From 9956fb60e43262a1ca4c5ec07d2492d122484d88 Mon Sep 17 00:00:00 2001
From: Gareth Tribello <gareth.tribello@gmail.com>
Date: Sat, 22 Oct 2016 18:54:34 +0100
Subject: [PATCH] Added nopbc in multi-drmsd metric
See #200
---
src/reference/MultiDomainRMSD.cpp | 4 +++-
1 file changed, 3 insertions(+), 1 deletion(-)
diff --git a/src/reference/MultiDomainRMSD.cpp b/src/reference/MultiDomainRMSD.cpp
index 703af4ae6..b66a620ee 100644
--- a/src/reference/MultiDomainRMSD.cpp
+++ b/src/reference/MultiDomainRMSD.cpp
@@ -50,6 +50,7 @@ void MultiDomainRMSD::read( const PDB& pdb ){
double lower=0.0, upper=std::numeric_limits<double>::max( );
parse("LOWER_CUTOFF",lower,true);
parse("UPPER_CUTOFF",upper,true);
+ bool nopbc=false; parseFlag("NOPBC",nopbc);
for(unsigned i=1;i<=nblocks;++i){
Tools::convert(i,num);
@@ -57,6 +58,7 @@ void MultiDomainRMSD::read( const PDB& pdb ){
parse("TYPE"+num, ftype );
parse("LOWER_CUTOFF"+num,lower,true);
parse("UPPER_CUTOFF"+num,upper,true);
+ nopbc=false; parseFlag("NOPBC"+num,nopbc);
}
domains.push_back( metricRegister().create<SingleDomainRMSD>( ftype ) );
positions.resize( blocks[i] - blocks[i-1] );
@@ -69,7 +71,7 @@ void MultiDomainRMSD::read( const PDB& pdb ){
displace[n]=pdb.getBeta()[j];
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]->setupRMSDObject();
--
GitLab