diff --git a/src/crystallization/InterMolecularTorsions.cpp b/src/crystallization/InterMolecularTorsions.cpp index 15467d658153c012529edcffa29532734cd0f5d7..9f57725e889862b9afb7dc5c6b6fda8f8d077ac2 100644 --- a/src/crystallization/InterMolecularTorsions.cpp +++ b/src/crystallization/InterMolecularTorsions.cpp @@ -39,7 +39,7 @@ Calculate torsions between axis of adjacent molecules namespace PLMD { namespace crystallization { -class InterMolecularTorsions : public MultiColvarFunction { +class InterMolecularTorsions : public multicolvar::MultiColvarFunction { private: /// The switching function that tells us if atoms are close enough together SwitchingFunction switchingFunction; @@ -47,9 +47,9 @@ public: static void registerKeywords( Keywords& keys ); explicit InterMolecularTorsions(const ActionOptions&); /// Do the stuff with the switching functions - double calculateWeight( const unsigned& taskCode, const double& weight, AtomValuePack& myatoms ) const ; + double calculateWeight( const unsigned& taskCode, const double& weight, multicolvar::AtomValuePack& myatoms ) const ; /// Actually do the calculation - double compute( const unsigned& tindex, AtomValuePack& myatoms ) const ; + double compute( const unsigned& tindex, multicolvar::AtomValuePack& myatoms ) const ; /// Is the variable periodic bool isPeriodic(){ return true; } void retrieveDomain( std::string& min, std::string& max ){ min="-pi"; max="+pi"; } @@ -112,7 +112,7 @@ MultiColvarFunction(ao) readVesselKeywords(); } -double InterMolecularTorsions::calculateWeight( const unsigned& taskCode, const double& weight, AtomValuePack& myatoms ) const { +double InterMolecularTorsions::calculateWeight( const unsigned& taskCode, const double& weight, multicolvar::AtomValuePack& myatoms ) const { Vector distance = getSeparation( myatoms.getPosition(0), myatoms.getPosition(1) ); double dfunc, sw = switchingFunction.calculateSqr( distance.modulo2(), dfunc ); @@ -124,7 +124,7 @@ double InterMolecularTorsions::calculateWeight( const unsigned& taskCode, const return sw; } -double InterMolecularTorsions::compute( const unsigned& tindex, AtomValuePack& myatoms ) const { +double InterMolecularTorsions::compute( const unsigned& tindex, multicolvar::AtomValuePack& myatoms ) const { Vector v1, v2, dv1, dv2, dconn, conn = getSeparation( myatoms.getPosition(0), myatoms.getPosition(1) ); // Retrieve vectors