source: src/config.hpp@ a80fbdf

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 a80fbdf was a80fbdf, checked in by Frederik Heber <heber@…>, 16 years ago

class config definitions moved to their own header file.

NOTE: Tesselation of heptan was working correctly! (The config file just grew bigger and bigger that's why more and more triangles were added)
  • Property mode set to 100644
File size: 2.8 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 "molecules.hpp"
14#include "periodentafel.hpp"
15
16/** The config file.
17 * The class contains all parameters that control a dft run also functions to load and save.
18 */
19class config {
20 public:
21 int PsiType;
22 int MaxPsiDouble;
23 int PsiMaxNoUp;
24 int PsiMaxNoDown;
25 int MaxMinStopStep;
26 int InitMaxMinStopStep;
27 int ProcPEGamma;
28 int ProcPEPsi;
29 char *configpath;
30 char *configname;
31 bool FastParsing;
32 double Deltat;
33 string basis;
34
35 char *databasepath;
36
37 int DoConstrainedMD;
38 int MaxOuterStep;
39 int Thermostat;
40 int *ThermostatImplemented;
41 char **ThermostatNames;
42 double TempFrequency;
43 double alpha;
44 double HooverMass;
45 double TargetTemp;
46 int ScaleTempStep;
47
48 private:
49 char *mainname;
50 char *defaultpath;
51 char *pseudopotpath;
52
53 int DoOutVis;
54 int DoOutMes;
55 int DoOutNICS;
56 int DoOutOrbitals;
57 int DoOutCurrent;
58 int DoFullCurrent;
59 int DoPerturbation;
60 int DoWannier;
61 int CommonWannier;
62 double SawtoothStart;
63 int VectorPlane;
64 double VectorCut;
65 int UseAddGramSch;
66 int Seed;
67
68 int OutVisStep;
69 int OutSrcStep;
70 int MaxPsiStep;
71 double EpsWannier;
72
73 int MaxMinStep;
74 double RelEpsTotalEnergy;
75 double RelEpsKineticEnergy;
76 int MaxMinGapStopStep;
77 int MaxInitMinStep;
78 double InitRelEpsTotalEnergy;
79 double InitRelEpsKineticEnergy;
80 int InitMaxMinGapStopStep;
81
82 //double BoxLength[NDIM*NDIM];
83
84 double ECut;
85 int MaxLevel;
86 int RiemannTensor;
87 int LevRFactor;
88 int RiemannLevel;
89 int Lev0Factor;
90 int RTActualUse;
91 int AddPsis;
92
93 double RCut;
94 int StructOpt;
95 int IsAngstroem;
96 int RelativeCoord;
97 int MaxTypes;
98
99
100 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);
101 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);
102
103 public:
104 config();
105 ~config();
106
107 int TestSyntax(char *filename, periodentafel *periode, molecule *mol);
108 void Load(char *filename, periodentafel *periode, molecule *mol);
109 void LoadOld(char *filename, periodentafel *periode, molecule *mol);
110 void RetrieveConfigPathAndName(string filename);
111 bool Save(const char *filename, periodentafel *periode, molecule *mol) const;
112 bool SaveMPQC(const char *filename, molecule *mol) const;
113 void Edit();
114 bool GetIsAngstroem() const;
115 char *GetDefaultPath() const;
116 void SetDefaultPath(const char *path);
117 void InitThermostats(class ConfigFileBuffer *fb);
118};
119
120#endif /* CONFIG_HPP_ */
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