source: src/config.hpp@ d3abb1

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 d3abb1 was f71baf, checked in by Frederik Heber <heber@…>, 14 years ago

Made BondGraph an instance of World, removed from config.
  • Property mode set to 100644
File size: 3.6 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/*********************************************** includes ***********************************/
14
15// include config.h
16#ifdef HAVE_CONFIG_H
17#include <config.h>
18#endif
19
20#include <string>
21
22/****************************************** forward declarations *****************************/
23
24class ConfigFileBuffer;
25class molecule;
26class MoleculeListClass;
27class periodentafel;
28
29/********************************************** declarations *******************************/
30
31/** The config file.
32 * The class contains all parameters that control a dft run also functions to load and save.
33 */
34class config {
35 public:
36
37 int PsiType;
38 int MaxPsiDouble;
39 int PsiMaxNoUp;
40 int PsiMaxNoDown;
41 int MaxMinStopStep;
42 int InitMaxMinStopStep;
43 int ProcPEGamma;
44 int ProcPEPsi;
45 char *configname;
46 bool FastParsing;
47 double Deltat;
48
49 char *databasepath;
50
51 int DoConstrainedMD;
52 int MaxOuterStep;
53
54 private:
55 char *mainname;
56 char *defaultpath;
57 char *pseudopotpath;
58
59 int DoOutVis;
60 int DoOutMes;
61 int DoOutNICS;
62 int DoOutOrbitals;
63 int DoOutCurrent;
64 int DoFullCurrent;
65 int DoPerturbation;
66 int DoWannier;
67 int CommonWannier;
68 double SawtoothStart;
69 int VectorPlane;
70 double VectorCut;
71 int UseAddGramSch;
72 int Seed;
73
74 int OutVisStep;
75 int OutSrcStep;
76 int MaxPsiStep;
77 double EpsWannier;
78
79 int MaxMinStep;
80 double RelEpsTotalEnergy;
81 double RelEpsKineticEnergy;
82 int MaxMinGapStopStep;
83 int MaxInitMinStep;
84 double InitRelEpsTotalEnergy;
85 double InitRelEpsKineticEnergy;
86 int InitMaxMinGapStopStep;
87
88 //double BoxLength[NDIM*NDIM];
89
90 double ECut;
91 int MaxLevel;
92 int RiemannTensor;
93 int LevRFactor;
94 int RiemannLevel;
95 int Lev0Factor;
96 int RTActualUse;
97 int AddPsis;
98
99 double RCut;
100 int StructOpt;
101 int IsAngstroem;
102 int RelativeCoord;
103 int MaxTypes;
104
105
106 public:
107 config();
108 ~config();
109
110 int TestSyntax(const char * const filename, const periodentafel * const periode) const;
111 bool Save(const char * const filename, const periodentafel * const periode, molecule * const mol) const;
112 bool SaveMPQC(const char * const filename, const molecule * const mol) const;
113 bool SavePDB(const char * const filename, const MoleculeListClass * const MolList) const;
114 bool SavePDB(const char * const filename, const molecule * const mol) const;
115 bool SaveTREMOLO(const char * const filename, const molecule * const mol) const;
116 bool SaveTREMOLO(const char * const filename, const MoleculeListClass * const MolList) const;
117
118 void SaveAll(char *ConfigFileName, periodentafel *periode, MoleculeListClass *molecules);
119
120 void Edit();
121 bool GetIsAngstroem() const;
122 char *GetDefaultPath() const;
123 void SetDefaultPath(const char * const path);
124 void ParseThermostats(class ConfigFileBuffer * const fb);
125};
126
127int ParseForParameter(const int verbose, ifstream * const file, const char * const name, const int sequential, const int xth, const int yth, const int type, void * value, const int repetition, const int critical);
128int ParseForParameter(const int verbose, struct ConfigFileBuffer * const FileBuffer, const char * const name, const int sequential, const int xth, const int yth, const int type, void * value, const int repetition, const int critical);
129void LoadMolecule(molecule * const &mol, struct ConfigFileBuffer * const &FileBuffer, const periodentafel * const periode, const bool FastParsing);
130void PrepareFileBuffer(const char * const filename, struct ConfigFileBuffer *&FileBuffer);
131
132#endif /* CONFIG_HPP_ */
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