printf(" Neff=( (Neff_q^d+Neff_t^d)/2 )^(1/d) \n");
printf(" Neff_q = av number of different AAs per column in query \n");
printf(" 3: column-specific: tau = \'2\' * (Neff(i)/Neff)^(w*Neff/20)\n");
printf(" -pca [0,1] set a (overall admixture) (def=%-.1f) \n",par.pca);
printf(" -pcb [1,inf[ set b (threshold for Neff) (def=%-.1f) \n",par.pcb);
printf(" -pcc [0,3] set c (extinction exponent for tau(Neff)) (def=%-.1f) \n",par.pcc);
printf(" -pcw [0,3] set w (weight of pos-specificity for pcs) (def=%-.1f) \n",par.pcw);
}
#endif
/**
* @brief help with gap handling, not accessible in Clustal-Omega
*/
#if 0
void
help_gap()
{
printf("\n");
printf("Gap cost options: \n");
printf(" -gapb [0,inf[ transition pseudocount admixture (def=%-.2f) \n",par.gapb);
printf(" -gapd [0,inf[ Transition pseudocount admixture for opening gap (default=%-.2f)\n",par.gapd);
printf(" -gape [0,1.5] Transition pseudocount admixture for extending gap (def=%-.1f)\n",par.gape);
printf(" -gapf ]0,inf] factor for increasing/reducing the gap open penalty for deletes (def=%-.2f)\n",par.gapf);
printf(" -gapg ]0,inf] factor for increasing/reducing the gap open penalty for deletes (def=%-.2f)\n",par.gapg);
printf(" -gaph ]0,inf] factor for increasing/reducing the gap extension penalty for deletes(def=%-.2f)\n",par.gaph);
printf(" -gapi ]0,inf] factor for increasing/reducing the gap extension penalty for inserts(def=%-.2f)\n",par.gapi);
printf(" -egq [0,inf[ penalty (bits) for end gaps aligned to query residues (def=%-.2f)\n",par.egq);
printf(" -egt [0,inf[ penalty (bits) for end gaps aligned to template residues (def=%-.2f)\n",par.egt);
}
#endif
/**
* @brief help with alignment options, not accessible in Clustal-Omega
*/
#if 0
void
help_ali()
{
printf("\n");
printf("Alignment options: \n");
printf(" -glob/-loc global or local alignment mode (def=global) \n");
printf(" -mac use Maximum Accuracy (MAC) alignment instead of Viterbi\n");
printf(" -mact [0,1] posterior prob threshold for MAC alignment (def=%.3f) \n",par.mact);
printf(" -sto <int> use global stochastic sampling algorithm to sample this many alignments\n");
printf(" -sc <int> amino acid score (tja: template HMM at column j) (def=%i)\n",par.columnscore);
printf(" 0 = log2 Sum(tja*qia/pa) (pa: aa background frequencies) \n");
printf(" 1 = log2 Sum(tja*qia/pqa) (pqa = 1/2*(pa+ta) ) \n");
printf(" 2 = log2 Sum(tja*qia/ta) (ta: av. aa freqs in template) \n");
printf(" 3 = log2 Sum(tja*qia/qa) (qa: av. aa freqs in query) \n");
printf(" -corr [0,1] weight of term for pair correlations (def=%.2f) \n",par.corr);
printf(" -shift [-1,1] score offset (def=%-.3f) \n",par.shift);
printf(" -r repeat identification: multiple hits not treated as independent\n");
printf(" -ssm 0-2 0:no ss scoring [default=%i] \n",par.ssm);
printf(" 1:ss scoring after alignment \n");
printf(" 2:ss scoring during alignment \n");
printf(" -ssw [0,1] weight of ss score compared to column score (def=%-.2f) \n",par.ssw);
printf(" -ssa [0,1] ss confusion matrix = (1-ssa)*I + ssa*psipred-confusion-matrix [def=%-.2f)\n",par.ssa);
}
#endif
/**
* @brief general help menu, not accessible in Clustal-Omega
*/
#if 0
void
help_all()
{
help();
help_out();
help_hmm();
help_gap();
help_ali();
printf("\n");
printf("Default options can be specified in './.hhdefaults' or '~/.hhdefaults'\n");
}
#endif
/////////////////////////////////////////////////////////////////////////////
//// Processing input options from command line and .hhdefaults file
/////////////////////////////////////////////////////////////////////////////
/**
* @brief process arguments from commandline, not accessible from Clustal-Omega
*/
#if 0
void
ProcessArguments(int argc, char** argv)
{
//Processing command line input
for (int i=1; i<argc; i++)
{
if (v>=4) cout<<i<<" "<<argv[i]<<endl; //PRINT
if (!strcmp(argv[i],"-i"))
{
if (++i>=argc || argv[i][0]=='-')
{help(); cerr<<endl<<"Error in "<<program_name<<": no query file following -i\n"; throw 4;}
else strcpy(par.infile,argv[i]);
}
else if (!strcmp(argv[i],"-t"))
{
if (++i>=argc || argv[i][0]=='-')
{help(); cerr<<endl<<"Error in "<<program_name<<": no template file following -d\n"; throw 4;}
else strcpy(par.tfile,argv[i]); /* FS, ProcessArguments */
}
else if (!strcmp(argv[i],"-o"))
{
if (++i>=argc)
{help(); cerr<<endl<<"Error in "<<program_name<<": no filename following -o\n"; throw 4;}
else strcpy(par.outfile,argv[i]);
}
else if (!strcmp(argv[i],"-ofas"))
{
par.outformat=1;
if (++i>=argc || argv[i][0]=='-')
{help() ; cerr<<endl<<"Error in "<<program_name<<": no output file following -o\n"; throw 4;}
else strcpy(par.pairwisealisfile,argv[i]);
}
else if (!strcmp(argv[i],"-oa2m"))
{
par.outformat=2;
if (++i>=argc || argv[i][0]=='-')
{help() ; cerr<<endl<<"Error in "<<program_name<<": no output file following -o\n"; throw 4;}
else strcpy(par.pairwisealisfile,argv[i]);
}
else if (!strcmp(argv[i],"-oa3m"))
{
par.outformat=3;
if (++i>=argc || argv[i][0]=='-')
{help() ; cerr<<endl<<"Error in "<<program_name<<": no output file following -o\n"; throw 4;}
else strcpy(par.pairwisealisfile,argv[i]);
}
else if (!strcmp(argv[i],"-rank") && (i<argc-1)) par.hitrank=atoi(argv[++i]);
else if (!strcmp(argv[i],"-Oa3m"))
{
par.append=0;
if (++i>=argc || argv[i][0]=='-')
{help() ; cerr<<endl<<"Error in "<<program_name<<": no output file following -Oa3m\n"; throw 4;}
else strcpy(par.alnfile,argv[i]);
}
else if (!strcmp(argv[i],"-Aa3m"))
{
par.append=1;
if (++i>=argc || argv[i][0]=='-')
{help() ; cerr<<endl<<"Error in "<<program_name<<": no output file following -Aa3m\n"; throw 4;}
else strcpy(par.alnfile,argv[i]);
}
else if (!strcmp(argv[i],"-Ohhm"))
{
par.append=0;
if (++i>=argc || argv[i][0]=='-')
{help() ; cerr<<endl<<"Error in "<<program_name<<": no output file following -Ohhm\n"; throw 4;}
else strcpy(par.hhmfile,argv[i]);
}
else if (!strcmp(argv[i],"-Ahhm"))
{
par.append=1;
if (++i>=argc || argv[i][0]=='-')
{help() ; cerr<<endl<<"Error in "<<program_name<<": no output file following -Ahhm\n"; throw 4;}
else strcpy(par.hhmfile,argv[i]);
}
else if (!strcmp(argv[i],"-Opsi"))
{
par.append=0;
if (++i>=argc || argv[i][0]=='-')
{help() ; cerr<<endl<<"Error in "<<program_name<<": no output file following -Opsi\n"; throw 4;}
else strcpy(par.psifile,argv[i]);
}
else if (!strcmp(argv[i],"-Apsi"))
{
par.append=1;
if (++i>=argc || argv[i][0]=='-')
{help() ; cerr<<endl<<"Error in "<<program_name<<": no output file following -Apsi\n"; throw 4;}
else strcpy(par.psifile,argv[i]);
}
else if (!strcmp(argv[i],"-png"))
{
if (++i>=argc)
{help(); cerr<<endl<<"Error in "<<program_name<<": no filename following -png\n"; throw 4;}
else
{
pngfile = new(char[strlen(argv[i])+1]);
strcpy(pngfile,argv[i]);
}
}
else if (!strcmp(argv[i],"-Struc"))
{
if (++i>=argc || argv[i][0]=='-')
{help(); cerr<<endl<<"Error in "<<program_name<<": no query file following -Struc\n"; throw 4;}
else
{
strucfile = new(char[strlen(argv[i])+1]);
strcpy(strucfile,argv[i]);
}
}
else if (!strcmp(argv[i],"-atab") || !strcmp(argv[i],"-Aliout"))
{
if (++i>=argc || argv[i][0]=='-')
{help(); cerr<<endl<<"Error in "<<program_name<<": no query file following -Struc\n"; throw 4;}
else
{
alitabfile = new(char[strlen(argv[i])+1]);
strcpy(alitabfile,argv[i]);
}
}
else if (!strcmp(argv[i],"-tc"))
{
if (++i>=argc || argv[i][0]=='-')
{help() ; cerr<<endl<<"Error in "<<program_name<<": no output file following -Opsi\n"; throw 4;}
else
{
tcfile = new(char[strlen(argv[i])+1]);
strcpy(tcfile,argv[i]);
}
}
else if (!strcmp(argv[i],"-h")|| !strcmp(argv[i],"--help"))
{
if (++i>=argc) {help(); throw 0;}
if (!strcmp(argv[i],"out")) {help_out(); throw 0;}
if (!strcmp(argv[i],"hmm")) {help_hmm(); throw 0;}
if (!strcmp(argv[i],"gap")) {help_gap(); throw 0;}
if (!strcmp(argv[i],"ali")) {help_ali(); throw 0;}
if (!strcmp(argv[i],"all")) {help_all(); throw 0;}
else {help(); throw 0;}
}
else if (!strcmp(argv[i],"-excl"))
{
if (++i>=argc) {help(); throw 4;}
par.exclstr = new(char[strlen(argv[i])+1]);
strcpy(par.exclstr,argv[i]);
}
else if (!strcmp(argv[i],"-v") && (i<argc-1) && argv[i+1][0]!='-' ) v=atoi(argv[++i]);
else if (!strcmp(argv[i],"-v")) v=2;
else if (!strcmp(argv[i],"-v0")) v=0;
else if (!strcmp(argv[i],"-v1")) v=1;
else if (!strcmp(argv[i],"-v2")) v=2;
else if (!strcmp(argv[i],"-v3")) v=3;
else if (!strcmp(argv[i],"-v4")) v=4;
else if (!strcmp(argv[i],"-v5")) v=5;
else if (!strcmp(argv[i],"-P") && (i<argc-1)) pself=atof(argv[++i]);
else if (!strcmp(argv[i],"-p") && (i<argc-1)) par.p = atof(argv[++i]);
else if (!strcmp(argv[i],"-e") && (i<argc-1)) par.E = atof(argv[++i]);
else if (!strcmp(argv[i],"-E") && (i<argc-1)) par.E = atof(argv[++i]);
else if (!strcmp(argv[i],"-b") && (i<argc-1)) par.b = atoi(argv[++i]);
else if (!strcmp(argv[i],"-B") && (i<argc-1)) par.B = atoi(argv[++i]);
else if (!strcmp(argv[i],"-z") && (i<argc-1)) par.z = atoi(argv[++i]);
else if (!strcmp(argv[i],"-Z") && (i<argc-1)) par.Z = atoi(argv[++i]);
else if (!strncmp(argv[i],"-nocons",7)) par.showcons=0;
else if (!strncmp(argv[i],"-nopred",7)) par.showpred=0;
else if (!strncmp(argv[i],"-nodssp",7)) par.showdssp=0;
else if (!strncmp(argv[i],"-mark",7)) par.mark=1;
else if (!strcmp(argv[i],"-seq") && (i<argc-1)) par.nseqdis=atoi(argv[++i]);
else if (!strcmp(argv[i],"-aliw") && (i<argc-1)) par.aliwidth=atoi(argv[++i]);
else if (!strcmp(argv[i],"-id") && (i<argc-1)) par.max_seqid=atoi(argv[++i]);
else if (!strcmp(argv[i],"-tct") && (i<argc-1)) probmin_tc=atoi(argv[++i]);
else if (!strcmp(argv[i],"-dwin") && (i<argc-1)) dotW=atoi(argv[++i]);
else if (!strcmp(argv[i],"-dsca") && (i<argc-1)) dotscale=atoi(argv[++i]);
else if (!strcmp(argv[i],"-dthr") && (i<argc-1)) dotthr=atof(argv[++i]);
else if (!strcmp(argv[i],"-dali") && (i<argc-1))
{
dotali=1;
for (int index=0; index<256; index++) aliindices[index]=0;
while (i+1<argc && argv[i+1][0]!='-') // adds index to hash aliindices
{
i++;
if (strcmp(argv[i],"all")) aliindices[atoi(argv[i])]=1;
else dotali=2;
}
}
else if (!strcmp(argv[i],"-dmap"))
{
if (++i>=argc)
{help(); cerr<<endl<<"Error in "<<program_name<<": no filename following -o\n"; throw 4;}
else
{
dmapfile = new(char[strlen(argv[i])+1]);
strcpy(dmapfile,argv[i]);
}
}
else if (!strcmp(argv[i],"-dsat") && (i<argc-1)) dotsat=atof(argv[++i]);
else if (!strcmp(argv[i],"-qid") && (i<argc-1)) par.qid=atoi(argv[++i]);
else if (!strcmp(argv[i],"-qsc") && (i<argc-1)) par.qsc=atof(argv[++i]);
else if (!strcmp(argv[i],"-cov") && (i<argc-1)) par.coverage=atoi(argv[++i]);
else if (!strcmp(argv[i],"-diff") && (i<argc-1)) par.Ndiff=atoi(argv[++i]);
else if (!strcmp(argv[i],"-qscc") && (i<argc-1)) par.qsc_core=atof(argv[++i]);
else if (!strcmp(argv[i],"-csc") && (i<argc-1)) par.coresc=atof(argv[++i]);
else if (!strcmp(argv[i],"-Gonnet")) par.matrix=0;
else if (!strcmp(argv[i],"-HSDM")) par.matrix=1;
else if (!strcmp(argv[i],"-BLOSUM50")) par.matrix=2;
else if (!strcmp(argv[i],"-Blosum50")) par.matrix=2;
else if (!strcmp(argv[i],"-B50")) par.matrix=2;
else if (!strcmp(argv[i],"-BLOSUM62")) par.matrix=3;
else if (!strcmp(argv[i],"-Blosum62")) par.matrix=3;
else if (!strcmp(argv[i],"-B62")) par.matrix=3;
else if (!strcmp(argv[i],"-pcm") && (i<argc-1)) par.pcm=atoi(argv[++i]);
else if (!strcmp(argv[i],"-pca") && (i<argc-1)) par.pca=atof(argv[++i]);
else if (!strcmp(argv[i],"-pcb") && (i<argc-1)) par.pcb=atof(argv[++i]);
else if (!strcmp(argv[i],"-pcc") && (i<argc-1)) par.pcc=atof(argv[++i]);
else if (!strcmp(argv[i],"-pcw") && (i<argc-1)) par.pcw=atof(argv[++i]);
else if (!strcmp(argv[i],"-gapb") && (i<argc-1)) { par.gapb=atof(argv[++i]); if (par.gapb<=0.01) par.gapb=0.01;}
else if (!strcmp(argv[i],"-gapd") && (i<argc-1)) par.gapd=atof(argv[++i]);
else if (!strcmp(argv[i],"-gape") && (i<argc-1)) par.gape=atof(argv[++i]);
else if (!strcmp(argv[i],"-gapf") && (i<argc-1)) par.gapf=atof(argv[++i]);
else if (!strcmp(argv[i],"-gapg") && (i<argc-1)) par.gapg=atof(argv[++i]);
else if (!strcmp(argv[i],"-gaph") && (i<argc-1)) par.gaph=atof(argv[++i]);
else if (!strcmp(argv[i],"-gapi") && (i<argc-1)) par.gapi=atof(argv[++i]);
else if (!strcmp(argv[i],"-egq") && (i<argc-1)) par.egq=atof(argv[++i]);
else if (!strcmp(argv[i],"-egt") && (i<argc-1)) par.egt=atof(argv[++i]);
else if (!strcmp(argv[i],"-ssgap")) par.ssgap=1;
else if (!strcmp(argv[i],"-ssgapd") && (i<argc-1)) par.ssgapd=atof(argv[++i]);
else if (!strcmp(argv[i],"-ssgape") && (i<argc-1)) par.ssgape=atof(argv[++i]);
else if (!strcmp(argv[i],"-ssgapi") && (i<argc-1)) par.ssgapi=atoi(argv[++i]);
else if (!strcmp(argv[i],"-ssm") && (i<argc-1)) par.ssm=atoi(argv[++i]);
else if (!strcmp(argv[i],"-ssw") && (i<argc-1)) par.ssw=atof(argv[++i]);
else if (!strcmp(argv[i],"-ssa") && (i<argc-1)) par.ssa=atof(argv[++i]);
else if (!strncmp(argv[i],"-glo",3)) {par.loc=0; if (par.mact>0.3 && par.mact<0.301) {par.mact=0;} }
else if (!strncmp(argv[i],"-loc",3)) par.loc=1;
else if (!strncmp(argv[i],"-alt",4) && (i<argc-1)) par.altali=atoi(argv[++i]);
else if (!strcmp(argv[i],"-map") || !strcmp(argv[i],"-MAP")) par.forward=2;
else if (!strcmp(argv[i],"-mac") || !strcmp(argv[i],"-MAC")) par.forward=2;
else if (!strcmp(argv[i],"-vit")) par.forward=0;
else if (!strcmp(argv[i],"-sto") && (i<argc-1)) {Nstochali=atoi(argv[++i]); par.forward=1;}
else if (!strcmp(argv[i],"-r")) par.repmode=1;
else if (!strcmp(argv[i],"-M") && (i<argc-1))
if (!strcmp(argv[++i],"a2m") || !strcmp(argv[i],"a3m")) par.M=1;
else if(!strcmp(argv[i],"first")) par.M=3;
else if (argv[i][0]>='0' && argv[i][0]<='9') {par.Mgaps=atoi(argv[i]); par.M=2;}
else cerr<<endl<<"WARNING: Ignoring unknown argument: -M "<<argv[i]<<"\n";
else if (!strcmp(argv[i],"-shift") && (i<argc-1)) par.shift=atof(argv[++i]);
else if (!strcmp(argv[i],"-mact") && (i<argc-1)) {par.mact=atof(argv[++i]); par.forward=2;}
else if (!strcmp(argv[i],"-wstruc") && (i<argc-1)) par.wstruc=atof(argv[++i]);
else if (!strcmp(argv[i],"-opt") && (i<argc-1)) par.opt=atoi(argv[++i]);
else if (!strcmp(argv[i],"-sc") && (i<argc-1)) par.columnscore=atoi(argv[++i]);
else if (!strcmp(argv[i],"-corr") && (i<argc-1)) par.corr=atof(argv[++i]);
else if (!strcmp(argv[i],"-def")) par.readdefaultsfile=1;
else if (!strcmp(argv[i],"-ovlp") && (i<argc-1)) par.min_overlap=atoi(argv[++i]);
else if (!strcmp(argv[i],"-tags")) par.notags=0;
else if (!strcmp(argv[i],"-notags")) par.notags=1;
else cerr<<endl<<"WARNING: Ignoring unknown option "<<argv[i]<<" ...\n";
if (v>=4) cout<<i<<" "<<argv[i]<<endl; //PRINT
} // end of for-loop for command line input
}
#endif
/////////////////////////////////////////////////////////////////////////////
//// MAIN PROGRAM
/////////////////////////////////////////////////////////////////////////////
/**
*
* hhalign()
*
* @param[in,out] ppcFirstProf
* first profile to be aligned
* @param[in] iFirstCnt
* number of sequences in 1st profile
* @param[in,out] ppcSecndProf
* second profile to be aligned
* @param[in] iSecndCnt
* number of sequences in 2nd profile
* @param[out] dScore_p
* score of alignment
* @param[in] prHMM
* HMM info of external HMM (background)
* @param[in] pcPrealigned1
* (gapped) 1st sequence aligned to background HMM
* @param[in] pcRepresent1
* (gapped) sequence representing background HMM aligned to 1st sequence
* @param[in] pcPrealigned2
* (gapped) 2nd sequence aligned to background HMM
* @param[in] pcRepresent2
* (gapped) sequence representing background HMM aligned to 2nd sequence
* @param[in] rHhalignPara,
* various parameters passed down from commandline
* e.g., iMaxRamMB
* @param[out] rHHscores
* qualify goodness of alignment
*
* iFlag,zcAux,zcError are debugging arguments
*
* @return Non-zero on error
*/
extern "C" int
hhalign(char **ppcFirstProf, int iFirstCnt, double *pdWeightsL,
char **ppcSecndProf, int iSecndCnt, double *pdWeightsR,
double *dScore_p, hmm_light *prHMM,
char *pcPrealigned1, char *pcRepresent1,
char *pcPrealigned2, char *pcRepresent2,
hhalign_para rHhalignPara, hhalign_scores *rHHscores,
int iFlag, int iVerbosity,
char zcAux[], char zcError[]) {
v = 3;
#ifdef CLUSTALO
int iRetVal = RETURN_OK;
iAux_GLOBAL = iFlag;
#ifndef CLUSTALO_NOFILE
int argc = 0;
char **argv = NULL;
argv = (char **)malloc(argc*sizeof(char *));
for (int i = 0; i < argc; i++){
argv[i] = (char *)malloc(100);
}
strcpy(argv[0], "./hhalign");
strcpy(argv[1], "-t");
strcpy(argv[2], "hhalign.C");
strcpy(argv[3], "-i");
strcpy(argv[4], "hhalign.C");
strcpy(argv[5], "-ofas");
strcpy(argv[6], "out");
#endif
#endif
/*char* argv_conf[MAXOPT];*/ /* Input arguments from .hhdefaults file
(first=1: argv_conf[0] is not used) */
/*int argc_conf;*/ // Number of arguments in argv_conf
/*char inext[IDLEN]="";*/ // Extension of query input file (hhm or a3m)
/*char text[IDLEN]="";*/ // Extension of template input file (hhm or a3m)
/*int** ali=NULL;*/ // ali[i][j]=1 if (i,j) is part of an alignment
/*int** alisto=NULL;*/ // ali[i][j]=1 if (i,j) is part of an alignment
int Nali; /* number of normally backtraced alignments
in dot plot */
SetDefaults();
strcpy(par.tfile,""); /* FS, Initialise Argument */
strcpy(par.alnfile,"");
par.p=0.0 ; /* minimum threshold for inclusion in hit list
and alignment listing */
par.E=1e6; /* maximum threshold for inclusion in hit list
and alignment listing */
par.b=1; // min number of alignments
par.B=100; // max number of alignments
par.z=1; // min number of lines in hit list
par.Z=100; // max number of lines in hit list
par.append=0; /* append alignment to output file
with -a option */
par.altali=1; /* find only ONE (possibly overlapping)
subalignment */
par.hitrank=0; /* rank of hit to be printed as a3m alignment
(default=0) */
par.outformat=3; // default output format for alignment is a3m
hit.self=0; // no self-alignment
par.forward=2; /* 0: Viterbi algorithm;
1: Viterbi+stochastic sampling;
2:Maximum Accuracy (MAC) algorithm */
// Make command line input globally available
#ifndef CLUSTALO_NOFILE
par.argv=argv;
par.argc=argc;
RemovePathAndExtension(program_name,argv[0]);
#endif
#ifndef CLUSTALO_NOFILE
/* Enable changing verbose mode before defaults file
and command line are processed */
for (int i=1; i<argc; i++)
{
if (!strcmp(argv[i],"-def")) par.readdefaultsfile=1;
else if (argc>1 && !strcmp(argv[i],"-v0")) v=0;
else if (argc>1 && !strcmp(argv[i],"-v1")) v=1;
else if (argc>2 && !strcmp(argv[i],"-v")) v=atoi(argv[i+1]);
}
// Read .hhdefaults file?
if (par.readdefaultsfile)
{
// Process default otpions from .hhconfig file
ReadDefaultsFile(argc_conf,argv_conf);
ProcessArguments(argc_conf,argv_conf);
}
#endif
/* Process command line options
(they override defaults from .hhdefaults file) */
#ifndef CLUSTALO_NOFILE
ProcessArguments(argc,argv);
#endif
#ifdef CLUSTALO
int iAuxLen1 = strlen(ppcFirstProf[0]);
int iAuxLen2 = strlen(ppcSecndProf[0]);
if ( (0 == iAuxLen1) || (0 == iAuxLen2) ){ /* problem with empty profiles, FS, r249 -> r250 */
sprintf(zcError, "%s:%s:%d: strlen(prof1)=%d, strlen(prof2)=%d -- Nothing to align!\n",
__FUNCTION__, __FILE__, __LINE__, iAuxLen1, iAuxLen2);
iRetVal = RETURN_UNKNOWN;
/* Note: at this stage cannot do 'goto this_is_the_end;'
because would cross initialisation of several variables */
return iRetVal;
}
par.maxResLen = iAuxLen1 > iAuxLen2 ? iAuxLen1 : iAuxLen2;
const int ciGoodMeasureSeq = 10;
par.maxResLen += ciGoodMeasureSeq;
par.maxColCnt = iAuxLen1 + iAuxLen2 + ciGoodMeasureSeq;
//par.max_seqid=iFirstCnt+iSecndCnt+3; /* -id */
par.max_seqid=DEFAULT_FILTER; /* -id */
par.loc=0; par.mact=0; /* -glob */
par.nseqdis=iFirstCnt+iSecndCnt; /* -seq */
par.showcons=0; /* -nocons */
par.showdssp=0; /* -nodssp */
par.Mgaps=100; /* -M */
par.M=2; /* -M */
par.pdWg1=pdWeightsL; /* tree wg */
par.pdWg2=pdWeightsR; /* tree wg */
v = 0; /* -v0 */
/* NOTE: *qali declared globally but only created here,
pass in number of sequences to get rid of statically
defined MAXSEQ (FS)
*/
Alignment qali(iFirstCnt+iSecndCnt);
HMM q(iFirstCnt+iSecndCnt);
HMM t(iFirstCnt+iSecndCnt);
//initialize
static char const empty[] = "";
strcpy(q.file, empty);
strcpy(t.file, empty);
strcpy(t.sfam, empty);
strcpy(q.sfam, empty);
strcpy(q.fold, empty);
strcpy(t.fold, empty);
strcpy(t.cl, empty);
strcpy(q.cl, empty);
#endif
#ifndef CLUSTALO_NOFILE
// Check command line input and default values
if (!*par.infile)
{help(); cerr<<endl<<"Error in "<<program_name<<": no query alignment file given (-i file)\n"; throw 4;}
if (par.forward==2 && par.loc==0)
{
if (par.mact<0.301 || par.mact>0.300)
if (v>=1) fprintf(stderr,"REMARK: in -mac -global mode -mact is forced to 0\n");
par.mact=0;
// par.loc=1; // global forward-backward algorithm seems to work fine! use it in place of local version.
}
// Get rootname (no directory path, no extension) and extension of infile
RemoveExtension(q.file,par.infile);
RemoveExtension(t.file,par.tfile); /* FS, NOFILE2 (commented out) */
Extension(inext,par.infile);
Extension(text,par.tfile); /*FS, NOFILE2 (commented out) */
// Check option compatibilities
if (par.nseqdis>MAXSEQDIS-3-par.showcons) par.nseqdis=MAXSEQDIS-3-par.showcons; //3 reserved for secondary structure
if (par.aliwidth<20) par.aliwidth=20;
if (par.pca<0.001) par.pca=0.001; // to avoid log(0)
if (par.b>par.B) par.B=par.b;
if (par.z>par.Z) par.Z=par.z;
if (par.hitrank>0) par.altali=0;
// Input parameters
if (v>=3)
{
cout<<"query file : "<<par.infile<<"\n";
cout<<"template file: "<<par.tfile<<"\n";/*FS, NOFILE2 (commented out) */
cout<<"Output file: "<<par.outfile<<"\n";
cout<<"Alignment file: "<<par.alnfile<<"\n";
}
#endif /* NOFILE2 */
par.matrix = rHhalignPara.substitutionMatrix;
// Set (global variable) substitution matrix and derived matrices
// DD: new experimental matrices and params for nucleotides
if(rHhalignPara.bIsDna)
{
nucleomode = true;
SetDnaDefaults();
SetDnaSubstitutionMatrix();
}
else if(rHhalignPara.bIsRna)
{
nucleomode = true;
SetRnaDefaults();
SetRnaSubstitutionMatrix();
}
else {
SetSubstitutionMatrix();
}
// Set secondary structure substitution matrix
SetSecStrucSubstitutionMatrix();
/* moved Viterbi switch from after RnP() to here,
switch after RnP() ineffectual as RnP decides log/lin of transition,
however log/lin of transitions depends on MAC/Viterbi,
FS, r228 -> r229 */
int qL, tL;
if (iFirstCnt > 0) {
qL = strlen(ppcFirstProf[0]);
}
else {
qL = prHMM->L;
}
if (iSecndCnt > 0) {
tL = strlen(ppcSecndProf[0]);
}
else {
tL = prHMM->L;
}
// const float MEMSPACE_DYNPROG = 512*1024*1024;
/* determine amount of memory available for MAC on command-line; FS, r240 -> r241 */
const float MEMSPACE_DYNPROG = (double)1024*1024*rHhalignPara.iMacRamMB;
// longest allowable length of database HMM
int Lmaxmem=(int)((float)MEMSPACE_DYNPROG/qL/6/8);
if (par.forward==2 && tL+2>=Lmaxmem) {
if (v>=1)
cerr<<"WARNING: Not sufficient memory to realign with MAC algorithm. Using Viterbi algorithm."<<endl;
par.forward=0;
/* use different 'fudge' parameters for Viterbi, FS, r228 -> r229 */
par.pca = par.pcaV;
par.pcb = par.pcbV;
par.pcc = par.pccV;
par.pcw = par.pcwV;
par.gapb = par.gapbV;
par.gapd = par.gapdV;
par.gape = par.gapeV;
par.gapf = par.gapfV;
par.gapg = par.gapgV;
par.gaph = par.gaphV;
par.gapi = par.gapiV;
}
|
| dafeef0b |
// Read input file (HMM, HHM, or alignment format), and add pseudocounts etc.
q.cQT = 'q';
if (OK != ReadAndPrepare(INTERN_ALN_2_HMM,
ppcFirstProf, iFirstCnt, prHMM,
pcPrealigned1, pcRepresent1, pdWeightsL,
(char*)(""), q, &qali)) {
sprintf(zcError, "%s:%s:%d: Problem Reading/Preparing q-profile (len=%d)\n",
__FUNCTION__, __FILE__, __LINE__, qL);
iRetVal = RETURN_FROM_RNP;
goto this_is_the_end;
}
// Set query columns in His-tags etc to Null model distribution
if (par.notags) q.NeutralizeTags();
// Do self-comparison?
if (0 /* !*par.tfile // FS, 2010-03-10 */)
{
// Deep-copy q into t
t = q;
// Find overlapping alternative alignments
hit.self=1;
}
// Read template alignment/HMM t and add pseudocounts
else
{
char infile[] = "";
/* Read input file (HMM, HHM, or alignment format),
and add pseudocounts etc. */
t.cQT = 't';
if (OK != ReadAndPrepare(INTERN_ALN_2_HMM,
ppcSecndProf, iSecndCnt, prHMM,
pcPrealigned2, pcRepresent2, pdWeightsR,
infile, t)) {
sprintf(zcError, "%s:%s:%d: Problem Reading/Preparing t-profile (len=%d)\n",
__FUNCTION__, __FILE__, __LINE__, tL);
iRetVal = RETURN_FROM_RNP;
goto this_is_the_end;
}
}
// Factor Null model into HMM t
t.IncludeNullModelInHMM(q,t);
/* alignment will fail if one profile does not contain useful characters, FS, r259 -> r260 */
if ( (q.L <= 0) || (t.L <= 0) ){
sprintf(zcError, "%s:%s:%d: Problem Reading/Preparing profiles (len(q)=%d/len(t)=%d)\n",
__FUNCTION__, __FILE__, __LINE__, q.L, t.L);
iRetVal = RETURN_FROM_RNP;
goto this_is_the_end;
}
/* switch at this stage is ineffectual as log/lin already decided in RnP().
FS, r228 -> r229 */
/*const float MEMSPACE_DYNPROG = 512*1024*1024;
// longest allowable length of database HMM
int Lmaxmem=(int)((float)MEMSPACE_DYNPROG/q.L/6/8);
if (par.forward==2 && t.L+2>=Lmaxmem)
{
if (v>=1)
cerr<<"WARNING: Not sufficient memory to realign with MAC algorithm. Using Viterbi algorithm."<<endl;
par.forward=0;
}*/
// Allocate memory for dynamic programming matrix
hit.AllocateBacktraceMatrix(q.L+2,t.L+2); // ...with a separate dynamic programming matrix (memory!!)
if (par.forward>=1 || Nstochali)
hit.AllocateForwardMatrix(q.L+2,t.L+2);
if (par.forward==2)
hit.AllocateBackwardMatrix(q.L+2,t.L+2);
#ifndef CLUSTALO_NOFILE
// Read structure file for Forward() function?
if (strucfile && par.wstruc>0)
{
float PMIN=1E-20;
Pstruc = new(float*[q.L+2]);
for (int i=0; i<q.L+2; i++) Pstruc[i] = new(float[t.L+2]);
Sstruc = new(float*[q.L+2]);
for (int i=0; i<q.L+2; i++) Sstruc[i] = new(float[t.L+2]);
FILE* strucf=NULL;
if (strcmp(strucfile,"stdin"))
{
strucf = fopen(strucfile, "r");
if (!strucf) OpenFileError(strucfile);
}
else
{
strucf = stdin;
if (v>=2) printf("Reading structure matrix from standard input ... (for UNIX use ^D for 'end-of-file')\n");
}
for (int i=1; i<=q.L; i++)
{
for (int j=1; j<=t.L; j++)
{
float f;
if (fscanf(strucf,"%f",&f) <=0 )
{
fprintf(stderr,"Error: too few numbers in file %s while reading line %i, column %i\n",strucfile,i,j);
throw 1;
}
if (par.wstruc==1)
Pstruc[i][j]=fmax(f,PMIN);
else
Pstruc[i][j]=fmax(pow(f,par.wstruc),PMIN);
// printf("%10.2E ",f);
Sstruc[i][j] = par.wstruc * log2(f);
}
// printf("\n");
}
fclose(strucf);
} /* (strucfile && par.wstruc>0) */
#endif
/* Do (self-)comparison, store results if score>SMIN,
and try next best alignment */
/* FIXME very ambigous and possibly faulty if-else */
if (v>=2)
{
if (par.forward==2) {
printf("Using maximum accuracy (MAC) alignment algorithm ...\n");
}
else if (par.forward==0) {
printf("Using Viterbi algorithm ...\n");
}
else if (par.forward==1) {
printf("Using stochastic sampling algorithm ...\n");
}
else {
printf("\nWhat alignment algorithm are we using??\n");
}
}
for (hit.irep=1; hit.irep<=imax(par.hitrank,par.altali); hit.irep++)
{
if (par.forward==0)
{
// generate Viterbi alignment
hit.Viterbi(q,t,Sstruc);
hit.Backtrace(q,t);
}
else if (par.forward==1)
{
// generate a single stochastically sampled alignment
hit.Forward(q,t,Pstruc);
srand( time(NULL) ); // initialize random generator
hit.StochasticBacktrace(q,t);
hitlist.Push(hit); /* insert hit at beginning of list
(last repeats first!) */
(hit.irep)++;
break;
}
else if (par.forward==2)
{
// generate forward alignment
if (OK != hit.Forward(q,t,Pstruc)){
fprintf(stderr, "%s:%s:%d: cannot complete hit.Forward\n",
__FUNCTION__, __FILE__, __LINE__);
iRetVal = RETURN_FROM_MAC; /* spot double overflow in Forward(). FS, r241 -> r243 */
goto this_is_the_end;
}
if (OK != hit.Backward(q,t)){
fprintf(stderr, "%s:%s:%d: cannot complete hit.backward\n",
__FUNCTION__, __FILE__, __LINE__);
iRetVal = RETURN_FROM_MAC; /* spot double overflow in hit.Backward(). FS, r241 -> r243 */
goto this_is_the_end;
}
hit.MACAlignment(q,t);
if ((isnan(hit.score)) || (isnan(hit.Pforward))){
printf("nan after MAC\n");
}
hit.BacktraceMAC(q,t);
if ((isnan(hit.score)) || (isnan(hit.Pforward))){
printf("nan after backtrace\n");
}
} /* use MAC algorithm */
// printf ("%-12.12s %-12.12s irep=%-2i score=%6.2f hit.Pvalt=%.2g\n",hit.name,hit.fam,hit.irep,hit.score,hit.Pvalt);
*dScore_p = hit.score;
if (hit.irep<=par.hitrank || hit.score>SMIN || (hit.Pvalt<pself && hit.score>0 ))
hitlist.Push(hit); // insert hit at beginning of list (last repeats first!) and do next alignment
else
{
if (hit.irep==1) hitlist.Push(hit); // first hit will be inserted into hitlist anyway, even if not significant
hit = hitlist.ReadLast(); // last alignment was not significant => read last (significant) hit from list
break;
/* FIXME: memory leak during normal alignment: both push'es above are not freed:
* valgrind --leak-check=full --show-reachable=yes ./src/clustalo -i ~/void/protein.fa -o /dev/null -v
==9506== 1,456 bytes in 1 blocks are still reachable in loss record 4 of 5
==9506== at 0x4C2726C: operator new(unsigned long) (vg_replace_malloc.c:230)
==9506== by 0x4618C5: List<Hit>::Push(Hit) (list-C.h:134)
==9506== by 0x45E87A: hhalign (hhalign.cpp:914)
==9506== by 0x413F8C: HhalignWrapper (hhalign_wrapper.c:405)
==9506== by 0x41A7B5: MyMain (mymain.c:676)
==9506== by 0x4031A6: main (main.cpp:37)
==9506==
==9506==
==9506== 4,442 (4,368 direct, 74 indirect) bytes in 3 blocks are definitely lost in loss record 5 of 5
==9506== at 0x4C2726C: operator new(unsigned long) (vg_replace_malloc.c:230)
==9506== by 0x4618C5: List<Hit>::Push(Hit) (list-C.h:134)
==9506== by 0x45E7C0: hhalign (hhalign.cpp:911)
==9506== by 0x413F8C: HhalignWrapper (hhalign_wrapper.c:405)
==9506== by 0x41A7B5: MyMain (mymain.c:676)
==9506== by 0x4031A6: main (main.cpp:37)
*/
}
} /* 1 <= hit.irep <= imax(par.hitrank,par.altali) */
Nali = hit.irep;
#ifndef CLUSTALO_NOFILE
// Write posterior probability matrix as TCoffee library file
if (tcfile)
{
if (v>=2) printf("Writing TCoffee library file to %s\n",tcfile);
int i,j;
FILE* tcf=NULL;
if (strcmp(tcfile,"stdout")) tcf = fopen(tcfile, "w"); else tcf = stdout;
if (!tcf) OpenFileError(tcfile);
fprintf(tcf,"! TC_LIB_FORMAT_01\n");
fprintf(tcf,"%i\n",2); // two sequences in library file
fprintf(tcf,"%s %i %s\n",q.name,q.L,q.seq[q.nfirst]+1);
fprintf(tcf,"%s %i %s\n",hit.name,hit.L,hit.seq[hit.nfirst]+1);
fprintf(tcf,"#1 2\n");
for (i=1; i<=q.L; i++) // print all pairs (i,j) with probability above PROBTCMIN
for (j=1; j<=t.L; j++)
if (hit.B_MM[i][j]>probmin_tc)
fprintf(tcf,"%5i %5i %5i\n",i,j,iround(100.0*hit.B_MM[i][j]));
for (int step=hit.nsteps; step>=1; step--) // print all pairs on MAC alignment which were not yet printed
{
i=hit.i[step]; j=hit.j[step];
// printf("%5i %5i %5i %i\n",i,j,iround(100.0*hit.B_MM[i][j]),hit.states[step]);
if (hit.states[step]>=MM && hit.B_MM[i][j]<=probmin_tc)
fprintf(tcf,"%5i %5i %5i\n",i,j,iround(100.0*hit.B_MM[i][j]));
}
fprintf(tcf,"! SEQ_1_TO_N\n");
fclose(tcf);
// for (i=1; i<=q.L; i++)
// {
// double sum=0.0;
// for (j=1; j<=t.L; j++) sum+=hit.B_MM[i][j];
// printf("i=%-3i sum=%7.4f\n",i,sum);
// }
// printf("\n");
} /* if (tcfile) */
// Write last alignment into alitabfile
if (alitabfile)
{
FILE* alitabf=NULL;
if (strcmp(alitabfile,"stdout")) alitabf = fopen(alitabfile, "w"); else alitabf = stdout;
if (!alitabf) OpenFileError(alitabfile);
if (par.forward==2)
{
fprintf(alitabf," i j score SS probab\n");
for (int step=hit.nsteps; step>=1; step--)
if (hit.states[step]>=MM)
fprintf(alitabf,"%5i %5i %6.2f %6.2f %7.4f\n",hit.i[step],hit.j[step],hit.S[step],hit.S_ss[step],hit.P_posterior[step]);
}
else
{
fprintf(alitabf," i j score SS\n");
for (int step=hit.nsteps; step>=1; step--)
if (hit.states[step]>=MM)
fprintf(alitabf,"%5i %5i %6.2f %6.2f\n",hit.i[step],hit.j[step],hit.S[step],hit.S_ss[step]);
}
fclose(alitabf);
} /* if (alitabfile) */
#endif
// Do Stochastic backtracing?
if (par.forward==1)
for (int i=1; i<Nstochali; i++)
{
hit.StochasticBacktrace(q,t);
hitlist.Push(hit); //insert hit at beginning of list (last repeats first!)
(hit.irep)++;
}
else // Set P-value, E-value and probability
{
if (q.mu) hitlist.GetPvalsFromCalibration(q);
else if (t.mu) hitlist.GetPvalsFromCalibration(t);
}
// Print FASTA or A2M alignments?
#ifndef CLUSTALO_NOFILE
if (*par.pairwisealisfile)
#endif
{
if (v>=2) {
cout<<"Printing alignments in " <<
(par.outformat==1? "FASTA" : par.outformat==2?"A2M" :"A3M") <<
" format to "<<par.pairwisealisfile<<"\n";
}
int iPrAliRtn = hitlist.PrintAlignments(
#ifdef CLUSTALO
ppcFirstProf, ppcSecndProf, zcAux, zcError,
#endif
q, par.pairwisealisfile, par.outformat);
if ( (OK != iPrAliRtn) ){
sprintf(zcAux, "%s:%s:%d: Could not print alignments\n",
__FUNCTION__, __FILE__, __LINE__);
strcat(zcError, zcAux);
iRetVal = RETURN_FROM_PRINT_ALI; /* this is where mis-alignment was originally spotted,
hope to trap it now earlier. FS, r241 -> r243 */
goto this_is_the_end;
}
} /* if (*par.pairwisealisfile) */
#ifndef CLUSTALO_NOFILE
// Print hit list and alignments
if (*par.outfile)
{
hitlist.PrintHitList(q, par.outfile);
hitlist.PrintAlignments(
#ifdef CLUSTALO
ppcFirstProf, ppcSecndProf, zcAux, zcError,
#endif
q, par.outfile);
if (v>=2) {
WriteToScreen(par.outfile,1000); //write only hit list to screen
}
}
#endif
///////////////////////////////////////////////////////////////////////
#ifndef CLUSTALO_NOFILE
// Show results for hit with rank par.hitrank
if (par.hitrank==0) hit=hitlist.Read(1); else hit=hitlist.Read(par.hitrank);
// Generate output alignment or HMM file?
if (*par.alnfile || *par.psifile || *par.hhmfile)
{
if (par.append==0)
{
if (v>=2 && *par.alnfile) printf("Merging template to query alignment and writing resulting alignment in A3M format to %s...\n",par.alnfile);
if (v>=2 && *par.psifile) printf("Merging template to query alignment and writing resulting alignment in PSI format to %s...\n",par.psifile);
}
else
{
if (v>=2 && *par.alnfile) printf("Merging template to query alignment and appending template alignment in A3M format to %s...\n",par.alnfile);
if (v>=2 && *par.psifile) printf("Merging template to query alignment and appending template alignment in PSI format to %s...\n",par.psifile);
}
// Read query alignment into Qali
Alignment Qali; // output A3M generated by merging A3M alignments for significant hits to the query alignment
char qa3mfile[NAMELEN];
RemoveExtension(qa3mfile,par.infile); // directory??
strcat(qa3mfile,".a3m");
FILE* qa3mf=fopen(qa3mfile,"r");
if (!qa3mf) OpenFileError(qa3mfile);
Qali.Read(qa3mf,qa3mfile);
fclose(qa3mf);
// Align query with template in master-slave mode
Qali.MergeMasterSlave(hit,par.tfile); /*FS, NOFILE2 (commented out) */
// Write output A3M alignment?
if (*par.alnfile) {
Qali.WriteToFile(par.alnfile,"a3m");
}
if (*par.psifile)
{
/* Convert ASCII to int (0-20),throw out all insert states,
record their number in I[k][i] */
Qali.Compress("merged A3M file");
// Write output PSI-BLAST-formatted alignment?
Qali.WriteToFile(par.psifile,"psi");
}
} /* if (*par.alnfile || *par.psifile || *par.hhmfile) */
#endif /* NOFILE2 */
//////////////////////////////////////////////////////////////////////////
// double log2Pvalue;
// if (par.ssm && (par.ssm1 || par.ssm2))
// {
// log2Pvalue=hit.logPval/0.693147181+0.45*(4.0*par.ssw/0.15-hit.score_ss);
// if (v>=2)
// printf("Aligned %s with %s:\nApproximate P-value INCLUDING SS SCORE = %7.2g\n",q.name,t.name,pow(2.0,log2Pvalue));
// } else {
// if (v>=2)
// printf("Aligned %s with %s:\nApproximate P-value (without SS score) = %7.2g\n",q.name,t.name,hit.Pval);
// }
if (v>=2)
{
if (par.hitrank==0)
printf("Aligned %s with %s: Score = %-7.2f P-value = %-7.2g\n",
q.name,t.name,hit.score,hit.Pval);
else
printf("Aligned %s with %s (rank %i): Score = %-7.2f P-value = %-7.2g\n",
q.name,t.name,par.hitrank,hit.score,hit.Pval);
}
rHHscores->hhScore = hit.score;
rHHscores->forwardProb = hit.Pforward;
rHHscores->sumPP = hit.sum_of_probs;
/* next few lines commented out as they caused segfaults in RNA mode */
/* rHHscores->PP = (double *)malloc((hit.L+GOOD_MEASURE) * sizeof(double));*/
rHHscores->L = hit.L;
/* for (int i = 0; i < hit.L; i++){
cout << "rHHscores->PP[i]" << rHHscores->PP[i] << endl;
cout << "hit.P_posterior[i+1]" << hit.P_posterior[i+1] << endl;
rHHscores->PP[i] = hit.P_posterior[i+1];
} */
this_is_the_end:
// Delete memory for dynamic programming matrix
hit.DeleteBacktraceMatrix(q.L+2);
if (par.forward>=1 || Nstochali)
hit.DeleteForwardMatrix(q.L+2);
if (par.forward==2)
hit.DeleteBackwardMatrix(q.L+2);
/* if (Pstruc) {
for (int i=0; i<q.L+2; i++) delete[](Pstruc[i]); delete[](Pstruc);}
*/
// Delete content of hits in hitlist
hitlist.Reset();
while (!hitlist.End())
hitlist.ReadNext().Delete(); // Delete content of hit object
if (strucfile && par.wstruc>0)
{
for (int i=0; i<q.L+2; i++){
delete[] Pstruc[i]; Pstruc[i] = NULL;
}
delete[] Pstruc; Pstruc = NULL;
for (int i=0; i<q.L+2; i++){
delete[] Sstruc[i]; Sstruc[i] = NULL;
}
delete[] Sstruc; Sstruc = NULL;
delete[] strucfile; strucfile = NULL;
}
if (pngfile){
delete[] pngfile; pngfile = NULL;
}
if (alitabfile){
delete[] alitabfile; alitabfile = NULL;
}
if (tcfile){
delete[] tcfile; tcfile = NULL;
}
if (par.exclstr){
delete[] par.exclstr; par.exclstr = NULL;
}
#ifndef CLUSTALO_NOFILE
// Print 'Done!'
FILE* outf=NULL;
if (!strcmp(par.outfile,"stdout")) printf("Done!\n");
else
{
if (*par.outfile)
{
outf=fopen(par.outfile,"a"); //open for append
fprintf(outf,"Done!\n");
fclose(outf);
}
if (v>=2) printf("Done\n");
}
#endif
//qali.ClobberGlobal();
hit.ClobberGlobal();
if (iFirstCnt > 0){
q.ClobberGlobal();
}
if (iSecndCnt > 0){
t.ClobberGlobal();
}
hitlist.ClobberGlobal();
return iRetVal;
} /* this is the end of hhalign() //end main */
//////////////////////////////////////////////////////////////////////////////
// END OF MAIN
//////////////////////////////////////////////////////////////////////////////
/*
* EOF hhalign.C
*/
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