void TEST_RandomDouble(RandomNumberGenerator& generator, double lowerBound, double
upperBound, RandomNumberGenerator::Precision precision)
{
double randomNumber = generator.getRandomDouble(lowerBound, upperBound,precision);
if (randomNumber >= lowerBound && randomNumber <= upperBound)
{
cout << "SUCCESS : " << randomNumber << endl;
}
else
{cout << "FAILURE : Obtained number is not between the range [" <<
lowerBound << "," << upperBound << "]" << endl;
}
// Implement the function
}
int main(int argc, char *argv[]) {
Options opt = setupOptions(argc, argv);
cout << "READING: "<<opt.pdblist<<endl;
vector<string> lines;
MslTools::readTextFile(lines,opt.pdblist);
map<string,bool> residueCombinations;
PhiPsiStatistics pps;
for (uint i = 0; i < lines.size();i++){
System sys;
sys.readPdb(lines[i]);
bool brokenChain = false;
// Each chain
int loopCount = 1;
for (uint c = 0; c < sys.chainSize();c++){
// Walk through residues
Chain &ch = sys.getChain(c);
int startIndex = 0;
int endIndex = ch.positionSize();
for (uint r = startIndex; r < endIndex;r++){
// Skip first and last residues
if (r == 0 || r == ch.positionSize()-1) {continue;}
Residue &resm1 = ch.getResidue(r-1);
Residue &res = ch.getResidue(r);
Residue &resp1 = ch.getResidue(r+1);
// Skip if no backbone atoms
if (!(resm1.atomExists("N") && res.atomExists("N") && resp1.atomExists("N"))) {continue;}
if (!(resm1.atomExists("CA") && res.atomExists("CA") && resp1.atomExists("CA"))) {continue;}
if (!(resm1.atomExists("C") && res.atomExists("C") && resp1.atomExists("C"))) {continue;}
// Only look for loop residues
if (!(res("CA").getSegID() == "LLLL" || res("CA").getSegID() == "TTTT")) {continue;}
double psi1 = PhiPsiStatistics::getPsi(resm1,res);
double phi2 = PhiPsiStatistics::getPhi(resm1,res);
double psi2 = PhiPsiStatistics::getPsi(res,resp1);
double phi3 = PhiPsiStatistics::getPhi(res,resp1);
stringstream ss1;
ss1 << resm1.getResidueName()<<"-"<<res.getResidueName();
double psi1round = MslTools::smartRound(psi1,20);
if (abs(psi1round) > 180){
cerr << "ERROR psi1 = "<<psi1<<" rounded: "<<psi1round<<endl;
cerr << "\t"<<res.toString()<<endl;
exit(0);
}
stringstream psi1ss;
psi1ss << psi1round;
double phi2round = MslTools::smartRound(phi2,20);
if (abs(phi2round) > 180){
cerr << "ERROR phi2 = "<<phi2<<" rounded: "<<phi2round<<endl;
cerr << "\t"<<res.toString()<<endl;
exit(0);
}
stringstream phi2ss;
phi2ss << phi2round;
//cout << "ADDING "<<ss1.str()<<" "<<psi1ss.str()<<" "<<phi2ss.str()<<endl;
pps.addStatisitics(ss1.str(),psi1ss.str(),phi2ss.str(),1);
residueCombinations[ss1.str()] = true;
}
}
}//lines[i]
map<string,int> counts = pps.getPhiPsiCounts();
RandomNumberGenerator rng;
rng.setTimeBasedSeed();
ofstream fout;
fout.open("shiftedRamaStats.txt");
stringstream ss;
map<string,bool>::iterator it;
for (it = residueCombinations.begin();it != residueCombinations.end();it++){
vector<string> toks = MslTools::tokenize(it->first,"-");
cout << "PAIR: "<<it->first<<" has "<<counts[it->first]<<" counts."<<endl;
for (uint i = 0; i < opt.numSamples;i++){
// Get a random pair of Phi/Psi values
std::pair<double,double> angles = pps.getRandomPhiPsi(it->first);
// Add some noise into the angles.. (random angle 1/2 the width of a bin)
angles.first += (rng.getRandomDouble() * (20/2) * (rng.getRandomDouble() < 0.5 ? -1 : 1));
angles.second += (rng.getRandomDouble() * (20/2) * (rng.getRandomDouble() < 0.5 ? -1 : 1));
while (abs(angles.first) > 180){
angles.first = pps.getRandomPhiPsi(it->first).first + (rng.getRandomDouble() * (20/2) * (rng.getRandomDouble() < 0.5 ? -1 : 1));
}
while (abs(angles.second) > 180){
angles.second = pps.getRandomPhiPsi(it->first).second + (rng.getRandomDouble() * (20/2) * (rng.getRandomDouble() < 0.5 ? -1 : 1));
}
char tmp[300];
sprintf(tmp, "%3s %8.3f %3s %8.3f\n",
toks[0].c_str(),
angles.first,
toks[1].c_str(),
angles.second);
fout << tmp;
}
}
fout.close();
//cout << ss.str()<<endl;
}
