Line data Source code
1 : /* +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
2 : Copyright (c) 2011-2018 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 : \verbatim
41 : VOLUME LABEL=vol
42 : PRINT ARG=vol
43 : \endverbatim
44 : (See also \ref PRINT).
45 :
46 : */
47 : //+ENDPLUMEDOC
48 :
49 :
50 18 : class Volume : public Colvar {
51 :
52 : public:
53 : explicit Volume(const ActionOptions&);
54 : // active methods:
55 : virtual void calculate();
56 : /// Register all the keywords for this action
57 : static void registerKeywords( Keywords& keys );
58 : };
59 :
60 2532 : PLUMED_REGISTER_ACTION(Volume,"VOLUME")
61 :
62 9 : Volume::Volume(const ActionOptions&ao):
63 9 : PLUMED_COLVAR_INIT(ao)
64 : {
65 9 : std::vector<AtomNumber> atoms;
66 9 : checkRead();
67 :
68 9 : addValueWithDerivatives(); setNotPeriodic();
69 9 : requestAtoms(atoms);
70 9 : }
71 :
72 10 : void Volume::registerKeywords( Keywords& keys ) {
73 10 : Action::registerKeywords( keys );
74 10 : ActionWithValue::registerKeywords( keys );
75 10 : ActionAtomistic::registerKeywords( keys );
76 10 : }
77 :
78 :
79 : // calculator
80 148 : void Volume::calculate() {
81 :
82 148 : double v=getBox().determinant();
83 148 : setBoxDerivatives(-v*Tensor::identity());
84 148 : setValue (v);
85 148 : }
86 :
87 : }
88 2523 : }
89 :
90 :
91 :
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