source: src/config.hpp@ 69948e

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Last change on this file since 69948e was 1a6bda, checked in by Frederik Heber <heber@…>, 15 years ago

Removed basis from config, which now resides in MpqcParser_Parameters.
  • Property mode set to 100644
File size: 3.7 KB
RevLine 
[a80fbdf]1/*
2 * config.hpp
3 *
4 * Created on: Aug 3, 2009
5 * Author: heber
6 */
7
8#ifndef CONFIG_HPP_
9#define CONFIG_HPP_
10
11using namespace std;
12
[f66195]13/*********************************************** includes ***********************************/
14
[cd4ccc]15// include config.h
16#ifdef HAVE_CONFIG_H
17#include <config.h>
18#endif
19
[f66195]20#include <string>
21
22/****************************************** forward declarations *****************************/
23
[a3fded]24class BondGraph;
25class ConfigFileBuffer;
[f66195]26class molecule;
[568be7]27class MoleculeListClass;
[f66195]28class periodentafel;
[a3fded]29class ThermoStatContainer;
[f66195]30
31/********************************************** declarations *******************************/
[a80fbdf]32
33/** The config file.
34 * The class contains all parameters that control a dft run also functions to load and save.
35 */
36class config {
37 public:
[b21a64]38 class BondGraph *BG;
[a3fded]39 class ThermoStatContainer *Thermostats;
[b21a64]40
[a80fbdf]41 int PsiType;
42 int MaxPsiDouble;
43 int PsiMaxNoUp;
44 int PsiMaxNoDown;
45 int MaxMinStopStep;
46 int InitMaxMinStopStep;
47 int ProcPEGamma;
48 int ProcPEPsi;
49 char *configname;
50 bool FastParsing;
51 double Deltat;
52
53 char *databasepath;
54
55 int DoConstrainedMD;
56 int MaxOuterStep;
57
58 private:
59 char *mainname;
60 char *defaultpath;
61 char *pseudopotpath;
62
63 int DoOutVis;
64 int DoOutMes;
65 int DoOutNICS;
66 int DoOutOrbitals;
67 int DoOutCurrent;
68 int DoFullCurrent;
69 int DoPerturbation;
70 int DoWannier;
71 int CommonWannier;
72 double SawtoothStart;
73 int VectorPlane;
74 double VectorCut;
75 int UseAddGramSch;
76 int Seed;
77
78 int OutVisStep;
79 int OutSrcStep;
80 int MaxPsiStep;
81 double EpsWannier;
82
83 int MaxMinStep;
84 double RelEpsTotalEnergy;
85 double RelEpsKineticEnergy;
86 int MaxMinGapStopStep;
87 int MaxInitMinStep;
88 double InitRelEpsTotalEnergy;
89 double InitRelEpsKineticEnergy;
90 int InitMaxMinGapStopStep;
91
92 //double BoxLength[NDIM*NDIM];
93
94 double ECut;
95 int MaxLevel;
96 int RiemannTensor;
97 int LevRFactor;
98 int RiemannLevel;
99 int Lev0Factor;
100 int RTActualUse;
101 int AddPsis;
102
103 double RCut;
104 int StructOpt;
105 int IsAngstroem;
106 int RelativeCoord;
107 int MaxTypes;
108
109
110 public:
111 config();
112 ~config();
113
[fa649a]114 int TestSyntax(const char * const filename, const periodentafel * const periode) const;
[fb73b8]115 bool Save(const char * const filename, const periodentafel * const periode, molecule * const mol) const;
116 bool SaveMPQC(const char * const filename, const molecule * const mol) const;
[568be7]117 bool SavePDB(const char * const filename, const MoleculeListClass * const MolList) const;
118 bool SavePDB(const char * const filename, const molecule * const mol) const;
119 bool SaveTREMOLO(const char * const filename, const molecule * const mol) const;
120 bool SaveTREMOLO(const char * const filename, const MoleculeListClass * const MolList) const;
121
[235bed]122 void SaveAll(char *ConfigFileName, periodentafel *periode, MoleculeListClass *molecules);
123
[a80fbdf]124 void Edit();
125 bool GetIsAngstroem() const;
126 char *GetDefaultPath() const;
[fb73b8]127 void SetDefaultPath(const char * const path);
[43dad6]128 void ParseThermostats(class ConfigFileBuffer * const fb);
[a80fbdf]129};
130
[fb73b8]131int ParseForParameter(const int verbose, ifstream * const file, const char * const name, const int sequential, const int xth, const int yth, const int type, void * value, const int repetition, const int critical);
132int ParseForParameter(const int verbose, struct ConfigFileBuffer * const FileBuffer, const char * const name, const int sequential, const int xth, const int yth, const int type, void * value, const int repetition, const int critical);
133void LoadMolecule(molecule * const &mol, struct ConfigFileBuffer * const &FileBuffer, const periodentafel * const periode, const bool FastParsing);
134void PrepareFileBuffer(const char * const filename, struct ConfigFileBuffer *&FileBuffer);
[3a9fe9]135
[a80fbdf]136#endif /* CONFIG_HPP_ */
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