Action_Thermostats
Add_AtomRandomPerturbation
Add_FitFragmentPartialChargesAction
Add_RotateAroundBondAction
Add_SelectAtomByNameAction
Added_ParseSaveFragmentResults
AddingActions_SaveParseParticleParameters
Adding_Graph_to_ChangeBondActions
Adding_MD_integration_tests
Adding_ParticleName_to_Atom
Adding_StructOpt_integration_tests
AtomFragments
Automaking_mpqc_open
AutomationFragmentation_failures
Candidate_v1.5.4
Candidate_v1.6.0
Candidate_v1.6.1
ChangeBugEmailaddress
ChangingTestPorts
ChemicalSpaceEvaluator
CombiningParticlePotentialParsing
Combining_Subpackages
Debian_Package_split
Debian_package_split_molecuildergui_only
Disabling_MemDebug
Docu_Python_wait
EmpiricalPotential_contain_HomologyGraph
EmpiricalPotential_contain_HomologyGraph_documentation
Enable_parallel_make_install
Enhance_userguide
Enhanced_StructuralOptimization
Enhanced_StructuralOptimization_continued
Example_ManyWaysToTranslateAtom
Exclude_Hydrogens_annealWithBondGraph
FitPartialCharges_GlobalError
Fix_BoundInBox_CenterInBox_MoleculeActions
Fix_ChargeSampling_PBC
Fix_ChronosMutex
Fix_FitPartialCharges
Fix_FitPotential_needs_atomicnumbers
Fix_ForceAnnealing
Fix_IndependentFragmentGrids
Fix_ParseParticles
Fix_ParseParticles_split_forward_backward_Actions
Fix_PopActions
Fix_QtFragmentList_sorted_selection
Fix_Restrictedkeyset_FragmentMolecule
Fix_StatusMsg
Fix_StepWorldTime_single_argument
Fix_Verbose_Codepatterns
Fix_fitting_potentials
Fixes
ForceAnnealing_goodresults
ForceAnnealing_oldresults
ForceAnnealing_tocheck
ForceAnnealing_with_BondGraph
ForceAnnealing_with_BondGraph_continued
ForceAnnealing_with_BondGraph_continued_betteresults
ForceAnnealing_with_BondGraph_contraction-expansion
FragmentAction_writes_AtomFragments
FragmentMolecule_checks_bonddegrees
GeometryObjects
Gui_Fixes
Gui_displays_atomic_force_velocity
ImplicitCharges
IndependentFragmentGrids
IndependentFragmentGrids_IndividualZeroInstances
IndependentFragmentGrids_IntegrationTest
IndependentFragmentGrids_Sole_NN_Calculation
JobMarket_RobustOnKillsSegFaults
JobMarket_StableWorkerPool
JobMarket_unresolvable_hostname_fix
MoreRobust_FragmentAutomation
ODR_violation_mpqc_open
PartialCharges_OrthogonalSummation
PdbParser_setsAtomName
PythonUI_with_named_parameters
QtGui_reactivate_TimeChanged_changes
Recreated_GuiChecks
Rewrite_FitPartialCharges
RotateToPrincipalAxisSystem_UndoRedo
SaturateAtoms_findBestMatching
SaturateAtoms_singleDegree
StoppableMakroAction
Subpackage_CodePatterns
Subpackage_JobMarket
Subpackage_LinearAlgebra
Subpackage_levmar
Subpackage_mpqc_open
Subpackage_vmg
Switchable_LogView
ThirdParty_MPQC_rebuilt_buildsystem
TrajectoryDependenant_MaxOrder
TremoloParser_IncreasedPrecision
TremoloParser_MultipleTimesteps
TremoloParser_setsAtomName
Ubuntu_1604_changes
stable
Last change
on this file since 1a6bda was 56f73b, checked in by Frederik Heber <heber@…>, 14 years ago |
Added config.h also to all header files, code check test ascertain this in the future.
- as we want to use config.h to pass stuff such as MEMDEBUG, NDEBUG,
LOG_OBSERVER, we have to make sure that it is present in each and every
file.
- split up CodeChecks/testsuite.at: each test has its own .at file.
|
-
Property mode
set to
100644
|
File size:
3.1 KB
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Line | |
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1 | /*
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2 | * PcpParser.hpp
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3 | *
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4 | * Created on: 12.06.2010
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5 | * Author: heber
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6 | */
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7 |
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8 | #ifndef PCPPARSER_HPP_
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9 | #define PCPPARSER_HPP_
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10 |
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11 | // include config.h
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12 | #ifdef HAVE_CONFIG_H
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13 | #include <config.h>
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14 | #endif
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15 |
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16 |
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17 | #include <iosfwd>
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18 | #include "Parser/FormatParser.hpp"
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19 |
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20 | /**
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21 | * Parser for PCP config files.
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22 | */
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23 | class PcpParser : public FormatParser {
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24 | public:
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25 | PcpParser();
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26 | ~PcpParser();
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27 | void load(std::istream* file);
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28 | void save(std::ostream* file, const std::vector<atom *> &atoms);
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29 |
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30 | bool operator==(const PcpParser& b) const;
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31 |
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32 | private:
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33 |
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34 | void ParseThermostats(class ConfigFileBuffer * const fb);
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35 | void OutputAtoms(ostream *file, const std::vector<atom *> &allatoms, map<int, int> &ZtoIndexMap);
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36 | void OutputElements(ostream *file, const std::vector<atom *> &allatoms, map<int, int> &ZtoIndexMap);
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37 | void CalculateOrbitals(const std::vector<atom *> &allatoms);
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38 |
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39 | class StructParallelization {
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40 | public:
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41 | StructParallelization();
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42 | ~StructParallelization();
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43 |
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44 | int ProcPEGamma;
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45 | int ProcPEPsi;
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46 | } Parallelization;
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47 |
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48 | /*
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49 | * Contains all the paths and names
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50 | */
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51 | class StructPaths {
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52 | public:
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53 | StructPaths();
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54 | ~StructPaths();
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55 |
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56 | char *databasepath;
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57 | char *configname;
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58 | char *mainname;
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59 | char *defaultpath;
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60 | char *pseudopotpath;
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61 | } Paths;
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62 |
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63 | /*
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64 | * Contains all Do/Don't switches
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65 | */
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66 | class StructSwitches {
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67 | public:
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68 | StructSwitches();
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69 | ~StructSwitches();
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70 |
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71 | int DoConstrainedMD;
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72 | int DoOutVis;
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73 | int DoOutMes;
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74 | int DoOutNICS;
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75 | int DoOutOrbitals;
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76 | int DoOutCurrent;
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77 | int DoFullCurrent;
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78 | int DoPerturbation;
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79 | int DoWannier;
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80 | } Switches;
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81 |
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82 | /*
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83 | * Contains parameters regarding localization of orbitals or magnetic perturbation
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84 | */
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85 | class StructLocalizedOrbitals {
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86 | public:
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87 | StructLocalizedOrbitals();
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88 | ~StructLocalizedOrbitals();
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89 |
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90 | int CommonWannier;
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91 | double SawtoothStart;
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92 | int VectorPlane;
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93 | double VectorCut;
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94 | int UseAddGramSch;
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95 | int Seed;
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96 | double EpsWannier;
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97 | } LocalizedOrbitals;
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98 |
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99 | /*
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100 | * Contains all step count and other epsilon threshold parameters
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101 | */
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102 | class StructStepCounts {
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103 | public:
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104 | StructStepCounts();
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105 | ~StructStepCounts();
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106 |
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107 | int MaxMinStopStep;
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108 | int InitMaxMinStopStep;
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109 |
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110 | int OutVisStep;
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111 | int OutSrcStep;
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112 | int MaxPsiStep;
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113 |
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114 | int MaxOuterStep;
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115 |
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116 | int MaxMinStep;
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117 | double RelEpsTotalEnergy;
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118 | double RelEpsKineticEnergy;
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119 | int MaxMinGapStopStep;
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120 | int MaxInitMinStep;
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121 | double InitRelEpsTotalEnergy;
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122 | double InitRelEpsKineticEnergy;
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123 | int InitMaxMinGapStopStep;
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124 | } StepCounts;
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125 |
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126 | /*
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127 | * Contains all parameters specific to the plane wave basis set
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128 | */
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129 | class StructPlaneWaveSpecifics {
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130 | public:
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131 | StructPlaneWaveSpecifics();
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132 | ~StructPlaneWaveSpecifics();
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133 |
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134 | int PsiType;
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135 | int MaxPsiDouble;
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136 | int PsiMaxNoUp;
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137 | int PsiMaxNoDown;
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138 | double ECut;
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139 | int MaxLevel;
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140 | int RiemannTensor;
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141 | int LevRFactor;
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142 | int RiemannLevel;
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143 | int Lev0Factor;
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144 | int RTActualUse;
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145 | int AddPsis;
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146 | double RCut;
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147 | } PlaneWaveSpecifics;
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148 |
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149 | bool FastParsing;
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150 |
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151 | double Deltat;
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152 | int IsAngstroem;
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153 | int RelativeCoord;
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154 | int StructOpt;
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155 | int MaxTypes;
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156 | string basis;
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157 | };
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158 |
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159 | #endif /* PCPPARSER_HPP_ */
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