source: src/config.hpp@ 7c14ec

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 7c14ec was edb93c, checked in by Frederik Heber <heber@…>, 15 years ago

Some minor fixes with regards to what needs to be included where and not more.
  • Property mode set to 100644
File size: 2.9 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
21/** The config file.
22 * The class contains all parameters that control a dft run also functions to load and save.
23 */
24class config {
25 public:
26 int PsiType;
27 int MaxPsiDouble;
28 int PsiMaxNoUp;
29 int PsiMaxNoDown;
30 int MaxMinStopStep;
31 int InitMaxMinStopStep;
32 int ProcPEGamma;
33 int ProcPEPsi;
34 char *configpath;
35 char *configname;
36 bool FastParsing;
37 double Deltat;
38 string basis;
39
40 char *databasepath;
41
42 int DoConstrainedMD;
43 int MaxOuterStep;
44 int Thermostat;
45 int *ThermostatImplemented;
46 char **ThermostatNames;
47 double TempFrequency;
48 double alpha;
49 double HooverMass;
50 double TargetTemp;
51 int ScaleTempStep;
52
53 private:
54 char *mainname;
55 char *defaultpath;
56 char *pseudopotpath;
57
58 int DoOutVis;
59 int DoOutMes;
60 int DoOutNICS;
61 int DoOutOrbitals;
62 int DoOutCurrent;
63 int DoFullCurrent;
64 int DoPerturbation;
65 int DoWannier;
66 int CommonWannier;
67 double SawtoothStart;
68 int VectorPlane;
69 double VectorCut;
70 int UseAddGramSch;
71 int Seed;
72
73 int OutVisStep;
74 int OutSrcStep;
75 int MaxPsiStep;
76 double EpsWannier;
77
78 int MaxMinStep;
79 double RelEpsTotalEnergy;
80 double RelEpsKineticEnergy;
81 int MaxMinGapStopStep;
82 int MaxInitMinStep;
83 double InitRelEpsTotalEnergy;
84 double InitRelEpsKineticEnergy;
85 int InitMaxMinGapStopStep;
86
87 //double BoxLength[NDIM*NDIM];
88
89 double ECut;
90 int MaxLevel;
91 int RiemannTensor;
92 int LevRFactor;
93 int RiemannLevel;
94 int Lev0Factor;
95 int RTActualUse;
96 int AddPsis;
97
98 double RCut;
99 int StructOpt;
100 int IsAngstroem;
101 int RelativeCoord;
102 int MaxTypes;
103
104
105 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);
106 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);
107
108 public:
109 config();
110 ~config();
111
112 int TestSyntax(char *filename, periodentafel *periode, molecule *mol);
113 void Load(char *filename, periodentafel *periode, molecule *mol);
114 void LoadOld(char *filename, periodentafel *periode, molecule *mol);
115 void RetrieveConfigPathAndName(string filename);
116 bool Save(const char *filename, periodentafel *periode, molecule *mol) const;
117 bool SaveMPQC(const char *filename, molecule *mol) const;
118 void Edit();
119 bool GetIsAngstroem() const;
120 char *GetDefaultPath() const;
121 void SetDefaultPath(const char *path);
122 void InitThermostats(class ConfigFileBuffer *fb);
123};
124
125#endif /* CONFIG_HPP_ */
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