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#include "codonUtils.h"
#include "numRec.h"
#include <algorithm>
//check that the input sequences are divisable by 3
void checkInputSeqLength(string codonFile){
nucleotide alph;
ifstream in(codonFile.c_str());
sequenceContainer inputSc = recognizeFormat::readUnAligned(in, &alph);
in.close();
int i;
for (i = 0; i < inputSc.numberOfSeqs(); ++i){
int seqLen = inputSc[i].seqLen();
if ((seqLen % 3) != 0){
string textToPrint = "USER ERROR: unable to read sequence: " + inputSc[i].name() + "\nSequence length is not divisable by three";
errorMsg::reportError(textToPrint);
}
}
}
//this function convert codon sequences to amino sequences.
sequenceContainer convertCodonToAmino(sequenceContainer &codonSc,codon *codonAlph){
amino aaAlph;
sequenceContainer aaSc;
for (int i = 0; i < codonSc.numberOfSeqs(); ++i){
sequence codonSeq = codonSc[i];
sequence aaSeq("", codonSeq.name(), codonSeq .remark(), codonSeq.id(), &aaAlph);
for (int pos = 0; pos < codonSeq .seqLen(); ++pos)
aaSeq.push_back(codonUtility::aaOf(codonSeq[pos],*codonAlph));
aaSc.add(aaSeq);
}
if (codonSc.numberOfSeqs() != aaSc.numberOfSeqs())
errorMsg::reportError("RevTrans: number of codon and Amino sequences is not the same");
return aaSc;
}
// returns 1/sumPijQij
MDOUBLE getMatricesNormalizationFactor(vector<stochasticProcess> & spVec,const distribution * forceDistr){
MDOUBLE sumPijQij=0.0;
int categor;
for ( categor=0; categor<forceDistr->categories();categor++)
sumPijQij+=forceDistr->ratesProb(categor)*static_cast<wYangModel*>(spVec[categor].getPijAccelerator()->getReplacementModel())->sumPijQij();
if (sumPijQij ==0){
errorMsg::reportError("Error in getMatricesNormalizationFactor - sumPijQij=0");
}
return sumPijQij;
}
// normalize the Q matrix so average rate of substitution = 1
void normalizeMatrices(vector<stochasticProcess> & spVec,const distribution * forceDistr){
MDOUBLE sumPijQij=0.0;
int categor;
for ( categor=0; categor<forceDistr->categories();categor++)
sumPijQij+=forceDistr->ratesProb(categor)*static_cast<wYangModel*>(spVec[categor].getPijAccelerator()->getReplacementModel())->sumPijQij();
if (sumPijQij ==0){
errorMsg::reportError("Error in normalizeMatrices - sumPijQij=0");
}
for (categor=0; categor<forceDistr->categories();categor++)
static_cast<wYangModel*>(spVec[categor].getPijAccelerator()->getReplacementModel())->norm(1/sumPijQij);
}
Vdouble freqCodonF3x4(const sequenceContainer &nucSc, codon * coAlph){
VVdouble nucFeqPos(3);
int pos= 0;
int nPos = 0;
for (nPos=0;nPos<3;nPos++)
nucFeqPos[nPos].resize(nucSc.alphabetSize(),0.0);
sequenceContainer::constTaxaIterator tIt;
sequenceContainer::constTaxaIterator tItEnd;
tIt.begin(nucSc);
tItEnd.end(nucSc);
while (tIt!= tItEnd) {
pos = 0;
sequence::constIterator sIt;
sequence::constIterator sItEnd;
sIt.begin(*tIt);
sItEnd.end(*tIt);
while (sIt != sItEnd) {
if ((*sIt >= 0) && (*sIt <nucFeqPos[pos%3].size())) ++nucFeqPos[pos%3][(*sIt)];
if (*sIt == 4) ++nucFeqPos[pos%3][3]; //for T (4) to U (3)
++sIt;
++pos;
}
++tIt;
}
for (nPos=0;nPos<3;nPos++)
changeCountsToFreqs(nucFeqPos[nPos]);
Vdouble freqCodon(coAlph->size(),0.0);
nucleotide n;
for (int c = 0; c<freqCodon.size();c++){
string s = coAlph->fromInt(c);
int nuc0 = n.fromChar(s[0]);
int nuc1 = n.fromChar(s[1]);
int nuc2 = n.fromChar(s[2]);
freqCodon[c] = nucFeqPos[0][nuc0]*nucFeqPos[1][nuc1]*nucFeqPos[2][nuc2];
}
MDOUBLE sum=0;
for (int i=0;i<coAlph->size();i++){
sum+=freqCodon[i];
}
MDOUBLE stopFreq = 1.0 - sum;
MDOUBLE ep = stopFreq/coAlph->size();
for (int i=0;i<coAlph->size();i++){
freqCodon[i]+=ep;
}
return freqCodon;
}
/***********************************************
The following functions are useful for the selecton server, for creating a
Rasmol script and for setting the color value of each site
***********************************************/
// Positive significant in color dark yellow, non-sig. positive selection - light yellow.
// Purifying selection in shades of bordeaux
vector<vector<int> > create7ColorValues(){
vector<vector<int> > colorsValue;
colorsValue.resize(7);
for (int i=0;i<7;i++)
colorsValue[i].resize(3);
// RGB values of the differnt color bins
colorsValue[0][0] = 255; //yellow positive significant
colorsValue[0][1] = 220 ;
colorsValue[0][2] = 0;
colorsValue[1][0] =255 ; //light yellow - not significant positive selection
colorsValue[1][1] = 255;
colorsValue[1][2] = 120;
//three categories of not significant negative selection according to bordeaux shades (colors like conseq/consurf)
colorsValue[2][0] = 255; //white
colorsValue[2][1] = 255;
colorsValue[2][2] = 255;
colorsValue[3][0] = 252;
colorsValue[3][1] = 237;
colorsValue[3][2] = 244;
colorsValue[4][0] = 250;
colorsValue[4][1] = 201;
colorsValue[4][2] = 222;
colorsValue[5][0] = 240;
colorsValue[5][1] = 125;
colorsValue[5][2] = 171;
//significant negative selection
colorsValue[6][0] = 130;
colorsValue[6][1] = 67;
colorsValue[6][2] = 96;
return colorsValue;
}
//this functions creates a rasmol script (assumes positions are the same between the alignment and the PDB)
void outToRasmolFile(string fileName,vector<int>& color4Site){
ofstream out(fileName.c_str());
vector<vector<int> > colorsValue = create7ColorValues();
int numberOfColor = colorsValue.size();
vector<vector<int> > colors; //for each color (1-9/3) holds vector of sites.
colors.resize(numberOfColor+1);
int i;
for (i=0;i<color4Site.size();i++){
int color=color4Site[i];
if (color>numberOfColor){
errorMsg::reportError("Error in outToColorFile - unknown color");
}
colors[color].push_back(i+1); //add site (position in the vector +1)
}
out<<"select all"<<endl;
out<<"color [200,200,200]"<<endl<<endl;
for (int c=1;c<numberOfColor+1;c++){
out<<"select ";
for (i=0;i<colors[c].size();i++){
if (i==0)
out<<colors[c][i];
else if ((i+1)%6==0)
out<<endl<<"select selected or "<<colors[c][i];
else out<<" , "<<colors[c][i];
}
out<<endl<<"select selected and :a"<<endl;
out<<"color [" <<colorsValue[c-1][0]<<","<<colorsValue[c-1][1]<<","<<colorsValue[c-1][2]<<"]"<<endl;
out<<"spacefill"<<endl<<endl;
}
out.close();
}
// a file with color-coding from Ka/Ks values to color-bins
void kaks2Color(const Vdouble & kaksVec, const Vdouble &lowerBoundV,
const sequence & refSeq, string fileName,codon *co) {
vector<int> colors;
int numOfSitesinAln = kaksVec.size();
Vdouble negativesKaksVec,negativesSite;
negativesKaksVec.clear();
negativesSite.clear();
int i,gapsInRefSeq=0;
for (i=0;i<numOfSitesinAln;i++){
if (codonUtility::aaOf(refSeq[i],*co) == -1) gapsInRefSeq++;
}
// first dealing with positive selection
colors.resize(numOfSitesinAln-gapsInRefSeq);
int gap=0;
for (i=0;i<numOfSitesinAln;i++){
if (codonUtility::aaOf(refSeq[i],*co) == -1){
gap++;
continue;
}
if (lowerBoundV[i]>1) // color 1 (positive selection) : if confidence interval lower bound > 1
colors[i-gap]=1;
else if (kaksVec[i]>1) // color 2(positive selection) : "non-significant"
colors[i-gap]=2;
else {
negativesKaksVec.push_back(kaksVec[i]); //add the value of kaks < 1
negativesSite.push_back(i-gap); //add the number of site of the kaks
}
}
// now dealing with purifying selection
Vdouble orderVec = negativesKaksVec;
if (orderVec.size()>0) // this is since once the whole protein was positive selection... (anomaly)
sort(orderVec.begin(), orderVec.end()); //sort the kaks values to be divided to 5 groups
MDOUBLE percentileNum = 5.0;
int percentileNumInt = 5;
Vdouble maxScoreForPercentile(percentileNumInt);
if (orderVec.size()>0) {
maxScoreForPercentile[0] = orderVec[0];
for (int c = 1; c < percentileNumInt; ++c){
int place = (int)((c / percentileNum) * negativesKaksVec.size());
MDOUBLE maxScore = orderVec[place];
maxScoreForPercentile[c] = maxScore;
}
}
//loop over all the Ka/Ks < 1
for (int j=0; j < negativesKaksVec.size(); ++j){
MDOUBLE r = negativesKaksVec[j]; //the kaks of the site.
int s = (int)negativesSite[j]; //the site.
if (r > maxScoreForPercentile[4])
colors[s] = 3;
else if (r > maxScoreForPercentile[3])
colors[s] = 4;
else if (r> maxScoreForPercentile[2])
colors[s] = 5;
else if (r > maxScoreForPercentile[1])
colors[s] = 6;
else if (r >= maxScoreForPercentile[0])
colors[s] = 7;
}
//print to file
ofstream out(fileName.c_str());
gap=0;
amino aminoAcid;
LOG(5,<<"Printing selection color bins to file"<<endl);
for (i=0;i<refSeq.seqLen();i++){
int aa = codonUtility::aaOf(refSeq[i], *co);
if (aa==-1){
gap++;
continue;
}
string aaStr = aminoAcid.fromInt(aa);
out<<i+1-gap <<"\t"<<aaStr<<"\t"<<colors[i-gap];
out<<endl;
}
out.close();
}
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