source: src/Actions/AnalysisAction/CalculateCellVolumeAction.cpp@ abae35

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Last change on this file since abae35 was 54088a, checked in by Frederik Heber <heber@…>, 13 years ago

Added first Reaction named CalculateCellVolumeAction.
  • Property mode set to 100644
File size: 1.2 KB
Line 
1/*
2 * Project: MoleCuilder
3 * Description: creates and alters molecular systems
4 * Copyright (C) 2010 University of Bonn. All rights reserved.
5 * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
6 */
7
8/*
9 * CalculateCellVolumeAction.cpp
10 *
11 * Created on: Oct 12, 2011
12 * Author: heber
13 */
14
15// include config.h
16#ifdef HAVE_CONFIG_H
17#include <config.h>
18#endif
19
20#include "CodePatterns/MemDebug.hpp"
21
22#include "CodePatterns/Log.hpp"
23
24#include "Box.hpp"
25#include "LinearAlgebra/RealSpaceMatrix.hpp"
26#include "World.hpp"
27
28#include <iostream>
29#include <string>
30
31#include "CalculateCellVolumeAction.hpp"
32
33using namespace MoleCuilder;
34
35// and construct the stuff
36#include "CalculateCellVolumeAction.def"
37#include "Reaction_impl_pre.hpp"
38
39#include "Reaction_impl.hpp"
40
41/** =========== define the function ====================== */
42double * AnalysisCalculateCellVolumeAction::doCalc() {
43 // calculate volume from Box
44 Box &B = World::getInstance().getDomain();
45 const RealSpaceMatrix &M = B.getM();
46 const double volume = M.determinant();
47
48 LOG(0, "RESULT: The current box volume is " << volume << ".");
49
50 return (new double(volume));
51}
52/** =========== end of function ====================== */
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