diff --git a/src/colvar/Volume.cpp b/src/colvar/Volume.cpp index b022c75569b2215dc33149e512fe61dd343da9b8..abfdfe1c7a818a64400a965ccdf6cdb8d948025d 100644 --- a/src/colvar/Volume.cpp +++ b/src/colvar/Volume.cpp @@ -47,7 +47,6 @@ PRINT ARG=vol class Volume : public Colvar { - bool components; public: Volume(const ActionOptions&); @@ -60,16 +59,11 @@ public: PLUMED_REGISTER_ACTION(Volume,"VOLUME") Volume::Volume(const ActionOptions&ao): -PLUMED_COLVAR_INIT(ao), -components(false) +PLUMED_COLVAR_INIT(ao) { std::vector<AtomNumber> atoms; - parseFlag("COMPONENTS",components); checkRead(); - if(components){ -// todo - } addValueWithDerivatives(); setNotPeriodic(); requestAtoms(atoms); } @@ -78,16 +72,11 @@ void Volume::registerKeywords( Keywords& keys ){ Action::registerKeywords( keys ); ActionWithValue::registerKeywords( keys ); ActionAtomistic::registerKeywords( keys ); -// keys.remove("NUMERICAL_DERIVATIVES"); - keys.addFlag("COMPONENTS",false,"use xx, yy, zz, alpha, beta, gamma as the colvars rather than the box volume"); } // calculator void Volume::calculate(){ - if(components){ -// todo - }; double v=getBox().determinant(); setBoxDerivatives(-v*Tensor::identity());