source: src/config.hpp@ 5309ba

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 5309ba was 1bfc8e, checked in by Frederik Heber <heber@…>, 14 years ago

Removed ThermostatContainer instance from config, instance from World is used.

  • config functions obtain instance Thermostats from World.
  • Property mode set to 100644
File size: 3.7 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 BondGraph;
25class ConfigFileBuffer;
26class molecule;
27class MoleculeListClass;
28class periodentafel;
29
30/********************************************** declarations *******************************/
31
32/** The config file.
33 * The class contains all parameters that control a dft run also functions to load and save.
34 */
35class config {
36 public:
37 class BondGraph *BG;
38
39 int PsiType;
40 int MaxPsiDouble;
41 int PsiMaxNoUp;
42 int PsiMaxNoDown;
43 int MaxMinStopStep;
44 int InitMaxMinStopStep;
45 int ProcPEGamma;
46 int ProcPEPsi;
47 char *configname;
48 bool FastParsing;
49 double Deltat;
50
51 char *databasepath;
52
53 int DoConstrainedMD;
54 int MaxOuterStep;
55
56 private:
57 char *mainname;
58 char *defaultpath;
59 char *pseudopotpath;
60
61 int DoOutVis;
62 int DoOutMes;
63 int DoOutNICS;
64 int DoOutOrbitals;
65 int DoOutCurrent;
66 int DoFullCurrent;
67 int DoPerturbation;
68 int DoWannier;
69 int CommonWannier;
70 double SawtoothStart;
71 int VectorPlane;
72 double VectorCut;
73 int UseAddGramSch;
74 int Seed;
75
76 int OutVisStep;
77 int OutSrcStep;
78 int MaxPsiStep;
79 double EpsWannier;
80
81 int MaxMinStep;
82 double RelEpsTotalEnergy;
83 double RelEpsKineticEnergy;
84 int MaxMinGapStopStep;
85 int MaxInitMinStep;
86 double InitRelEpsTotalEnergy;
87 double InitRelEpsKineticEnergy;
88 int InitMaxMinGapStopStep;
89
90 //double BoxLength[NDIM*NDIM];
91
92 double ECut;
93 int MaxLevel;
94 int RiemannTensor;
95 int LevRFactor;
96 int RiemannLevel;
97 int Lev0Factor;
98 int RTActualUse;
99 int AddPsis;
100
101 double RCut;
102 int StructOpt;
103 int IsAngstroem;
104 int RelativeCoord;
105 int MaxTypes;
106
107
108 public:
109 config();
110 ~config();
111
112 int TestSyntax(const char * const filename, const periodentafel * const periode) const;
113 bool Save(const char * const filename, const periodentafel * const periode, molecule * const mol) const;
114 bool SaveMPQC(const char * const filename, const molecule * const mol) const;
115 bool SavePDB(const char * const filename, const MoleculeListClass * const MolList) const;
116 bool SavePDB(const char * const filename, const molecule * const mol) const;
117 bool SaveTREMOLO(const char * const filename, const molecule * const mol) const;
118 bool SaveTREMOLO(const char * const filename, const MoleculeListClass * const MolList) const;
119
120 void SaveAll(char *ConfigFileName, periodentafel *periode, MoleculeListClass *molecules);
121
122 void Edit();
123 bool GetIsAngstroem() const;
124 char *GetDefaultPath() const;
125 void SetDefaultPath(const char * const path);
126 void ParseThermostats(class ConfigFileBuffer * const fb);
127};
128
129int 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);
130int 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);
131void LoadMolecule(molecule * const &mol, struct ConfigFileBuffer * const &FileBuffer, const periodentafel * const periode, const bool FastParsing);
132void PrepareFileBuffer(const char * const filename, struct ConfigFileBuffer *&FileBuffer);
133
134#endif /* CONFIG_HPP_ */
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