bool SeqPath::check_if_correct(const string& str, const Config *config) const
{
const vector<mass_t>& aa2mass = config->get_aa2mass();
const char *path_str = seq_str.c_str();
const char *corr_str = str.c_str();
int len_path_str = strlen(path_str);
int len_corr_str = strlen(corr_str);
if (len_path_str>len_corr_str)
return false;
int i;
for (i=0; i<=len_corr_str-len_path_str; i++)
{
int j;
bool correct_seq = true;
for (j=0; j<len_path_str; j++)
if (! (path_str[j] == corr_str[i+j] ||
(path_str[j] == 'I' && corr_str[i+j]== 'L') ||
(path_str[j] == 'L' && corr_str[i+j]== 'I') ||
(path_str[j] == 'Q' && corr_str[i+j]== 'K') ||
(path_str[j] == 'K' && corr_str[i+j]== 'Q') ) )
{
correct_seq = false;
break;
}
if (correct_seq)
{
// check prefix mass
Peptide pep;
pep.parseFromString(config,corr_str);
const vector<int>& aas= pep.get_amino_acids();
mass_t mass=0;
int j;
if (n_term_mass == 0 && i==0)
return true;
for (j=0; j<aas.size(); j++)
{
mass+=aa2mass[aas[j]];
if (fabs(mass-this->n_term_mass)<6)
return true;
if (mass>n_term_mass)
break;
}
}
}
return false;
}
PepData create5PeptideData()
{
using Peptide::Formula;
PepData peptides;
peptides.push_back(make_pair("Angiotensin II", Formula(50, 71, 13, 12)));
peptides.push_back(make_pair("Bombesin", Formula(71, 110, 24, 18, 1)));
peptides.push_back(make_pair("Substance P", Formula(63, 98, 18, 13, 1)));
peptides.push_back(make_pair("Neurotensin", Formula(78, 121, 21, 20)));
peptides.push_back(make_pair("Alpha1-6", Formula(45, 59, 11, 8)));
return peptides;
}
inline vector<DigestedPeptide> find_all(const Peptide& peptide)
{
typedef boost::iterator_range<string::const_iterator> const_string_iterator_range;
digest(); // populate sites_ member if necessary
const string& sequence_ = peptide_.sequence();
vector<DigestedPeptide> result;
if ((int) peptide.sequence().length() > config_.maximumLength ||
(int) peptide.sequence().length() < config_.minimumLength)
return result;
vector<const_string_iterator_range> instances;
bal::find_all(instances, sequence_, peptide.sequence());
BOOST_FOREACH(const_string_iterator_range& range, instances)
{
size_t beginOffset = range.begin() - sequence_.begin();
size_t endOffset = beginOffset + peptide.sequence().length() - 1;
bool NTerminusIsSpecific = sitesSet_.count(int(beginOffset) - 1) > 0;
bool CTerminusIsSpecific = sitesSet_.count(int(endOffset)) > 0;
if (((size_t) NTerminusIsSpecific + (size_t) CTerminusIsSpecific) < (size_t) config_.minimumSpecificity)
continue;
size_t missedCleavages = 0;
for (size_t i = beginOffset; i < endOffset; ++i)
if (sitesSet_.count((int) i) > 0)
++missedCleavages;
if (missedCleavages > (size_t) config_.maximumMissedCleavages)
continue;
string NTerminusPrefix, CTerminusSuffix;
if (beginOffset > 0)
NTerminusPrefix = sequence_.substr(beginOffset-1, 1);
if (endOffset+1 < sequence_.length())
CTerminusSuffix = sequence_.substr(endOffset+1, 1);
result.push_back(DigestedPeptide(peptide,
beginOffset,
missedCleavages,
NTerminusIsSpecific,
CTerminusIsSpecific,
NTerminusPrefix,
CTerminusSuffix));
}
//count and return the total number inter- peptide strand hydrogen bonds in a snapshot
int countInterpeptideHB(vector<Peptide*> &peptides, double box[3]){
int totalNumInter=0;
int totalNumPep = peptides.size();
for(int i=0; i < totalNumPep; i++) {
Peptide* pepA = peptides.at(i);
for(int n=0; n < numRes; n++) {
double NH_pepA[3], H_pepA[3], O_pepA[3], C_pepA[3];
pepA->getNH(n,NH_pepA);
pepA->getHofNH(n,H_pepA);
pepA->getO(n,O_pepA);
pepA->getC(n,C_pepA);
for(int j = i+1; j < totalNumPep; j++) {
Peptide* pepB = peptides.at(j);
for(int m=0; m < numRes; m++) {
if(pepB->isHbondedNH(m,O_pepA, C_pepA, box)){
totalNumInter++;
}
if(pepB->isHbondedCO(m,NH_pepA, H_pepA, box)){
totalNumInter++;
}
}
}
}
}
return totalNumInter;
}
int MultiPath::get_num_correct_aas(const PrmGraph& prm, const Peptide& p, Config *config) const
{
const mass_t tolerance = config->getTolerance() * 1.25;
vector<mass_t> break_masses;
int idx=0;
int num_correct=0;
int i;
p.calc_expected_breakage_masses(config,break_masses);
for (i=0; i<breakages.size(); i++)
{
const mass_t& mass = breakages[i]->mass;
const mass_t max_mass = mass + tolerance;
const mass_t min_mass = mass - tolerance;
while (idx < break_masses.size() && break_masses[idx] < min_mass)
idx++;
if (break_masses[idx]>max_mass)
continue;
if (idx<breakages.size()-1 && edge_idxs[idx]>=0)
num_correct += prm.get_multi_edge(edge_idxs[idx]).num_aa;
}
return num_correct;
}
std::map<int, double> IonizationEfficiencySimulator::calc_charge_distribution(const Peptide &peptide) {
std::map<int,double> charge_to_percentage;
int num_basic = 1+peptide.num_basic_residues();
boost::math::binomial bd(num_basic, .7+(g_uniform_distribution(g_rng)*.3)); // success rate in [0.7,1.0]
for (int i = 1; i <= num_basic; i++) {
charge_to_percentage[i] = boost::math::pdf(bd,i);
//std::cout << i << " " << num_basic << " " << boost::math::pdf(bd,i) << std::endl;
}
return charge_to_percentage;
}
int Peptide::calc_number_of_correct_aas(Config *config,const Peptide& other) const
{
const vector<int>& other_amino_acids = other.get_amino_acids();
const int num_aas = amino_acids.size();
const int num_other_aas = other_amino_acids.size();
vector<mass_t> this_breakages,other_breakages;
calc_expected_breakage_masses(config,this_breakages);
other.calc_expected_breakage_masses(config,other_breakages);
int this_idx=0;
int other_idx=0;
int num_correct_aas=0;
while (this_idx<num_aas && other_idx<num_other_aas)
{
if (fabs(this_breakages[this_idx]-other_breakages[other_idx])<1.0)
{
if (amino_acids[this_idx]==other_amino_acids[other_idx])
num_correct_aas++;
this_idx++;
other_idx++;
}
else
{
if (this_breakages[this_idx]<other_breakages[other_idx])
{
this_idx++;
}
else
other_idx++;
}
}
return num_correct_aas;
}
int SeqPath::get_num_correct_aas(const Peptide& pep, const Config *config) const
{
const vector<mass_t>& aa2mass = config->get_aa2mass();
const vector<int>& pep_aas = pep.get_amino_acids();
int num_correct=0;
int i;
vector<mass_t> pep_masses;
vector<int> path_aas;
get_amino_acids(path_aas);
pep_masses.resize(pep_aas.size(),0);
for (i=1; i<pep_aas.size(); i++)
pep_masses[i]=pep_masses[i-1]+aa2mass[pep_aas[i-1]];
mass_t path_mass = n_term_mass;
for (i=0; i<path_aas.size(); i++)
{
const int path_aa = path_aas[i];
int j;
for (j=0; j<pep_aas.size(); j++)
{
const int pep_aa = pep_aas[j];
if (fabs(pep_masses[j]-path_mass)<1.0 && pep_aas[j] == path_aas[i])
{
num_correct++;
break;
}
}
path_mass += aa2mass[path_aas[i]];
}
return num_correct;
}
bool MultiPath::check_if_correct(const Peptide& p, Config *config) const
{
const mass_t tolerance = config->getTolerance() * 1.25;
vector<mass_t> break_masses;
int idx=0;
int i;
p.calc_expected_breakage_masses(config,break_masses);
for (i=0; i<breakages.size(); i++)
{
const mass_t& mass = breakages[i]->mass;
const mass_t max_mass = mass + tolerance;
const mass_t min_mass = mass - tolerance;
while (idx < break_masses.size() && break_masses[idx] < min_mass)
idx++;
if (break_masses[idx]>max_mass)
return false;
}
return true;
}
void AllScoreModels::predict_fragmentation( const char* input_file, size_t num_peaks)
{
FILE* stream = fopen(input_file,"r");
if (! stream)
{
cout << "Error: couldn't open file for reading: " << input_file << endl;
exit(1);
}
PeptideRankScorer *dnv_rank = (PeptideRankScorer *)get_rank_model_ptr(1);
PeakRankModel *prm = this->get_peak_prediction_model_ptr(3);
char buffer[128];
char pep_str[128];
while (fgets(buffer,128,stream))
{
int charge;
if (sscanf(buffer,"%s %d",pep_str,&charge) != 2)
continue;
cout << ">> " << pep_str << "\t" << charge << endl;
if (charge<1 || charge>=prm->get_size_thresholds().size())
{
cout << "Invalid charge!" << endl;
continue;
}
Peptide pep;
pep.parseFromString(&config_,static_cast<string>(pep_str));
PeptideSolution sol;
sol.pep = pep;
sol.reaches_n_terminal=true;
sol.reaches_c_terminal=true;
sol.charge = charge;
sol.pm_with_19 = pep.get_mass_with_19();
PeptidePeakPrediction ppp;
prm->calc_peptide_predicted_scores(sol, ppp);
const size_t num_frags = ppp.frag_idxs.size();
vector< vector<int> > predicted_ranks;
calc_combined_peak_ranks(ppp.rank_scores, predicted_ranks);
vector<PeakTuple> tuples;
for (size_t f=0; f<num_frags; f++)
for (size_t i=0; i<ppp.rank_scores[f].size(); i++)
if (predicted_ranks[f][i]<999)
{
PeakTuple pt;
pt.frag_idx = f;
pt.pos =i;
pt.rank = predicted_ranks[f][i];
pt.score = ppp.rank_scores[f][i];
tuples.push_back(pt);
}
sort(tuples.begin(),tuples.end());
if (tuples.size()<1)
continue;
const size_t num_aas = pep.get_num_aas();
vector<mass_t> breakage_masses;
pep.calc_expected_breakage_masses(&config_, breakage_masses);
cout << fixed << "Rank\tIon\tm/z\tScore" << endl;
for (size_t i=0; i<num_peaks && i<tuples.size(); i++)
{
PeakTuple pt = tuples[i];
cout << i+1 << "\t";
const FragmentType& ft = config_.get_fragment(ppp.frag_idxs[pt.frag_idx]);
cout << ft.label << ":" << (ft.orientation == PREFIX ? pt.pos : num_aas - pt.pos) << "\t";
mass_t mz = ft.calc_expected_mass(breakage_masses[pt.pos],pep.get_mass_with_19());
cout << setprecision(2);
if (mz<100)
cout << " ";
if (mz<1000)
cout << " ";
cout << mz << "\t";
cout << setprecision(3) << pt.score << endl;
}
cout << endl;
}
fclose(stream);
}
void AdvancedScoreModel::score_peptide_node_combos(PrmGraph *prm, const Peptide& peptide ) const
{
const vector<int>& org_aas = config.get_org_aa();
const vector<mass_t>& aa2mass = config.get_aa2mass();
const vector<MultiEdge>& multi_edges = prm->get_multi_edges();
const int num_nodes = prm->get_num_nodes();
const vector<int>& pep_aas = peptide.get_amino_acids();
const int num_pep_aas = pep_aas.size();
mass_t p_mass=0;
int aa_idx=0;
int i;
for (i=0; i<num_nodes; i++)
{
Node& node = prm->get_non_const_node(i);
const RegionalScoreModel& score_model =
regional_breakage_score_models[prm->get_charge()][prm->get_size_idx()][node.breakage.region_idx];
int in_edge_idx=NEG_INF, in_edge_variant=NEG_INF;
int out_edge_idx=NEG_INF, out_edge_variant=NEG_INF;
// cout << "N: " << node.mass << endl;
while (aa_idx<pep_aas.size() && fabs(p_mass-node.mass)>0.1)
{
p_mass += aa2mass[pep_aas[aa_idx]];
aa_idx++;
// cout << aa_idx << "\t" << p_mass << endl;
}
if (aa_idx == pep_aas.size() && i != num_nodes-1)
{
int j;
for (j=0; j<num_nodes; j++)
cout << j << "\t" << prm->get_node(j).mass << endl;
cout << endl << "PEP:" << endl;
vector<mass_t> exp_masses;
peptide.calc_expected_breakage_masses((Config *)&config,exp_masses);
for (j=0; j<exp_masses.size(); j++)
cout << j << "\t" << exp_masses[j] << endl;
cout << "Error: mismatch between nodes and peptide!" << endl;
exit(1);
}
if (node.in_edge_idxs.size()>0)
{
int j;
for (j=0; j<node.in_edge_idxs.size(); j++)
{
const int edge_idx = node.in_edge_idxs[j];
const MultiEdge& in_edge = multi_edges[edge_idx];
const int num_aa = in_edge.num_aa;
if (num_aa>aa_idx)
continue;
const int var_idx = in_edge.get_variant_idx(num_aa,&pep_aas[aa_idx-num_aa]);
if (var_idx<0)
continue;
in_edge_idx = edge_idx;
in_edge_variant = var_idx;
break;
}
}
if (node.out_edge_idxs.size()>0)
{
int j;
for (j=0; j<node.out_edge_idxs.size(); j++)
{
const int edge_idx = node.out_edge_idxs[j];
const MultiEdge& out_edge = multi_edges[edge_idx];
const int num_aa = out_edge.num_aa;
if (num_aa + aa_idx >num_pep_aas)
continue;
const int var_idx = out_edge.get_variant_idx(num_aa,&pep_aas[aa_idx]);
if (var_idx<0)
continue;
out_edge_idx = edge_idx;
out_edge_variant = var_idx;
break;
}
}
BreakageInfo info;
prm->fill_breakage_info(this,&info,i,in_edge_idx,in_edge_variant,out_edge_idx,out_edge_variant);
node.score_combos.clear();
// cout << in_edge_idx << " " << in_edge_variant << " " << out_edge_idx << " " << out_edge_variant << "\t";
info.score = score_model.score_a_single_breakage_combo(prm, node, &node.breakage, info);
node.score_combos[ScoreComboLoc(info)]=info.score;
node.score = info.score;
node.breakage.score = node.score;
// cout << node.score << endl;
}
prm->set_has_node_combo_scores(true);
}
// readFromCurFile - reads one .ms2 file
void SpectraSTMs2LibImporter::readFromFile(string& impFileName) {
ifstream fin;
if (!myFileOpen(fin, impFileName)) {
g_log->error("CREATE", "Cannot open .ms2 file \"" + impFileName + "\" for reading. File skipped.");
return;
}
g_log->log("MS2 IMPORT", "Importing .ms2 file \"" + impFileName + "\".");
if (g_verbose) {
cout << "\nImporting spectra from .ms2 library file..." << endl;
}
// start the progress count
ProgressCount pc(!g_quiet && !g_verbose, 500, 0);
pc.start("\nImporting spectra from .ms2 library file");
string line("");
unsigned int scan1 = 0;
unsigned int scan2 = 0;
double precursorMz = 0.0;
int charge = 1;
double mw = 0.0;
string dummy("");
string seq("");
string modifiedSeq("");
SpectraSTPeakList* peakList = NULL;
// looks like their cysteines are actually C[160]'s
// Peptide::addModTokenToTables("C", "Carbamidomethyl");
while (nextLine(fin, line)) {
if (line.empty()) continue;
string::size_type pos = 0;
if (line[0] == 'H') {
continue;
} else if (line[0] == 'S') {
if (peakList) {
if (peakList->getNumPeaks() == 0 || seq.empty()) {
delete peakList;
} else {
pc.increment();
if (!(modifiedSeq.empty())) seq = modifiedSeq;
Peptide* pep = new Peptide(seq, charge);
// check legality of peptide and mod strings -- will not insert later if illegal (parsing will continue anyway)
if (pep->hasUnknownMod) {
g_log->error("MS2 IMPORT", "Peptide ID with unknown modification: \"" + seq + "\". Entry skipped.");
}
if (pep->illegalPeptideStr && !pep->hasUnknownMod) {
g_log->error("MS2 IMPORT", "Illegal peptide ID string: \"" + seq + "\". Entry skipped.");
}
stringstream commentss;
commentss << "Fullname=X." << seq << ".X/" << charge;
commentss << " ScanNum=" << scan1 << '.' << scan2;
commentss << " Spec=Raw";
SpectraSTLibEntry* entry = new SpectraSTLibEntry(pep, commentss.str(), "Normal", peakList);
if (g_verbose) {
cout << "Importing record " << m_count << ": " << pep->interactStyleWithCharge() << endl;
}
m_count++;
if (passAllFilters(entry)) {
entry->annotatePeaks();
m_lib->insertEntry(entry);
}
delete (entry);
}
}
seq = "";
modifiedSeq = "";
peakList = NULL;
scan1 = atoi(nextToken(line, 1, pos, " \t\r\n", " \t\r\n").c_str());
scan2 = atoi(nextToken(line, pos, pos, " \t\r\n", " \t\r\n").c_str());
precursorMz = atof(nextToken(line, pos, pos, " \t\r\n", " \t\r\n").c_str());
} else if (line[0] == 'Z') {
charge = atoi(nextToken(line, 1, pos, " \t\r\n", " \t\r\n").c_str());
mw = atof(nextToken(line, pos, pos, " \t\r\n", " \t\r\n").c_str());
} else if (line[0] == 'D') {
dummy = nextToken(line, 1, pos, "\t\r\n", " \t\r\n");
if (dummy == "seq") {
seq = nextToken(line, pos, pos, "\r\n", " \t\r\n");
} else if (dummy == "modified seq") {
modifiedSeq = nextToken(line, pos, pos, "\r\n", " \t\r\n");
}
} else {
// should be a peak
if (!peakList) {
peakList = new SpectraSTPeakList(precursorMz, 0);
}
double mz = atof(nextToken(line, 0, pos, " \t\r\n", " \t\r\n").c_str());
float intensity = atof(nextToken(line, pos, pos, " \t\r\n", " \t\r\n").c_str());
peakList->insert(mz, intensity, "", "");
}
}
// finish last record
if (peakList) {
if (peakList->getNumPeaks() == 0 || seq.empty()) {
delete peakList;
} else {
pc.increment();
if (!(modifiedSeq.empty())) seq = modifiedSeq;
Peptide* pep = new Peptide(seq, charge);
if (pep->hasUnknownMod) {
g_log->error("MS2 IMPORT", "Peptide ID with unknown modification: \"" + seq + "\". Entry skipped.");
}
if (pep->illegalPeptideStr && !pep->hasUnknownMod) {
g_log->error("MS2 IMPORT", "Illegal peptide ID string: \"" + seq + "\". Entry skipped.");
}
stringstream commentss;
commentss << "Fullname=X." << seq << ".X/" << charge;
commentss << " ScanNum=" << scan1 << '.' << scan2;
commentss << " Spec=Raw";
SpectraSTLibEntry* entry = new SpectraSTLibEntry(pep, commentss.str(), "Normal", peakList);
if (g_verbose) {
cout << "Importing record " << m_count << ": " << pep->interactStyleWithCharge() << endl;
}
m_count++;
if (passAllFilters(entry)) {
entry->annotatePeaks();
m_lib->insertEntry(entry);
}
delete (entry);
}
}
pc.done();
}
bool InspectResultsLine::parse_from_fields(Config *config,
const vector<string>& fields)
{
if (fields.size() < 20)
{
cout<< "Error: inspect results line has " << fields.size() << ", expecting 20-22" << endl;
exit(1);
}
SpectrumFile = fields[0];
if (sscanf(fields[1].c_str(),"%d",&scan) != 1 ||
scan<0 || scan>100000000)
error("scan");
Annotation = fields[2];
Protein = fields[3];
if (sscanf(fields[4].c_str(),"%d",&Charge) != 1 ||
Charge<0 || Charge>20)
error("Charge");
if (sscanf(fields[5].c_str(),"%f",&MQScore) != 1 ||
MQScore<NEG_INF || MQScore>POS_INF)
error("MQScore");
if (sscanf(fields[6].c_str(),"%d",&Length) != 1 ||
Length<1 || Length>POS_INF)
error("Length");
if (sscanf(fields[7].c_str(),"%f",&TotalPRMScore) != 1 ||
TotalPRMScore<NEG_INF || TotalPRMScore>POS_INF)
error("TotalPRMScore");
if (sscanf(fields[8].c_str(),"%f",&MedianPRMScore) != 1 ||
MedianPRMScore<NEG_INF || MedianPRMScore>POS_INF)
error("MedianPRMScore");
if (sscanf(fields[9].c_str(),"%f",&FractionY) != 1 ||
FractionY<0 || FractionY>1000)
error("FractionY");
if (sscanf(fields[10].c_str(),"%f",&FractionB) != 1 ||
FractionB<0 || FractionB>1000)
error("FractionB");
if (sscanf(fields[11].c_str(),"%f",&Intensity) != 1 ||
Intensity<0)
error("Intensity");
if (sscanf(fields[12].c_str(),"%d",&NTT) != 1 ||
NTT<0 || NTT>3)
error("NTT");
if (sscanf(fields[13].c_str(),"%f",&p_value) != 1)
error("p_value");
if (sscanf(fields[14].c_str(),"%f",&F_Score) != 1)
error("F_Score");
if (sscanf(fields[15].c_str(),"%f",&DeltaScore) != 1)
error("DeltaScore");
if (sscanf(fields[16].c_str(),"%f",&DeltaScoreOther) != 1)
error("DeltaScoreOther");
if (sscanf(fields[17].c_str(),"%d",&RecordNumber) != 1)
error("RecordNumber");
if (sscanf(fields[18].c_str(),"%d",&DBFilePos) != 1)
error("DBFilePos");
if (sscanf(fields[19].c_str(),"%d",&SpecFilePos) != 1)
error("SpecFilePos");
if (fields.size()>20 && sscanf(fields[20].c_str(),"%f",&PrecursorMz) != 1)
error("SpecFilePos");
if (fields.size()>21 && sscanf(fields[21].c_str(),"%f",&PrecursorError) != 1)
error("SpecFilePos");
Score = MQScore;
const vector<int>& char2aa = config->get_char2aa();
const int ann_length = Annotation.length();
if ((Annotation[1] != '.') || (Annotation[ann_length-2] != '.'))
{
cout << "Error: bad annotation format: " << Annotation << endl;
cout << "Expecting X.XXXXXXXXX.X" << endl;
cout << "Ann1 : " << Annotation[1] << endl;
cout << "Ann n-2: " << Annotation[ann_length-2] << endl;
exit(1);
}
// cout << "|" << Annotation << "|" << endl;
aaBefore = char2aa[Annotation[0]];
aaAfter = char2aa[Annotation[ann_length-1]];
pep.parseFromString(config,Annotation.substr(2,ann_length-4));
return true;
}
int main(int argc, char* argv[]) {
if(argc < 5){
cerr<<"usage: peptide_analysis_testing_simple <gro-file> <num-pep> <num-ins> <base>"<<endl;
return 0;
}
ifstream gro(argv[1]);
int numPeptides = atoi(argv[2]); //number of peptides in the snapshot
int numIns = atoi(argv[3]); //number of inositols in the snapshot
string base(argv[4]);
vector<Peptide*> peptides;
vector<Inositol*> inositols;
vector<Water*> waters;
int time = 0;
double boxDims[3];
int total_bound_groups = numPeptides*16;
//assumes that max number of HB that can be made by an inositol to be 6
vector<int> distr_inos_numHB_tot(7, 0); //distribution of number of inositols over #HB
ofstream contactwat((base + "_water_contact").c_str());
//ofstream nonpolar((base + "_np_contact").c_str());
ofstream cmap((base + "_hb_contact_map").c_str());
ofstream inos((base + "_inos_contact").c_str());
//read each snapshot of the partial gro file
//build vector of peptides, inositols, detect hydrogen bonds,collect statistics
//delete memory allocated for the snapshots
while(!readGroFile(gro, peptides, inositols, waters, numPeptides, numIns, boxDims)){
#ifdef DEBUG
cout<<"################frame # "<<totalNumSnap<<" #####################"<<endl;
#endif
int* water_bound_res = new int[total_bound_groups];
//initialize all to 0
for(int i=0; i<total_bound_groups; i++){
water_bound_res[i]=0;
}
//calculate water contacts
waterContacts(peptides, inositols, waters, water_bound_res, boxDims);
//output to file
for(int i=0; i < total_bound_groups; i++){
contactwat<<water_bound_res[i]<<" ";
}
contactwat<<endl;
//de-allocate memory
delete [] water_bound_res;
Peptide* pep = peptides.at(0);
// Contact maps calculations
for(int n=0; n < numRes; n++){
double NH_pep[3], H_pep[3], O_pep[3], C_pep[3];
pep->getNH(n, NH_pep);
pep->getHofNH(n, H_pep);
pep->getO(n, O_pep);
pep->getC(n, C_pep);
for(int m=n+1; m < numRes; m++){
if(pep->isHbondedCO(m, NH_pep, H_pep, boxDims)){
cmap << n << " " << m <<endl;
}
if(pep->isHbondedNH(m, O_pep, C_pep, boxDims)){
cmap << m << " "<< n <<endl;
}
}
}
//inositol peptide contact calculations
//we only have 1 peptide in the system
for(int nres = 0; nres < numRes; nres++) {
PepGroup* bgroupNH = new PepGroup;
PepGroup* bgroupCO = new PepGroup;
for(int nins = 0; nins < numIns; nins++) {
Inositol* aInos = inositols.at(nins);
for(int noh = 0; noh < 6; noh++) {
double inosO[3], inosH[3];
aInos->getOCoords(noh,inosO);
aInos->getHCoords(noh,inosH);
if (pep->isHbondedNH(nres, inosO, inosH, boxDims)) {
//cinos<<nres<<" has "<<nins*6+noh<<" NH bound"<<endl;
bgroupNH->addPepGroup(nins,nins*6+noh,"OH");
}
if (pep->isHbondedCO(nres, inosO, inosH, boxDims)) {
//cinos<<nres<<" has "<<nins*6+noh<<" CO bound"<<endl;
bgroupCO->addPepGroup(nins,nins*6+noh,"OH");
}
}
}
pep->setBoundGroup(2*nres, bgroupNH);
pep->setBoundGroup(2*nres+1, bgroupCO);
//delete bgroupNH;
//delete bgroupCO;
}
//inosput the data computed above
for(int nbb = 0; nbb < 16; nbb++) {
PepGroup* bgroup=pep->getBoundGroup(nbb);
int numBoundGroups = bgroup->numGroups();
if(numBoundGroups){
for(int nbgroup=0; nbgroup<numBoundGroups; nbgroup++){
inos<<bgroup->getResId(nbgroup);
if(nbgroup<numBoundGroups-1){
inos<<" ";
}
}
}else{
inos<<"-";
}
if(nbb%2 == 0 && nbb < 16){
inos<<";";
}
if(nbb%2 && nbb < 15){
inos<<"|";
}
//cinos<<nbb<<" has " << bgroup->numGroups()<< " bound groups"<<endl;
}
inos<<endl;
time++;
delete_vectors(peptides, inositols, waters);
}
contactwat.close();
cmap.close();
//nonpolar.close();
inos.close();
return 0;
}
/**************************************************************************
Returns the global edit distance between two peptides.
Gap cost = 1.
d(I,L)=0
d(K,Q)=0
d(F/M*)=0
d(N,D)=0.5;
d(X,X)=0
d(X,Y)=1
***************************************************************************/
float Peptide::peptide_edit_distance(Config *config, Peptide& other_pep) const
{
int i;
vector<int> other_aa = other_pep.get_amino_acids();
const int *pep1 = &amino_acids[0];
const int pep_len1 = amino_acids.size();
const int *pep2 = &other_aa[0];
const int pep_len2 = other_aa.size();
const int max_width = 5;
const int ox_met_aa = config->get_aa_from_label(string("M+16"));
float row1[max_width*2+1], row2[max_width*2+1];
float *old_row, *new_row;
if (abs(pep_len1-pep_len2)>=max_width)
return pep_len1;
// check that no little switch of two aa can make them the same
if (pep_len1 == pep_len2)
{
int i;
int err_pos=-1;
int errs=0;
for (i=0; i<pep_len1; i++)
{
if ( (pep1[i] != pep2[i]) &&
! (((pep1[i]==Ile ||pep1[i]==Leu) && (pep2[i]==Ile || pep2[i]==Leu)) ||
((pep1[i]==Gln || pep1[i]==Lys) && (pep2[i]==Gln || pep2[i]==Lys)) ) )
{
err_pos=i;
errs++;
}
if (errs>2)
break;
}
if (errs == 0)
return 0;
if (errs == 2)
{
if ( (pep1[err_pos] == pep2[err_pos-1]) && (pep1[err_pos-1] == pep2[err_pos]))
return 1;
}
}
old_row=row1;
new_row=row2;
for (i=0; i<max_width; i++)
{
old_row[i]=9999;
old_row[i+max_width]=i;
new_row[i]=9999;
new_row[i+max_width]=9999;
}
old_row[2*max_width]=9999;
new_row[2*max_width]=9999;
int start_new_row = max_width-1;
for (i=1; i<=pep_len1; i++)
{
int j;
if (start_new_row>0)
{
new_row[start_new_row]=i;
new_row[--start_new_row]=9999;
}
else
new_row[0] = 9999;
for (j=1; j<= 2*max_width; j++)
{
int p2_pos = i + j - max_width;
if (p2_pos<1)
continue;
if (p2_pos>pep_len2)
break;
float v1,v2,v3,dxy=0;
int p1=pep1[i-1],p2=pep2[p2_pos-1];
if (p1 != p2)
{
dxy=1;
if ( ((p1==Ile || p1==Leu) && (p2==Ile || p2==Leu)) ||
((p1==Gln || p1==Lys) && (p2==Gln || p2==Lys)) )
{
dxy=0;
}
else if ( ((p1==Asn && p2==Asp) || (p1==Asp && p2==Asn)) ||
((pep1[i]==Gln && p2==Glu) || (p1==Glu && p2==Gln)) ||
((pep1[i]==Lys && p2==Glu) || (p1==Glu && p2==Lys)) ||
((pep1[i]==Ile && p2==Asn) || (p1==Asn && p2==Ile)) ||
((pep1[i]==Leu && p2==Asn) || (p1==Asn && p2==Leu)) )
{
dxy=0.5;
}
else if (ox_met_aa>0 && (( p1 == ox_met_aa && p2 == Phe) ||
( p1 == Phe && p2 == ox_met_aa)) )
{
dxy = 0;
}
}
v1= old_row[j]+dxy;
v2= new_row[j-1]+1;
v3= (p2_pos<pep_len2 && j<2*max_width) ? old_row[j+1]+1 : 9999;
new_row[j]=v1;
if (new_row[j]>v2)
new_row[j]=v2;
if (new_row[j]>v3)
new_row[j]=v3;
}
float *tmp;
tmp = old_row;
old_row = new_row;
new_row = tmp;
}
return old_row[pep_len2-pep_len1+max_width];
}