source: src/config.hpp@ 796aa6

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 796aa6 was 35b698, checked in by Frederik Heber <heber@…>, 15 years ago

BIG CHANGE: config::load and config::save in ParseCommandLineOptions() and main() replaced with FormatParser replacements.

Fragmentation:

  • FIX: MoleculeFillWithMoleculeAction: filler atoms have to be removed before the system can be stored to file.
  • FIX: PcpParser::load() - has to put the molecule also into World's MoleculeListClass (otherwise the name cannot be set right after loading)
  • new Libparser.a
  • all sources from PARSER subdir are compiled into libparser such that only ParserUnitTest is recompiled.

Testfixes:

  • testsuite-fragmentation - changes to due to different -f calling syntax.
  • most of the xyz files had to be replaced due to a single whitespace at the end of each entry: Domain/6, Simple_configuration/2, Simple_configuration/3, Simple_configuration/4, Simple_configuration/5, Simple_configuration/8
  • in many cases were the number orbitals (and thus MaxMinStopStep) wrong: Filling/1, Simple_configuration/4, Simple_configuration/5

Signed-off-by: Frederik Heber <heber@…>
  • Property mode set to 100644
File size: 4.0 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;
29class ThermoStatContainer;
30
31/********************************************** declarations *******************************/
32
33/** The config file.
34 * The class contains all parameters that control a dft run also functions to load and save.
35 */
36class config {
37 public:
38 class BondGraph *BG;
39 class ThermoStatContainer *Thermostats;
40
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 *configname;
50 bool FastParsing;
51 double Deltat;
52 string basis;
53
54 char *databasepath;
55
56 int DoConstrainedMD;
57 int MaxOuterStep;
58
59 private:
60 char *mainname;
61 char *defaultpath;
62 char *pseudopotpath;
63
64 int DoOutVis;
65 int DoOutMes;
66 int DoOutNICS;
67 int DoOutOrbitals;
68 int DoOutCurrent;
69 int DoFullCurrent;
70 int DoPerturbation;
71 int DoWannier;
72 int CommonWannier;
73 double SawtoothStart;
74 int VectorPlane;
75 double VectorCut;
76 int UseAddGramSch;
77 int Seed;
78
79 int OutVisStep;
80 int OutSrcStep;
81 int MaxPsiStep;
82 double EpsWannier;
83
84 int MaxMinStep;
85 double RelEpsTotalEnergy;
86 double RelEpsKineticEnergy;
87 int MaxMinGapStopStep;
88 int MaxInitMinStep;
89 double InitRelEpsTotalEnergy;
90 double InitRelEpsKineticEnergy;
91 int InitMaxMinGapStopStep;
92
93 //double BoxLength[NDIM*NDIM];
94
95 double ECut;
96 int MaxLevel;
97 int RiemannTensor;
98 int LevRFactor;
99 int RiemannLevel;
100 int Lev0Factor;
101 int RTActualUse;
102 int AddPsis;
103
104 double RCut;
105 int StructOpt;
106 int IsAngstroem;
107 int RelativeCoord;
108 int MaxTypes;
109
110
111 public:
112 config();
113 ~config();
114
115 int TestSyntax(const char * const filename, const periodentafel * const periode) const;
116 void Load(const char * const filename, const string &BondGraphFileName, const periodentafel * const periode, MoleculeListClass * const &MolList);
117 void LoadOld(const char * const filename, const string &BondGraphFileName, const periodentafel * const periode, MoleculeListClass * const &MolList);
118 bool Save(const char * const filename, const periodentafel * const periode, molecule * const mol) const;
119 bool SaveMPQC(const char * const filename, const molecule * const mol) const;
120 bool SavePDB(const char * const filename, const MoleculeListClass * const MolList) const;
121 bool SavePDB(const char * const filename, const molecule * const mol) const;
122 bool SaveTREMOLO(const char * const filename, const molecule * const mol) const;
123 bool SaveTREMOLO(const char * const filename, const MoleculeListClass * const MolList) const;
124
125 void SaveAll(char *ConfigFileName, periodentafel *periode, MoleculeListClass *molecules);
126
127 void Edit();
128 bool GetIsAngstroem() const;
129 char *GetDefaultPath() const;
130 void SetDefaultPath(const char * const path);
131 void ParseThermostats(class ConfigFileBuffer * const fb);
132};
133
134int 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);
135int 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);
136void LoadMolecule(molecule * const &mol, struct ConfigFileBuffer * const &FileBuffer, const periodentafel * const periode, const bool FastParsing);
137void PrepareFileBuffer(const char * const filename, struct ConfigFileBuffer *&FileBuffer);
138
139#endif /* CONFIG_HPP_ */
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