Line data    Source code

       1             : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       2             :    Copyright (c) 2011-2020 The plumed team
       3             :    (see the PEOPLE file at the root of the distribution for a list of names)
       4             : 
       5             :    See http://www.plumed.org for more information.
       6             : 
       7             :    This file is part of plumed, version 2.
       8             : 
       9             :    plumed is free software: you can redistribute it and/or modify
      10             :    it under the terms of the GNU Lesser General Public License as published by
      11             :    the Free Software Foundation, either version 3 of the License, or
      12             :    (at your option) any later version.
      13             : 
      14             :    plumed is distributed in the hope that it will be useful,
      15             :    but WITHOUT ANY WARRANTY; without even the implied warranty of
      16             :    MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
      17             :    GNU Lesser General Public License for more details.
      18             : 
      19             :    You should have received a copy of the GNU Lesser General Public License
      20             :    along with plumed.  If not, see <http://www.gnu.org/licenses/>.
      21             : +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ */
      22             : #include "Colvar.h"
      23             : #include "ActionRegister.h"
      24             : 
      25             : #include <string>
      26             : #include <cmath>
      27             : 
      28             : using namespace std;
      29             : 
      30             : namespace PLMD {
      31             : namespace colvar {
      32             : 
      33             : //+PLUMEDOC COLVAR VOLUME
      34             : /*
      35             : Calculate the volume of the simulation box.
      36             : 
      37             : \par Examples
      38             : 
      39             : The following input tells plumed to print the volume of the system
      40             : \plumedfile
      41             : vol: VOLUME
      42             : PRINT ARG=vol
      43             : \endplumedfile
      44             : 
      45             : */
      46             : //+ENDPLUMEDOC
      47             : 
      48             : 
      49          18 : class Volume : public Colvar {
      50             : 
      51             : public:
      52             :   explicit Volume(const ActionOptions&);
      53             : // active methods:
      54             :   virtual void calculate();
      55             : /// Register all the keywords for this action
      56             :   static void registerKeywords( Keywords& keys );
      57             : };
      58             : 
      59        7374 : PLUMED_REGISTER_ACTION(Volume,"VOLUME")
      60             : 
      61           9 : Volume::Volume(const ActionOptions&ao):
      62           9 :   PLUMED_COLVAR_INIT(ao)
      63             : {
      64             :   std::vector<AtomNumber> atoms;
      65           9 :   checkRead();
      66             : 
      67           9 :   addValueWithDerivatives(); setNotPeriodic();
      68           9 :   requestAtoms(atoms);
      69           9 : }
      70             : 
      71          10 : void Volume::registerKeywords( Keywords& keys ) {
      72          10 :   Action::registerKeywords( keys );
      73          10 :   ActionWithValue::registerKeywords( keys );
      74          10 :   ActionAtomistic::registerKeywords( keys );
      75          10 : }
      76             : 
      77             : 
      78             : // calculator
      79         148 : void Volume::calculate() {
      80             : 
      81         148 :   double v=getBox().determinant();
      82         296 :   setBoxDerivatives(-v*Tensor::identity());
      83         148 :   setValue         (v);
      84         148 : }
      85             : 
      86             : }
      87        5517 : }
      88             : 
      89             : 
      90             :