source: src/config.hpp@ eaee7f

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 Candidate_v1.7.0 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 eaee7f was 34e0592, checked in by Frederik Heber <heber@…>, 16 years ago

Merge branch 'ConcaveHull' of ​ssh://stud64d-02/home/metzler/workspace/espack into Ticket14

Conflicts:

molecuilder/src/boundary.cpp
molecuilder/src/tesselation.cpp
  • Property mode set to 100644
File size: 3.1 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// include config.h
14#ifdef HAVE_CONFIG_H
15#include <config.h>
16#endif
17
18#include "molecules.hpp"
19#include "periodentafel.hpp"
20
21class ConfigFileBuffer {
22 public:
23 char **buffer;
24 int *LineMapping;
25 int CurrentLine;
26 int NoLines;
27
28 ConfigFileBuffer();
29 ConfigFileBuffer(char *filename);
30 ~ConfigFileBuffer();
31
32 void InitMapping();
33 void MapIonTypesInBuffer(int NoAtoms);
34};
35
36/** The config file.
37 * The class contains all parameters that control a dft run also functions to load and save.
38 */
39class config {
40 public:
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 int Thermostat;
60 int *ThermostatImplemented;
61 char **ThermostatNames;
62 double TempFrequency;
63 double alpha;
64 double HooverMass;
65 double TargetTemp;
66 int ScaleTempStep;
67
68 private:
69 char *mainname;
70 char *defaultpath;
71 char *pseudopotpath;
72
73 int DoOutVis;
74 int DoOutMes;
75 int DoOutNICS;
76 int DoOutOrbitals;
77 int DoOutCurrent;
78 int DoFullCurrent;
79 int DoPerturbation;
80 int DoWannier;
81 int CommonWannier;
82 double SawtoothStart;
83 int VectorPlane;
84 double VectorCut;
85 int UseAddGramSch;
86 int Seed;
87
88 int OutVisStep;
89 int OutSrcStep;
90 int MaxPsiStep;
91 double EpsWannier;
92
93 int MaxMinStep;
94 double RelEpsTotalEnergy;
95 double RelEpsKineticEnergy;
96 int MaxMinGapStopStep;
97 int MaxInitMinStep;
98 double InitRelEpsTotalEnergy;
99 double InitRelEpsKineticEnergy;
100 int InitMaxMinGapStopStep;
101
102 //double BoxLength[NDIM*NDIM];
103
104 double ECut;
105 int MaxLevel;
106 int RiemannTensor;
107 int LevRFactor;
108 int RiemannLevel;
109 int Lev0Factor;
110 int RTActualUse;
111 int AddPsis;
112
113 double RCut;
114 int StructOpt;
115 int IsAngstroem;
116 int RelativeCoord;
117 int MaxTypes;
118
119
120 int ParseForParameter(int verbose, ifstream *file, const char *name, int sequential, int const xth, int const yth, int type, void *value, int repetition, int critical);
121 int ParseForParameter(int verbose, struct ConfigFileBuffer *FileBuffer, const char *name, int sequential, int const xth, int const yth, int type, void *value, int repetition, int critical);
122
123 public:
124 config();
125 ~config();
126
127 int TestSyntax(char *filename, periodentafel *periode, molecule *mol);
128 void Load(char *filename, periodentafel *periode, molecule *mol);
129 void LoadOld(char *filename, periodentafel *periode, molecule *mol);
130 void RetrieveConfigPathAndName(string filename);
131 bool Save(const char *filename, periodentafel *periode, molecule *mol) const;
132 bool SaveMPQC(const char *filename, molecule *mol) const;
133 void Edit();
134 bool GetIsAngstroem() const;
135 char *GetDefaultPath() const;
136 void SetDefaultPath(const char *path);
137 void InitThermostats(class ConfigFileBuffer *fb);
138};
139
140#endif /* CONFIG_HPP_ */
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