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Commit 2b52aec2 authored by Giovanni Bussi's avatar Giovanni Bussi
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Removed COMPONENTS from VOLUME

They were not implemented. A separate colvar (CELL) is coming soon
parent 5793786c
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......@@ -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());
......
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