void CChart::HandleMessage(SGUIMessage& Message)
{
// TODO: implement zoom
switch (Message.type)
{
case GUIM_SETTINGS_UPDATED:
{
UpdateSeries();
break;
}
}
}
int Action_NativeContacts::SyncAction() {
// Make sure all time series are updated at this point.
UpdateSeries();
// Get total number of frames.
int N = (int)nframes_;
int total_frames;
trajComm_.ReduceMaster( &total_frames, &N, 1, MPI_INT, MPI_SUM );
if (trajComm_.Master())
nframes_ = (unsigned int)total_frames;
// Should have the same number of contacts on each thread since reference is shared.
for (contactListType::iterator it = nativeContacts_.begin(); it != nativeContacts_.end(); ++it)
{
double total[3], buf[3];
buf[0] = it->second.Avg();
buf[1] = it->second.Stdev();
buf[2] = (double)it->second.Nframes();
trajComm_.ReduceMaster( total, buf, 3, MPI_DOUBLE, MPI_SUM );
if (trajComm_.Master())
it->second.SetValues( total[0], total[1], (int)total[2] );
}
return 0;
}
// Action_NativeContacts::Print()
void Action_NativeContacts::Print() {
if (nativeMap_ != 0) {
// Normalize maps by number of frames.
double norm = 1.0 / (double)nframes_;
for (DataSet_MatrixDbl::iterator m = nativeMap_->begin(); m != nativeMap_->end(); ++m)
*m *= norm;
for (DataSet_MatrixDbl::iterator m = nonnatMap_->begin(); m != nonnatMap_->end(); ++m)
*m *= norm;
}
// Ensure all series have been updated for all frames.
UpdateSeries();
if (!cfile_->IsStream()) {
mprintf(" CONTACTS: %s: Writing native contacts to file '%s'\n",
numnative_->Meta().Name().c_str(), cfile_->Filename().full());
cfile_->Printf("# Contacts: %s\n", numnative_->Meta().Name().c_str());
cfile_->Printf("# Native contacts determined from mask '%s'", Mask1_.MaskString());
if (Mask2_.MaskStringSet())
cfile_->Printf(" and mask '%s'", Mask2_.MaskString());
cfile_->Printf("\n");
} else
mprintf(" CONTACTS: %s\n", numnative_->Meta().Name().c_str());
WriteContacts( nativeContacts_, true );
if (saveNonNative_) {
if (!cfile_->IsStream()) {
mprintf(" %s: Writing non-native contacts to file '%s'\n",
numnative_->Meta().Name().c_str(), cfile_->Filename().full());
cfile_->Printf("# Non-native Contacts: %s\n", numnative_->Meta().Name().c_str());
} else
mprintf(" ------- Non-native %s -------\n", numnative_->Meta().Name().c_str());
WriteContacts( nonNativeContacts_, false );
}
// Break down contacts by atom, write to PDB.
if (pfile_ != 0)
WriteContactPDB( nativeContacts_, pfile_ );
if (nfile_ != 0)
WriteContactPDB( nonNativeContacts_, nfile_ );
}
