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Commit b15dd88a authored by Giovanni Bussi's avatar Giovanni Bussi
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Added a missing check.

This is required to report errors with weights set to zero by mistake.

Related to #247
parent d2dedc69
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...@@ -52,6 +52,9 @@ void SingleDomainRMSD::setReferenceAtoms( const std::vector<Vector>& conf, const ...@@ -52,6 +52,9 @@ void SingleDomainRMSD::setReferenceAtoms( const std::vector<Vector>& conf, const
double wa=0, wd=0; double wa=0, wd=0;
for(unsigned i=0; i<conf.size(); ++i) { wa+=align_in[i]; wd+=displace_in[i]; } for(unsigned i=0; i<conf.size(); ++i) { wa+=align_in[i]; wd+=displace_in[i]; }
plumed_massert(wa>epsilon,"It looks like weights used for alignment are zero. Check your reference PDB file.");
plumed_massert(wd>epsilon,"It looks like weights used for displacement are zero. Check your reference PDB file.");
Vector center; Vector center;
for(unsigned i=0; i<conf.size(); ++i) { for(unsigned i=0; i<conf.size(); ++i) {
align[i]=align_in[i] / wa; displace[i]=displace_in[i] / wd; align[i]=align_in[i] / wa; displace[i]=displace_in[i] / wd;
......
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