// Action_NativeContacts::WriteContacts()
void Action_NativeContacts::WriteContacts(contactListType& ContactsIn, bool isNative) {
if (ContactsIn.empty()) return;
// Map of residue pairs to total contact values.
typedef std::map<Cpair, resContact> resContactMap;
resContactMap ResContacts;
std::pair<resContactMap::iterator, bool> ret;
// Normalize native contacts. Place them into an array where they will
// be sorted. Sum up total contact over residue pairs.
std::vector<contactType> sortedList;
for (contactListType::iterator it = ContactsIn.begin();
it != ContactsIn.end(); ++it)
{
it->second.Finalize();
sortedList.push_back( it->second );
ret = ResContacts.insert( Rpair(Cpair(it->second.Res1(),it->second.Res2()),
resContact(it->second.Nframes(), it->second.DataPtr())) );
if (!ret.second) // residue pair exists, update it.
ret.first->second.Increment( it->second.Nframes(), it->second.DataPtr() );
}
std::sort( sortedList.begin(), sortedList.end() );
// Place residue pairs into an array to be sorted.
std::vector<Rpair> ResList;
for (resContactMap::const_iterator it = ResContacts.begin(); it != ResContacts.end(); ++it)
{
ResList.push_back( *it );
if (Rseries_ != NO_RESSERIES) {
const char* resDsAspect;
std::string lprefix = "";
if (isNative)
resDsAspect = "NCRES";
else {
resDsAspect = "NNRES";
lprefix = "nn_";
}
// Ensure r1 < r2 so we can calculate a unique index for residue pairs
// that can match between native/non-native contacts
int r1, r2;
if (it->first.second < it->first.first) {
r1 = it->first.second;
r2 = it->first.first;
} else {
r1 = it->first.first;
r2 = it->first.second;
}
int ridx = (r2 * CurrentParm_->Nres()) + r1;
std::string legend(lprefix +
CurrentParm_->TruncResNameNum(r1) + "_" +
CurrentParm_->TruncResNameNum(r2));
MetaData md(numnative_->Meta().Name(), resDsAspect, ridx);
md.SetLegend( legend );
DataSet_integer* ds = (DataSet_integer*)masterDSL_->AddSet(DataSet::INTEGER, md);
if (ds != 0) {
ds->Allocate(DataSet::SizeArray(1, nframes_));
if (seriesRout_ != 0) seriesRout_->AddDataSet( ds );
// All series will be the same size thanks to UpdateSeries()
for (unsigned int f = 0; f != nframes_; f++) {
int total_present = 0;
for (DSarray::const_iterator set = it->second.Sets().begin();
set != it->second.Sets().end(); ++set)
total_present += (*(*set))[f];
if (Rseries_ == RES_PRESENT && total_present > 0) total_present = 1;
ds->AddElement( total_present );
}
}
}
}
std::sort( ResList.begin(), ResList.end(), res_cmp() );
// Print out total fraction frames for residue pairs.
const char* ctitle;
if (isNative)
ctitle = "Contacts";
else
ctitle = "nnContacts";
rfile_->Printf("%-8s %8s %10s %10s\n", "#Res1", "#Res2", "TotalFrac", ctitle);
//for (resContactMap::const_iterator it = ResContacts.begin(); it != ResContacts.end(); ++it)
for (std::vector<Rpair>::const_iterator it = ResList.begin();
it != ResList.end(); ++it)
rfile_->Printf("%-8i %8i %10g %10i\n", it->first.first+1, it->first.second+1,
(double)it->second.Nframes()/(double)nframes_,
it->second.Ncontacts());
// Print out sorted atom contacts.
cfile_->Printf("%-8s %20s %8s %8s %8s %8s\n", "#", "Contact", "Nframes", "Frac.", "Avg", "Stdev");
unsigned int num = 1;
for (std::vector<contactType>::const_iterator NC = sortedList.begin();
NC != sortedList.end(); ++NC, ++num)
{
double fracPresent = (double)NC->Nframes() / (double)nframes_;
cfile_->Printf("%8u %20s %8i %8.3g %8.3g %8.3g\n", num, NC->id(),
NC->Nframes(), fracPresent, NC->Avg(), NC->Stdev());
}
}
