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Commit 9956fb60 authored by Gareth Tribello's avatar Gareth Tribello Committed by Carlo Camilloni
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Added nopbc in multi-drmsd metric

See #200
parent c9c8353f
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...@@ -50,6 +50,7 @@ void MultiDomainRMSD::read( const PDB& pdb ){ ...@@ -50,6 +50,7 @@ void MultiDomainRMSD::read( const PDB& pdb ){
double lower=0.0, upper=std::numeric_limits<double>::max( ); double lower=0.0, upper=std::numeric_limits<double>::max( );
parse("LOWER_CUTOFF",lower,true); parse("LOWER_CUTOFF",lower,true);
parse("UPPER_CUTOFF",upper,true); parse("UPPER_CUTOFF",upper,true);
bool nopbc=false; parseFlag("NOPBC",nopbc);
for(unsigned i=1;i<=nblocks;++i){ for(unsigned i=1;i<=nblocks;++i){
Tools::convert(i,num); Tools::convert(i,num);
...@@ -57,6 +58,7 @@ void MultiDomainRMSD::read( const PDB& pdb ){ ...@@ -57,6 +58,7 @@ void MultiDomainRMSD::read( const PDB& pdb ){
parse("TYPE"+num, ftype ); parse("TYPE"+num, ftype );
parse("LOWER_CUTOFF"+num,lower,true); parse("LOWER_CUTOFF"+num,lower,true);
parse("UPPER_CUTOFF"+num,upper,true); parse("UPPER_CUTOFF"+num,upper,true);
nopbc=false; parseFlag("NOPBC"+num,nopbc);
} }
domains.push_back( metricRegister().create<SingleDomainRMSD>( ftype ) ); domains.push_back( metricRegister().create<SingleDomainRMSD>( ftype ) );
positions.resize( blocks[i] - blocks[i-1] ); positions.resize( blocks[i] - blocks[i-1] );
...@@ -69,7 +71,7 @@ void MultiDomainRMSD::read( const PDB& pdb ){ ...@@ -69,7 +71,7 @@ void MultiDomainRMSD::read( const PDB& pdb ){
displace[n]=pdb.getBeta()[j]; displace[n]=pdb.getBeta()[j];
n++; n++;
} }
domains[i-1]->setBoundsOnDistances( true, lower, upper ); // Currently no option for nopbc domains[i-1]->setBoundsOnDistances( !nopbc, lower, upper );
domains[i-1]->setReferenceAtoms( positions, align, displace ); domains[i-1]->setReferenceAtoms( positions, align, displace );
domains[i-1]->setupRMSDObject(); domains[i-1]->setupRMSDObject();
......
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