source: src/Parser/PcpParser.hpp@ d3dff06

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Last change on this file since d3dff06 was 1b2d30, checked in by Frederik Heber <heber@…>, 15 years ago

Extended PcpParser, completed MpqcParser.

  • BUGFIX: ConfigFileBuffer::InitFileBuffer() did not clear istream before re-use.
  • class PcpParser
    • operator== - compares every variable by ASSERTs.
    • constructor initializes variables all to sensible values.
  • class MpqcParser
    • new function save() - calls either SaveHessian() or Save() according to flag HessianPresent.
    • new functions SaveHessian() and Save() which contain both parts of config::SaveMPQC().
    • no function load() - this functionality has not been present and is not needed right away.
  • Extended ParserUnitTest
    • new test case readwritePcpTest() - load from static string, store, load again and compare both.
    • new test case writeMpqcTest() - write a state of the world and compare to one from static string.
    • all static strings have been made static and set before all functions.
    • new string containing an example pcp config file.
    • we check whether hydrogen and oxygen are known to the world as we test with these two elements.
  • atom::OutputMPQCLine() - now takes ostream instead of ofstream.
  • config::SaveMPQC() - adapted accordingly (cast is necessary)
  • 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
24 bool operator==(const PcpParser& b) const;
25
26private:
27
28 void ParseThermostats(class ConfigFileBuffer * const fb);
29 void OutputAtoms(ostream *file, vector<atom *> &allatoms, map<int, int> &ZtoIndexMap);
30 void OutputElements(ostream *file, vector<atom *> &allatoms, map<int, int> &ZtoIndexMap);
31
32 struct StructParallelization {
33 int ProcPEGamma;
34 int ProcPEPsi;
35 } Parallelization;
36
37 /*
38 * Contains all the paths and names
39 */
40 struct StructPaths {
41 char *databasepath;
42 char *configpath;
43 char *configname;
44 char *mainname;
45 char *defaultpath;
46 char *pseudopotpath;
47 } Paths;
48
49 /*
50 * Contains all Do/Don't switches
51 */
52 struct StructSwitches {
53 int DoConstrainedMD;
54 int DoOutVis;
55 int DoOutMes;
56 int DoOutNICS;
57 int DoOutOrbitals;
58 int DoOutCurrent;
59 int DoFullCurrent;
60 int DoPerturbation;
61 int DoWannier;
62 } Switches;
63
64 /*
65 * Contains parameters regarding localization of orbitals or magnetic perturbation
66 */
67 struct StructLocalizedOrbitals {
68 int CommonWannier;
69 double SawtoothStart;
70 int VectorPlane;
71 double VectorCut;
72 int UseAddGramSch;
73 int Seed;
74 double EpsWannier;
75 } LocalizedOrbitals;
76
77 /*
78 * Contains all step count and other epsilon threshold parameters
79 */
80 struct StructStepCounts {
81 int MaxMinStopStep;
82 int InitMaxMinStopStep;
83
84 int OutVisStep;
85 int OutSrcStep;
86 int MaxPsiStep;
87
88 int MaxOuterStep;
89
90 int MaxMinStep;
91 double RelEpsTotalEnergy;
92 double RelEpsKineticEnergy;
93 int MaxMinGapStopStep;
94 int MaxInitMinStep;
95 double InitRelEpsTotalEnergy;
96 double InitRelEpsKineticEnergy;
97 int InitMaxMinGapStopStep;
98 } StepCounts;
99
100 /*
101 * Contains all parameters specific to the plane wave basis set
102 */
103 struct StructPlaneWaveSpecifics {
104 int PsiType;
105 int MaxPsiDouble;
106 int PsiMaxNoUp;
107 int PsiMaxNoDown;
108 double ECut;
109 int MaxLevel;
110 int RiemannTensor;
111 int LevRFactor;
112 int RiemannLevel;
113 int Lev0Factor;
114 int RTActualUse;
115 int AddPsis;
116 double RCut;
117 } PlaneWaveSpecifics;
118
119 bool FastParsing;
120
121 double Deltat;
122 int IsAngstroem;
123 int RelativeCoord;
124 int StructOpt;
125 int MaxTypes;
126 string basis;
127};
128
129#endif /* PCPPARSER_HPP_ */
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