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Volume.cpp
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Volume.cpp
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/* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Copyright (c) 2011-2019 The plumed team
(see the PEOPLE file at the root of the distribution for a list of names)
See http://www.plumed.org for more information.
This file is part of plumed, version 2.
plumed is free software: you can redistribute it and/or modify
it under the terms of the GNU Lesser General Public License as published by
the Free Software Foundation, either version 3 of the License, or
(at your option) any later version.
plumed is distributed in the hope that it will be useful,
but WITHOUT ANY WARRANTY; without even the implied warranty of
MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
GNU Lesser General Public License for more details.
You should have received a copy of the GNU Lesser General Public License
along with plumed. If not, see <http://www.gnu.org/licenses/>.
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
#include "Colvar.h"
#include "ActionRegister.h"
#include <string>
#include <cmath>
using namespace std;
namespace PLMD {
namespace colvar {
//+PLUMEDOC COLVAR VOLUME
/*
Calculate the volume of the simulation box.
\par Examples
The following input tells plumed to print the volume of the system
\plumedfile
vol: VOLUME
PRINT ARG=vol
\endplumedfile
*/
//+ENDPLUMEDOC
class Volume : public Colvar {
public:
explicit Volume(const ActionOptions&);
// active methods:
virtual void calculate();
/// Register all the keywords for this action
static void registerKeywords( Keywords& keys );
};
PLUMED_REGISTER_ACTION(Volume,"VOLUME")
Volume::Volume(const ActionOptions&ao):
PLUMED_COLVAR_INIT(ao)
{
std::vector<AtomNumber> atoms;
checkRead();
addValueWithDerivatives(); setNotPeriodic();
requestAtoms(atoms);
}
void Volume::registerKeywords( Keywords& keys ) {
Action::registerKeywords( keys );
ActionWithValue::registerKeywords( keys );
ActionAtomistic::registerKeywords( keys );
}
// calculator
void Volume::calculate() {
double v=getBox().determinant();
setBoxDerivatives(-v*Tensor::identity());
setValue (v);
}
}
}