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CHardklor.cpp
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/*
Copyright 2007-2016, Michael R. Hoopmann, Institute for Systems Biology
Michael J. MacCoss, University of Washington
Licensed under the Apache License, Version 2.0 (the "License");
you may not use this file except in compliance with the License.
You may obtain a copy of the License at
http://www.apache.org/licenses/LICENSE-2.0
Unless required by applicable law or agreed to in writing, software
distributed under the License is distributed on an "AS IS" BASIS,
WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
See the License for the specific language governing permissions and
limitations under the License.
*/
/*
Hardklör - Thanks to Aaron Klammer (Klezmer) and
Greg Finney for the name suggestions.
This program scans through high resolution mass spectra,
predicts the monoisotopic mass and charge state of any potential
peptides (or proteins), generates predicted isotope distributions
of averagine and modified averagine molecules matching the mass
of each distribution, then correlates the various combinations of each
distribution with the spectrum data to find a best match.
This application was first designed to identify chlorinated peptides,
hence the name Hardklör. Due to the distinguishing characteristics of
a chlorinated distribution, this application makes it possible to predict
if the observed distribution is in fact chlorinated. The application
has since been extended to differentiate any measurable atomic or
enrichment modification.
The application utilizes an object model, so components may
be used in other applications. Furthermore, the design was made
to be extended, or possibly embedded in other software.
Version 1.0 is the first public release.
*/
#include "CHardklor.h"
#include "CAveragine.h"
#include "CMercury8.h"
#include "CSpecAnalyze.h"
#include "Smooth.h"
#include <iomanip>
using namespace std;
using namespace MSToolkit;
SSObject::SSObject(){
pepVar = new vector<sInt>;
corr=0;
}
SSObject::SSObject(const SSObject& c){
corr = c.corr;
pepVar = new vector<sInt>;
for(unsigned int i=0;i<c.pepVar->size();i++) pepVar->push_back(c.pepVar->at(i));
}
SSObject::~SSObject(){
delete pepVar;
}
SSObject& SSObject::operator=(const SSObject& c){
if (this != &c) {
corr = c.corr;
delete pepVar;
pepVar = new vector<sInt>;
for(unsigned int i=0;i<c.pepVar->size();i++) pepVar->push_back(c.pepVar->at(i));
}
return *this;
}
void SSObject::addVar(int a, int b){
sInt s;
s.iLower = a;
s.iUpper = b;
pepVar->push_back(s);
}
void SSObject::clear(){
delete pepVar;
pepVar = new vector<sInt>;
corr = 0;
}
CHardklor::CHardklor(){
averagine=NULL;
mercury=NULL;
bEcho=true;
bMem=false;
}
CHardklor::CHardklor(CAveragine *a, CMercury8 *m){
averagine=a;
mercury=m;
sa.setAveragine(averagine);
sa.setMercury(mercury);
bEcho=true;
bMem=false;
}
CHardklor::~CHardklor(){
averagine=NULL;
mercury=NULL;
}
void CHardklor::Echo(bool b){
bEcho=b;
}
void CHardklor::SetAveragine(CAveragine *a){
averagine=a;
sa.setAveragine(averagine);
}
void CHardklor::SetMercury(CMercury8 *m){
mercury=m;
sa.setMercury(mercury);
}
int CHardklor::GoHardklor(CHardklorSetting sett, Spectrum* s){
cs = sett;
Analyze(s);
return 0;
}
//sorts vector of Results from high to low
int CHardklor::compareData(const void *p1, const void *p2){
const Result d1 = *(Result *)p1;
const Result d2 = *(Result *)p2;
if(d1.data<d2.data) return 1;
else if(d1.data>d2.data) return -1;
else return 0;
}
void CHardklor::Analyze(Spectrum* s) {
//Objects
MSReader r;
CNoiseReduction nr(&r,cs);
PT=averagine->getPT();
//iterators
unsigned int k; //counters for loops
int TotalIterations=0;
int TotalScans=0;
int i;
//Variables for file and clock management
int minutes, seconds;
loadTime=0;
analysisTime=0;
splitTime=0;
//placeholders for data output to file
//int pepID;
//int varID;
//Variables for some basic information output.
int iPercent;
int zeroPep=0; //Stores the number of spectra from which no potential peptides could be identified
int manyPep=0; //Stores the number of spectra from which the number of potential peptides
//exceeds the user-defined threshold.
int lowSigPep=0; //Stores the number of spectra whose max intensity was below the user defined threshold.
//Build variants (modifications) used in the analysis
pepVariants.clear();
if(!cs.noBase) {
CHardklorVariant hkv;
pepVariants.push_back(hkv);
}
for(k=0;k<cs.variant->size();k++) pepVariants.push_back(cs.variant->at(k));
//Our temporary spectrum
Spectrum curSpec;
Spectrum cutSpec;
//These are for splitting large spectra
bool bCutMe=false;
bool ReadScan=false;
bool bFirst=true;
CSplitSpectrum* cSS;
int winCount=0;
vResults.clear();
//Ouput file info to user
if(bEcho){
if(s==NULL) cout << "Reading from file: " << cs.inFile << endl;
if(!bMem) cout << "Writing to file: " << cs.outFile << endl;
}
if(cs.fileFormat==dunno) {
cout << "Unknown file format or bad extension." << endl;
return;
}
//Start of algorithm here.
getTimerFrequency(timerFrequency);
getExactTime(startTime);
//Read in the initial spectrum
r.setFilter(cs.mzXMLFilter);
r.setRawFilter(cs.rawFilter);
if(s!=NULL){
curSpec=*s;
} else {
if(cs.boxcar==0){
//if((cs.scan.iLower>0) && (cs.scan.iLower==cs.scan.iUpper)) r.readFile(&cs.inFile[0],curSpec,cs.scan.iLower);
//else if(cs.scan.iLower>0) r.readFile(&cs.inFile[0],curSpec,cs.scan.iLower);
if(cs.scan.iLower>0){
int scn= cs.scan.iLower;
r.readFile(&cs.inFile[0], curSpec, scn);
while(curSpec.getScanNumber()==0){
scn++;
if(cs.scan.iUpper>0){
if(scn>cs.scan.iUpper) break;
} else {
if(scn>r.getLastScan()) break;
}
r.readFile(NULL, curSpec, scn);
}
} else r.readFile(&cs.inFile[0],curSpec);
//this is the command to filter by persistence without boxcar averaging
// if(!nr.DeNoise(curSpec)) curSpec.setScanNumber(0);
} else {
if(cs.boxcarFilter>0){
if(!nr.DeNoiseC(curSpec)) curSpec.setScanNumber(0);
} else {
if(!nr.DeNoiseD(curSpec)) curSpec.setScanNumber(0);
}
}
}
TotalScans++;
getExactTime(stopTime);
tmpTime1=toMicroSec(stopTime);
tmpTime2=toMicroSec(startTime);
loadTime=tmpTime1-tmpTime2;
//Check that file was read
if(curSpec.getScanNumber()==0) {
if(s!=NULL) {
cout << "Spectrum is invalid." << endl;
return;
}
if(cs.scan.iLower>0) cout << cs.inFile << " is invalid, or requested scan number is of incorrect format." << endl;
else cout << cs.inFile << " is invalid, or contains no spectrum." << endl;
return;
}
currentScanNumber = curSpec.getScanNumber();
//Open a file for output. Results will be written on the fly as they come out of the algorithm.
if(!bMem){
fptr.open(&cs.outFile[0],ios::out|ios::app);
if(!fptr.good()) cout << "Output file error" << endl;
fptr << setiosflags(ios::fixed) << setprecision(4);
}
if(!bMem && cs.xml){
fptr << "<Hardklor>" << endl;
fptr << "<File InputFilename=\"" << cs.inFile << "\" OutputFilename=\"" << cs.outFile << "\">" << endl;
WriteParams(fptr,1);
}
//Reset some basic stat counters
manyPep=0;
zeroPep=0;
lowSigPep=0;
//Set and display on screen percentage counter
iPercent=0;
if(bEcho) cout << iPercent;
//While there is still data to read in the file.
while(true){
//Load next spectrum to analyze
if(!bFirst){
//close out xml tag for previous spectrum
if(!bMem && cs.xml) fptr << "</Spectrum>" << endl;
if(s!=NULL) break;
//track load time
getExactTime(startTime);
if(cs.boxcar==0){
r.readFile(NULL,curSpec);
//case 1: nr.DeNoise(curSpec); break;
} else {
if(cs.boxcarFilter>0) nr.DeNoiseC(curSpec);
else nr.DeNoiseD(curSpec);
}
getExactTime(stopTime);
tmpTime1=toMicroSec(stopTime);
tmpTime2=toMicroSec(startTime);
loadTime+=tmpTime1-tmpTime2;
} else {
bFirst=false; //mark that the first scan has been processed
}
//Write scan information to output file.
if(curSpec.getScanNumber()!=0){
if(!bMem){
if(cs.scan.iUpper>0 && curSpec.getScanNumber()>cs.scan.iUpper) break;
if(cs.reducedOutput) WriteScanLine(curSpec,fptr,2);
else if(cs.xml) WriteScanLine(curSpec,fptr,1);
else WriteScanLine(curSpec,fptr,0);
} else {
currentScanNumber = curSpec.getScanNumber();
}
} else {
break; //exit if there is no spectrum left to analyze
}
TotalScans++;
//Preprocess spectrum
//If we have an empty spectrum, go on to the next one
if(curSpec.size()==0) continue;
getExactTime(startTime);
if(cs.smooth>0) SG_Smooth(curSpec,cs.smooth,4);
//if(curSpec.getScanNumber()==1999){
// for(int xx=0;xx<curSpec.size();xx++) cout << curSpec[xx].mz << "\t" << curSpec[xx].intensity << endl;
//}
//Check our spectrum for file type. Zoom and UltraZoom scans do not
//need splitting.
if(cs.fileFormat==zs || cs.fileFormat==uzs){
sa.clear();
sa.setParams(cs);
sa.setSpectrum(curSpec);
sa.FindPeaks();
sa.PredictPeptides();
//do not analyze spectrum with 0 predicted peaks; Keep count of these occurrances.
if(sa.predPeak->size()==0){
zeroPep++;
continue;
}
AnalyzePeaks(sa);
} else {
//Reinitialize our split spectrum
cSS=new CSplitSpectrum(&curSpec,cs);
cSS->SetAveragine(averagine);
cSS->SetMercury(mercury);
//Check if data already centroided
if(cs.centroid) {
if(cs.chargeMode=='F' || cs.chargeMode=='P' || cs.chargeMode=='S'){
cout << "-cdm settings of F, P, and S (FFT, Patterson, Senko) only work on profile data." << endl;
cout << "Please choose settings of Q or C (QuickCharge, Complete)" << endl;
exit(5);
}
//This function directly copies the already centroided spectra to the CSS object
cSS->Centroid(curSpec);
//if not, process the data here (ultimately includes centroiding)
} else {
if(cs.boxcarFilter>0){ //TODO: Figure out how filtering interferes here
cs.sn=0;
cSS->Centroid(curSpec);
} else if(cs.staticSN) {
if(cs.sn==0) cSS->NoSplitAnalysis();
else cSS->NewSNPass(cs.snWindow);
} else {
cSS->OverlappingAnalysis(cs.snWindow);
if(cs.iAnalysis) cSS->IntersectionAnalysis();
else cSS->UnionAnalysis();
}
}
//Split the spectrum
cSS->MakeAnalysis(cs.winSize);
//Analyze each window
for(winCount=0;winCount<cSS->getNumWindows();winCount++){
sa = cSS->getWindow(winCount);
sa.setParams(cs);
sa.PredictPeptides();
//do not analyze spectrum with 0 predicted peaks; Keep count of these occurrances.
if(sa.predPeak->size()==0){
zeroPep++;
continue;
}
AnalyzePeaks(sa);
}
//clean up cSS object
delete cSS;
}
//Update the percentage indicator
if(bEcho){
if (r.getPercent() > iPercent){
if(iPercent<10) cout << "\b";
else cout << "\b\b";
cout.flush();
iPercent=r.getPercent();
cout << iPercent;
cout.flush();
}
}
if(!bMem && cs.xml) {
fptr << "</Spectrum>" << endl;
fptr << "</File>" << endl;
fptr << "</Hardklor>" << endl;
}
} //loop to next spectrum (while)
//Close the output file and clear it so it can be reused.
if(!bMem){
fptr.close();
fptr.clear();
}
if(bEcho) {
cout << "\n" << endl;
switch(cs.algorithm){
case SemiComplete:
cout << "SemiComplete analysis:" << endl;
break;
case SemiCompleteFast:
cout << "SemiCompleteFast analysis:" << endl;
break;
case Dynamic:
cout << "Dynamic analysis:" << endl;
break;
case DynamicSemiComplete:
cout << "DynamicSemiComplete analysis:" << endl;
break;
case SemiSubtractive:
cout << "SemiSubtractive analysis:" << endl;
break;
case FewestPeptides:
cout << "FewestPeptides analysis:" << endl;
break;
case FewestPeptidesChoice:
cout << "FewestPeptidesChoice analysis:" << endl;
break;
case FastFewestPeptides:
cout << "FastFewestPeptides analysis:" << endl;
break;
case FastFewestPeptidesChoice:
cout << "FastFewestPeptidesChoice analysis:" << endl;
break;
case Basic:
default:
cout << "Basic analysis:" << endl;
break;
}
}
//Output the simple statistics
if(bEcho) cout << " Total number of scans analyzed: " << TotalScans << endl;
//cout << " Number of (sub)scans not analyzed:" << endl;
//cout << " No Peptides Predicted: " << zeroPep << endl;
//cout << " Intensity Below Limit: " << lowSigPep << endl;
//cout << " Number of scans with more predicted peptides than were analyzed: " << manyPep << endl;
//cout << " Total Correlations Made: " << TotalIterations << endl;
//Output the time to analyze this file.
if(bEcho){
i=(int)timeToSec(loadTime,timerFrequency);
minutes = (int)(i/60);
seconds = i - (60*minutes);
cout << "\nFile access time: " << minutes << " minutes, " << seconds << " seconds." << endl;
i=(int)timeToSec(splitTime,timerFrequency);
minutes = (int)(i/60);
seconds = i - (60*minutes);
cout << "Split Time: " << minutes << " minutes, " << seconds << " seconds." << endl;
i=(int)timeToSec(analysisTime,timerFrequency);
minutes = (int)(i/60);
seconds = i - (60*minutes);
cout << "Analysis Time: " << minutes << " minutes, " << seconds << " seconds." << endl;
if (minutes==0 && seconds==0){
cout << "IMPOSSIBLE!!!" << endl;
} else if(minutes <=2){
cout << "HOLY FRIJOLE!!" << endl;
} else if(minutes<=5) {
cout << "Like lightning!" << endl;
} else if(minutes<=10){
cout << "That's pretty damn fast!" << endl;
} else if(minutes<=20){
cout << "Monkeys calculate faster than that!" << endl;
} else if(minutes<=30){
cout << "You should have taken a lunch break." << endl;
} else if(minutes<=40){
cout << "Oi! Too freakin' slow!!" << endl;
} else {
cout << "You might be able to eek out some better performance by adjusting your parameters." << endl;
}
}
PT=NULL;
}
bool CHardklor::AnalyzePeaks(CSpecAnalyze& sa){
int i;
SSObject bsso;
//Arrays for combinatorial analysis
float *match;
float *mismatch;
//Track analysis times
getExactTime(startTime);
//Make an averagine distribution for every variant specified in the conf file.
sa.MakePredictions(pepVariants);
//if there are no possible peptides, stop the analysis here.
if(sa.predPep->size()==0) {
getExactTime(stopTime);
tmpTime1=toMicroSec(stopTime);
tmpTime2=toMicroSec(startTime);
analysisTime+=tmpTime1-tmpTime2;
return false;
}
//Restructure mismatch arrays for faster correlation analysis
sa.BuildMismatchArrays();
//Send the distributions, and the observed data points from the spectrum to a recursive
//algorithm that will sum up every combination of every peptide in each of its chlorinated
//forms to find the combination that best fits the data.
//Dimension our arrays
match = new float[sa.peaks.size()];
for(i=0;i<sa.peaks.size();i++) match[i]=0;
if(sa.mismatchSize>0){
mismatch = new float[sa.mismatchSize];
for(i=0;i<sa.mismatchSize;i++) mismatch[i]=0;
} else {
mismatch = new float[1];
mismatch[0] = 0;
}
//clear prior data and select analysis algorithm
bsso.clear();
switch(cs.algorithm){
case SemiComplete:
SemiCompleteMethod(match,mismatch,&bsso,1,cs.depth,0);
break;
case SemiCompleteFast:
SemiCompleteFastMethod(match,mismatch,&bsso,1,cs.depth,0);
break;
case Dynamic:
DynamicMethod(match,mismatch,&bsso,1,cs.depth,0,0);
break;
case DynamicSemiComplete:
DynamicSemiCompleteMethod(match,mismatch,&bsso,1,cs.depth,0,0);
break;
case SemiSubtractive:
SemiSubtractiveMethod(&bsso,cs.depth);
break;
case FewestPeptides:
FewestPeptidesMethod(&bsso,cs.depth);
break;
case FewestPeptidesChoice:
FewestPeptidesChoiceMethod(&bsso,cs.depth);
break;
case FastFewestPeptides:
FastFewestPeptidesMethod(&bsso,cs.depth);
break;
case FastFewestPeptidesChoice:
FastFewestPeptidesChoiceMethod(&bsso,cs.depth);
break;
case Basic:
default:
BasicMethod(match,mismatch,&bsso,1,cs.depth,(int)sa.predPep->size()-1);
break;
}
//Clean up memory
delete [] match;
delete [] mismatch;
//Track analysis times
getExactTime(stopTime);
tmpTime1=toMicroSec(stopTime);
tmpTime2=toMicroSec(startTime);
analysisTime+=tmpTime1-tmpTime2;
//if we exceeded our threshold, output the data to file or store it in memoryt
if(bsso.corr > cs.corr) {
if(!bMem){
if(cs.reducedOutput) WritePepLine(bsso,PT,fptr,2);
else if(cs.xml) WritePepLine(bsso,PT,fptr,1);
else WritePepLine(bsso,PT,fptr,0);
} else {
ResultToMem(bsso,PT);
}
}
return true;
}
double CHardklor::LinReg(float *match, float *mismatch){
int i,sz;
double sxx=0,syy=0,sxy=0;
vector<sFloat> v;
sFloat tmp;
//Correlate matches
for(i=0;i<sa.peaks.size();i++){
tmp.fLower = sa.peaks.at(i).intensity;
tmp.fUpper = match[i];
v.push_back(tmp);
}
//Correlate mismatches with 0
for(i=0;i<sa.mismatchSize;i++){
if(mismatch[i]>0){
tmp.fLower = 0;
tmp.fUpper = mismatch[i];
v.push_back(tmp);
}
}
//Cosine angle correlation
sxy=0;
sxx=0;
syy=0;
sz=(int)v.size();
for(i=0;i<sz;i++){
sxy += (v.at(i).fLower*v.at(i).fUpper);
sxx += (v.at(i).fLower*v.at(i).fLower);
syy += (v.at(i).fUpper*v.at(i).fUpper);
}
if(sxx>0 && syy>0 && sxy>0) return sxy/sqrt(sxx*syy);
else return 0;
}
void CHardklor::BasicMethod(float *match, float *mismatch,SSObject *combo,
int depth, int maxDepth, int start){
SSObject bestCombo = *combo;
SSObject recCombo;
double RCorr;
double bestRCorr = combo->corr;
int a,k,n;
float intensity;
float *sumMatch;
float *sumMismatch;
sumMatch = new float[sa.peaks.size()];
if(sa.mismatchSize>0){
sumMismatch = new float[sa.mismatchSize];
} else {
sumMismatch = new float[1];
};
//Iterate through all predicted peptides
for(k=start; k>-1; k--) {
//check each variant
for(n=0; n<sa.predPep->at(k).VariantListSize(); n++){
intensity = sa.predPep->at(k).GetIntensity() - match[sa.predPep->at(k).GetMaxPeakIndex()];
if(intensity<0) {
//This predicted peptide cannot contribute to the analysis, so don't go
//any deeper
delete [] sumMatch;
delete [] sumMismatch;
return;
};
//Add the variant to the distribution being analyzed
//Do matches first
for(a=0;a<sa.peaks.size();a++){
sumMatch[a]=sa.predPep->at(k).GetVariant(n).GetMatch(a).intensity*intensity + match[a];
};
//Now add mismatches
for(a=0;a<sa.mismatchSize;a++){
sumMismatch[a]=sa.predPep->at(k).GetVariant(n).GetMismatch(a).intensity*intensity + mismatch[a];
};
//Correlate this combined distribution with the mass spec data.
//SSIterations++;
RCorr = LinReg(sumMatch,sumMismatch);
//cout << RCorr << endl;
recCombo = *combo;
recCombo.addVar(k,n);
recCombo.corr = RCorr;
//Check if it is the best, if so, mark it
if(recCombo.corr>bestCombo.corr) bestCombo = recCombo;
//Check recursions
if(depth<maxDepth){
BasicMethod(sumMatch,sumMismatch,&recCombo,depth+1,maxDepth,k-1);
};
//Check if it is the best, if so, mark it
if(recCombo.corr>bestCombo.corr) bestCombo = recCombo;
};
};
delete [] sumMatch;
delete [] sumMismatch;
*combo = bestCombo;
};
void CHardklor::SemiCompleteMethod(float *match, float *mismatch,SSObject *combo,
int depth, int maxDepth, int start){
SSObject bestCombo = *combo;
SSObject recCombo;
double RCorr;
double bestRCorr = combo->corr;
int a,n;
unsigned int k;
float *sumMatch;
float *sumMismatch;
sumMatch = new float[sa.peaks.size()];
if(sa.mismatchSize>0){
sumMismatch = new float[sa.mismatchSize];
} else {
sumMismatch = new float[1];
};
//Iterate through all predicted peptides
for(k=start; k<sa.predPep->size(); k++) {
//check each variant
for(n=0; n<sa.predPep->at(k).VariantListSize(); n++){
//Add the variant to the distribution being analyzed
//Do matches first
for(a=0;a<sa.peaks.size();a++){
sumMatch[a]=sa.predPep->at(k).GetVariant(n).GetMatch(a).intensity + match[a];
};
//Now add mismatches
for(a=0;a<sa.mismatchSize;a++){
sumMismatch[a]=sa.predPep->at(k).GetVariant(n).GetMismatch(a).intensity + mismatch[a];
};
//Correlate this combined distribution with the mass spec data.
//SSIterations++;
RCorr = LinReg(sumMatch,sumMismatch);
recCombo = *combo;
recCombo.addVar(k,n);
recCombo.corr = RCorr;
//Check if it is the best, if so, mark it
if(recCombo.corr>bestCombo.corr) bestCombo = recCombo;
}
}
//If we reached threshold, stop here without recursion
if(bestCombo.corr>cs.corr) {
delete [] sumMatch;
delete [] sumMismatch;
*combo = bestCombo;
return;
}
if(depth<maxDepth){
//Iterate through all predicted peptides
for(k=start; k<sa.predPep->size(); k++) {
//check each variant
for(n=0; n<sa.predPep->at(k).VariantListSize(); n++){
//Add the variant to the distribution being analyzed
//Do matches first
for(a=0;a<sa.peaks.size();a++){
sumMatch[a]=sa.predPep->at(k).GetVariant(n).GetMatch(a).intensity + match[a];
}
//Now add mismatches
for(a=0;a<sa.mismatchSize;a++){
sumMismatch[a]=sa.predPep->at(k).GetVariant(n).GetMismatch(a).intensity + mismatch[a];
}
recCombo = *combo;
recCombo.addVar(k,n);
recCombo.corr = RCorr;
//Check recursions
SemiCompleteMethod(sumMatch,sumMismatch,&recCombo,depth+1,maxDepth,k+1);
//Check if it is the best, if so, mark it
if(recCombo.corr>bestCombo.corr) bestCombo = recCombo;
}
}
}
delete [] sumMatch;
delete [] sumMismatch;
*combo = bestCombo;
}
void CHardklor::SemiCompleteFastMethod(float *match, float *mismatch,SSObject *combo,
int depth, int maxDepth, int start){
SSObject bestCombo = *combo;
SSObject recCombo;
double RCorr;
double bestRCorr = combo->corr;
int a,b,n;
unsigned int k;
int numArrays=0;
for(k=start;k<sa.predPep->size();k++){
numArrays+=sa.predPep->at(k).VariantListSize();
}
float **sumMatch;
float **sumMismatch;
sumMatch = new float* [numArrays];
sumMismatch = new float* [numArrays];
for(n=0;n<numArrays;n++){
sumMatch[n] = new float[sa.peaks.size()];
if(sa.mismatchSize>0){
sumMismatch[n] = new float[sa.mismatchSize];
} else {
sumMismatch[n] = new float[1];
}
}
b=0;
//Iterate through all predicted peptides
for(k=start; k<sa.predPep->size(); k++) {
//check each variant
for(n=0; n<sa.predPep->at(k).VariantListSize(); n++){
//Add the variant to the distribution being analyzed
//Do matches first
for(a=0;a<sa.peaks.size();a++){
sumMatch[b][a]=sa.predPep->at(k).GetVariant(n).GetMatch(a).intensity + match[a];
}
//Now add mismatches
for(a=0;a<sa.mismatchSize;a++){
sumMismatch[b][a]=sa.predPep->at(k).GetVariant(n).GetMismatch(a).intensity + mismatch[a];
}
//Correlate this combined distribution with the mass spec data.
//SSIterations++;
RCorr = LinReg(sumMatch[b],sumMismatch[b]);
recCombo = *combo;
recCombo.addVar(k,n);
recCombo.corr = RCorr;
//Check if it is the best, if so, mark it
if(recCombo.corr>bestCombo.corr) bestCombo = recCombo;
b++;
}
}
//If we reached threshold, stop here without recursion
if(bestCombo.corr>cs.corr) {
for(n=0;n<numArrays;n++) {
delete [] sumMatch[n];
delete [] sumMismatch[n];
};
delete [] sumMatch;
delete [] sumMismatch;
*combo = bestCombo;
return;
}
if(depth<maxDepth){
//Iterate through all predicted peptides
b=0;
for(k=start; k<sa.predPep->size(); k++) {
//check each variant
for(n=0; n<sa.predPep->at(k).VariantListSize(); n++){
recCombo = *combo;
recCombo.addVar(k,n);
recCombo.corr = RCorr;
//Check recursions
SemiCompleteFastMethod(sumMatch[b],sumMismatch[b],&recCombo,depth+1,maxDepth,k+1);
//Check if it is the best, if so, mark it
if(recCombo.corr>bestCombo.corr) bestCombo = recCombo;
b++;
}
}
}
for(n=0;n<numArrays;n++) {
delete [] sumMatch[n];
delete [] sumMismatch[n];
}
delete [] sumMatch;
delete [] sumMismatch;
*combo = bestCombo;
}
void CHardklor::DynamicMethod(float *match, float *mismatch,SSObject *combo,
int depth, int maxDepth, int start, double corr){
SSObject bestCombo = *combo;
SSObject recCombo;
double RCorr;
double bestRCorr = combo->corr;
int a,n;
unsigned int k;
float *sumMatch;
float *sumMismatch;
sumMatch = new float[sa.peaks.size()];
if(sa.mismatchSize>0){
sumMismatch = new float[sa.mismatchSize];
} else {
sumMismatch = new float[1];
};
//Iterate through all predicted peptides
for(k=start; k<sa.predPep->size(); k++) {
//check each variant
for(n=0; n<sa.predPep->at(k).VariantListSize(); n++){
//Add the variant to the distribution being analyzed
//Do matches first
for(a=0;a<sa.peaks.size();a++){
sumMatch[a]=sa.predPep->at(k).GetVariant(n).GetMatch(a).intensity + match[a];
};
//Now add mismatches
for(a=0;a<sa.mismatchSize;a++){
sumMismatch[a]=sa.predPep->at(k).GetVariant(n).GetMismatch(a).intensity + mismatch[a];
};
//Correlate this combined distribution with the mass spec data.
//SSIterations++;
RCorr = LinReg(sumMatch,sumMismatch);
//cout << "RCorr = " << RCorr << endl;