Line data    Source code

       1             : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
       2             :    Copyright (c) 2011-2023 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 "core/ActionRegister.h"
      24             : 
      25             : namespace PLMD {
      26             : namespace colvar {
      27             : 
      28             : //+PLUMEDOC COLVAR VOLUME
      29             : /*
      30             : Calculate the volume the simulation box.
      31             : 
      32             : The following input tells plumed to calculate and print the volume of the system
      33             : 
      34             : ```plumed
      35             : vol: VOLUME
      36             : PRINT ARG=vol
      37             : ```
      38             : 
      39             : */
      40             : //+ENDPLUMEDOC
      41             : 
      42             : 
      43             : class Volume : public Colvar {
      44             : 
      45             : public:
      46             :   explicit Volume(const ActionOptions&);
      47             : // active methods:
      48             :   void calculate() override;
      49             : /// Register all the keywords for this action
      50             :   static void registerKeywords( Keywords& keys );
      51             : };
      52             : 
      53             : PLUMED_REGISTER_ACTION(Volume,"VOLUME")
      54             : 
      55          15 : Volume::Volume(const ActionOptions&ao):
      56          15 :   PLUMED_COLVAR_INIT(ao) {
      57             :   std::vector<AtomNumber> atoms;
      58          15 :   checkRead();
      59             : 
      60          15 :   addValueWithDerivatives();
      61          15 :   setNotPeriodic();
      62          15 :   requestAtoms(atoms);
      63          15 : }
      64             : 
      65          20 : void Volume::registerKeywords( Keywords& keys ) {
      66          20 :   Action::registerKeywords( keys );
      67          20 :   ActionWithValue::registerKeywords( keys );
      68          20 :   ActionAtomistic::registerKeywords( keys );
      69          40 :   keys.setValueDescription("scalar","the volume of simulation box");
      70          20 : }
      71             : 
      72             : 
      73             : // calculator
      74         163 : void Volume::calculate() {
      75             : 
      76         163 :   double v=getBox().determinant();
      77         163 :   setBoxDerivatives(-v*Tensor::identity());
      78         163 :   setValue         (v);
      79         163 : }
      80             : 
      81             : }
      82             : }
      83             : 
      84             : 
      85             :