source: src/Parser/PcpParser.hpp@ 561b94

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Last change on this file since 561b94 was fac58f, checked in by Frederik Heber <heber@…>, 10 years ago

Converted FormatParser::save() to using vector of const atom ptrs.

  • required to change all save() functions in all parsers.
  • Property mode set to 100644
File size: 3.8 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 config.h
12#ifdef HAVE_CONFIG_H
13#include <config.h>
14#endif
15
16#include <iosfwd>
17#include <map>
18#include <string>
19#include <vector>
20
21#include "FormatParser.hpp"
22#include "FormatParserTrait.hpp"
23#include "FormatParserInterface.hpp"
24#include "FormatParser_common.hpp"
25#include "ParserTypes.hpp"
26
27class atom;
28
29// declaration of specialized FormatParserTrait
30template<>
31struct FormatParserTrait<pcp>
32{
33 //!> Name of the parser
34 static const std::string name;
35 //!> suffix of the files the parser understands to read and write
36 static const std::string suffix;
37 //!> ParserTypes enumeration for the parser
38 static const enum ParserTypes type;
39};
40
41/**
42 * Parser for PCP config files.
43 */
44template <>
45class FormatParser< pcp > : virtual public FormatParserInterface, public FormatParser_common
46{
47public:
48 FormatParser();
49 virtual ~FormatParser();
50 void load(std::istream* file);
51 void save(std::ostream* file, const std::vector<const atom *> &atoms);
52
53 bool operator==(const FormatParser< pcp >& b) const;
54
55private:
56
57 void ParseThermostats(class ConfigFileBuffer * const fb);
58 void OutputAtoms(
59 std::ostream *file,
60 const std::vector<const atom *> &allatoms,
61 std::map<int, int> &ZtoIndexMap);
62 void OutputElements(
63 std::ostream *file,
64 const std::vector<const atom *> &allatoms,
65 std::map<int, int> &ZtoIndexMap);
66 void CalculateOrbitals(
67 const std::vector<const atom *> &allatoms);
68
69 class StructParallelization {
70 public:
71 StructParallelization();
72 ~StructParallelization();
73
74 int ProcPEGamma;
75 int ProcPEPsi;
76 } Parallelization;
77
78 /*
79 * Contains all the paths and names
80 */
81 class StructPaths {
82 public:
83 StructPaths();
84 ~StructPaths();
85
86 char *databasepath;
87 char *configname;
88 char *mainname;
89 char *defaultpath;
90 char *pseudopotpath;
91 } Paths;
92
93 /*
94 * Contains all Do/Don't switches
95 */
96 class StructSwitches {
97 public:
98 StructSwitches();
99 ~StructSwitches();
100
101 int DoConstrainedMD;
102 int DoOutVis;
103 int DoOutMes;
104 int DoOutNICS;
105 int DoOutOrbitals;
106 int DoOutCurrent;
107 int DoFullCurrent;
108 int DoPerturbation;
109 int DoWannier;
110 } Switches;
111
112 /*
113 * Contains parameters regarding localization of orbitals or magnetic perturbation
114 */
115 class StructLocalizedOrbitals {
116 public:
117 StructLocalizedOrbitals();
118 ~StructLocalizedOrbitals();
119
120 int CommonWannier;
121 double SawtoothStart;
122 int VectorPlane;
123 double VectorCut;
124 int UseAddGramSch;
125 int Seed;
126 double EpsWannier;
127 } LocalizedOrbitals;
128
129 /*
130 * Contains all step count and other epsilon threshold parameters
131 */
132 class StructStepCounts {
133 public:
134 StructStepCounts();
135 ~StructStepCounts();
136
137 int MaxMinStopStep;
138 int InitMaxMinStopStep;
139
140 int OutVisStep;
141 int OutSrcStep;
142 int MaxPsiStep;
143
144 int MaxOuterStep;
145
146 int MaxMinStep;
147 double RelEpsTotalEnergy;
148 double RelEpsKineticEnergy;
149 int MaxMinGapStopStep;
150 int MaxInitMinStep;
151 double InitRelEpsTotalEnergy;
152 double InitRelEpsKineticEnergy;
153 int InitMaxMinGapStopStep;
154 } StepCounts;
155
156 /*
157 * Contains all parameters specific to the plane wave basis set
158 */
159 class StructPlaneWaveSpecifics {
160 public:
161 StructPlaneWaveSpecifics();
162 ~StructPlaneWaveSpecifics();
163
164 int PsiType;
165 int MaxPsiDouble;
166 int PsiMaxNoUp;
167 int PsiMaxNoDown;
168 double ECut;
169 int MaxLevel;
170 int RiemannTensor;
171 int LevRFactor;
172 int RiemannLevel;
173 int Lev0Factor;
174 int RTActualUse;
175 int AddPsis;
176 double RCut;
177 } PlaneWaveSpecifics;
178
179 bool FastParsing;
180
181 double Deltat;
182 int IsAngstroem;
183 int RelativeCoord;
184 int StructOpt;
185 int MaxTypes;
186 std::string basis;
187};
188
189#endif /* PCPPARSER_HPP_ */
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