source: src/Parser/PcpParser.hpp@ 43dad6

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Last change on this file since 43dad6 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: 2.5 KB
Line 
1/*
2 * PcpParser.hpp
3 *
4 * Created on: 12.06.2010
5 * Author: heber
6 */
7
8#ifndef PCPPARSER_HPP_
9#define PCPPARSER_HPP_
10
11#include <iostream>
12#include "FormatParser.hpp"
13
14/**
15 * Parser for PCP config files.
16 */
17class PcpParser : public FormatParser {
18public:
19 PcpParser();
20 ~PcpParser();
21 void load(std::istream* file);
22 void save(std::ostream* file);
23
24private:
25
26 void ParseThermostats(class ConfigFileBuffer * const fb);
27 void OutputAtoms(ostream *file, vector<atom *> &allatoms, map<int, int> &ZtoIndexMap);
28 void OutputElements(ostream *file, vector<atom *> &allatoms, map<int, int> &ZtoIndexMap);
29
30 struct StructParallelization {
31 int ProcPEGamma;
32 int ProcPEPsi;
33 } Parallelization;
34
35 /*
36 * Contains all the paths and names
37 */
38 struct StructPaths {
39 char *databasepath;
40 char *configpath;
41 char *configname;
42 char *mainname;
43 char *defaultpath;
44 char *pseudopotpath;
45 } Paths;
46
47 /*
48 * Contains all Do/Don't switches
49 */
50 struct StructSwitches {
51 int DoConstrainedMD;
52 int DoOutVis;
53 int DoOutMes;
54 int DoOutNICS;
55 int DoOutOrbitals;
56 int DoOutCurrent;
57 int DoFullCurrent;
58 int DoPerturbation;
59 int DoWannier;
60 } Switches;
61
62 /*
63 * Contains parameters regarding localization of orbitals or magnetic perturbation
64 */
65 struct StructLocalizedOrbitals {
66 int CommonWannier;
67 double SawtoothStart;
68 int VectorPlane;
69 double VectorCut;
70 int UseAddGramSch;
71 int Seed;
72 double EpsWannier;
73 } LocalizedOrbitals;
74
75 /*
76 * Contains all step count and other epsilon threshold parameters
77 */
78 struct StructStepCounts {
79 int MaxMinStopStep;
80 int InitMaxMinStopStep;
81
82 int OutVisStep;
83 int OutSrcStep;
84 int MaxPsiStep;
85
86 int MaxOuterStep;
87
88 int MaxMinStep;
89 double RelEpsTotalEnergy;
90 double RelEpsKineticEnergy;
91 int MaxMinGapStopStep;
92 int MaxInitMinStep;
93 double InitRelEpsTotalEnergy;
94 double InitRelEpsKineticEnergy;
95 int InitMaxMinGapStopStep;
96 } StepCounts;
97
98 /*
99 * Contains all parameters specific to the plane wave basis set
100 */
101 struct StructPlaneWaveSpecifics {
102 int PsiType;
103 int MaxPsiDouble;
104 int PsiMaxNoUp;
105 int PsiMaxNoDown;
106 double ECut;
107 int MaxLevel;
108 int RiemannTensor;
109 int LevRFactor;
110 int RiemannLevel;
111 int Lev0Factor;
112 int RTActualUse;
113 int AddPsis;
114 double RCut;
115 } PlaneWaveSpecifics;
116
117 bool FastParsing;
118
119 double Deltat;
120 int IsAngstroem;
121 int RelativeCoord;
122 int StructOpt;
123 int MaxTypes;
124 string basis;
125};
126
127#endif /* PCPPARSER_HPP_ */
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