source: src/config.hpp@ 2f40c0e

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Last change on this file since 2f40c0e was 43dad6, checked in by Frederik Heber <heber@…>, 15 years ago

Introducing (but not yet incorporated) FormatParser specializations for MPQC and PCP config files.

  • new modules MpqcParser.[ch]pp and PcpParser.[ch]pp.
  • class MpqcParser:
    • just a skeleton so far
  • class PcpParser:
    • load and save basically adapted from config::Load and config::Save.
    • new functions OutputAtoms() and OutputElements() from molecule::Output() and molecule::CheckOut().
    • ne function ParseThermostats() - as the parsing is specific to the format it should be handled by the FormatParser, not bz ThermoStatContainer.
    • most of the variables from config placed into struct to put them into groups (for later splitting up load&save into subfunctions).
  • new overload ConfigFileBuffer::InitFileBuffer() accepting streams (FormatParser works on streams, config still with filenames).
  • World: new member Thermostats which contains all thermostat parameters with getter function.
  • ThermoStatContainer::ParseThermostats() moved over to PcpParser and re-introduced in config.
  • atom::OutputArrayIndexed() now works on ostream, not ofstream.
  • molecule::Output() adapted to ostream change.
  • Property mode set to 100644
File size: 4.1 KB
Line 
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
13/*********************************************** includes ***********************************/
14
15// include config.h
16#ifdef HAVE_CONFIG_H
17#include <config.h>
18#endif
19
20#include <string>
21
22/****************************************** forward declarations *****************************/
23
24class BondGraph;
25class ConfigFileBuffer;
26class molecule;
27class MoleculeListClass;
28class periodentafel;
29class ThermoStatContainer;
30
31/********************************************** declarations *******************************/
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:
38 class BondGraph *BG;
39 class ThermoStatContainer *Thermostats;
40
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 *configpath;
50 char *configname;
51 bool FastParsing;
52 double Deltat;
53 string basis;
54
55 char *databasepath;
56
57 int DoConstrainedMD;
58 int MaxOuterStep;
59
60 private:
61 char *mainname;
62 char *defaultpath;
63 char *pseudopotpath;
64
65 int DoOutVis;
66 int DoOutMes;
67 int DoOutNICS;
68 int DoOutOrbitals;
69 int DoOutCurrent;
70 int DoFullCurrent;
71 int DoPerturbation;
72 int DoWannier;
73 int CommonWannier;
74 double SawtoothStart;
75 int VectorPlane;
76 double VectorCut;
77 int UseAddGramSch;
78 int Seed;
79
80 int OutVisStep;
81 int OutSrcStep;
82 int MaxPsiStep;
83 double EpsWannier;
84
85 int MaxMinStep;
86 double RelEpsTotalEnergy;
87 double RelEpsKineticEnergy;
88 int MaxMinGapStopStep;
89 int MaxInitMinStep;
90 double InitRelEpsTotalEnergy;
91 double InitRelEpsKineticEnergy;
92 int InitMaxMinGapStopStep;
93
94 //double BoxLength[NDIM*NDIM];
95
96 double ECut;
97 int MaxLevel;
98 int RiemannTensor;
99 int LevRFactor;
100 int RiemannLevel;
101 int Lev0Factor;
102 int RTActualUse;
103 int AddPsis;
104
105 double RCut;
106 int StructOpt;
107 int IsAngstroem;
108 int RelativeCoord;
109 int MaxTypes;
110
111
112 public:
113 config();
114 ~config();
115
116 int TestSyntax(const char * const filename, const periodentafel * const periode) const;
117 void Load(const char * const filename, const string &BondGraphFileName, const periodentafel * const periode, MoleculeListClass * const &MolList);
118 void LoadOld(const char * const filename, const string &BondGraphFileName, const periodentafel * const periode, MoleculeListClass * const &MolList);
119 void RetrieveConfigPathAndName(const string filename);
120 bool Save(const char * const filename, const periodentafel * const periode, molecule * const mol) const;
121 bool SaveMPQC(const char * const filename, const molecule * const mol) const;
122 bool SavePDB(const char * const filename, const MoleculeListClass * const MolList) const;
123 bool SavePDB(const char * const filename, const molecule * const mol) const;
124 bool SaveTREMOLO(const char * const filename, const molecule * const mol) const;
125 bool SaveTREMOLO(const char * const filename, const MoleculeListClass * const MolList) const;
126
127 void SaveAll(char *ConfigFileName, periodentafel *periode, MoleculeListClass *molecules);
128
129 void Edit();
130 bool GetIsAngstroem() const;
131 char *GetDefaultPath() const;
132 void SetDefaultPath(const char * const path);
133 void ParseThermostats(class ConfigFileBuffer * const fb);
134};
135
136int 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);
137int 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);
138void LoadMolecule(molecule * const &mol, struct ConfigFileBuffer * const &FileBuffer, const periodentafel * const periode, const bool FastParsing);
139void PrepareFileBuffer(const char * const filename, struct ConfigFileBuffer *&FileBuffer);
140
141#endif /* CONFIG_HPP_ */
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