source: src/ThermoStatContainer.cpp@ 994713

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Last change on this file since 994713 was bcf653, checked in by Frederik Heber <heber@…>, 15 years ago

Added copyright note to each .cpp file and an extensive one to builder.cpp.
  • Property mode set to 100644
File size: 1.7 KB
RevLine 
[bcf653]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
[a3fded]8/*
9 * ThermoStatContainer.cpp
10 *
11 * Created on: 12.06.2010
12 * Author: heber
13 */
14
[bf3817]15// include config.h
16#ifdef HAVE_CONFIG_H
17#include <config.h>
18#endif
19
[bbbad5]20#include "Helpers/MemDebug.hpp"
21
[a3fded]22#include <cstring>
23
24#include "ConfigFileBuffer.hpp"
25#include "config.hpp"
[952f38]26#include "Helpers/Log.hpp"
[a3fded]27#include "ThermoStatContainer.hpp"
[952f38]28#include "Helpers/Verbose.hpp"
[a3fded]29
30/** Constructor for class ThermoStatContainer.
31 *
32 */
[97b825]33ThermoStatContainer::ThermoStatContainer() :
34 Thermostat(4),
35 ThermostatImplemented(NULL),
36 ThermostatNames(NULL),
37 TempFrequency(2.5),
38 alpha(0.),
39 HooverMass(0.),
40 TargetTemp(0.00095004455),
41 ScaleTempStep(25)
[a3fded]42{
43 ThermostatImplemented = new int[MaxThermostats];
44 ThermostatNames = new char *[MaxThermostats];
45 for (int j=0;j<MaxThermostats;j++)
46 ThermostatNames[j] = new char[12];
47
48 strcpy(ThermostatNames[0],"None");
49 ThermostatImplemented[0] = 1;
50 strcpy(ThermostatNames[1],"Woodcock");
51 ThermostatImplemented[1] = 1;
52 strcpy(ThermostatNames[2],"Gaussian");
53 ThermostatImplemented[2] = 1;
54 strcpy(ThermostatNames[3],"Langevin");
55 ThermostatImplemented[3] = 1;
56 strcpy(ThermostatNames[4],"Berendsen");
57 ThermostatImplemented[4] = 1;
58 strcpy(ThermostatNames[5],"NoseHoover");
59 ThermostatImplemented[5] = 1;
60}
61
62/** Destructor for Class ThermoStatContainer.
63 *
64 */
65ThermoStatContainer::~ThermoStatContainer()
66{
67 delete[](ThermostatImplemented);
68 for (int j=0;j<MaxThermostats;j++)
69 delete[](ThermostatNames[j]);
70 delete[](ThermostatNames);
71}
72
73
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