source: src/Helpers/defs.hpp@ 6c16a0

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 6c16a0 was adb51ab, checked in by Frederik Heber <heber@…>, 12 years ago

FragmentationAction stores cycles to file and in FragmentationResultContainer.

  • added FragmentationResultContainer::addCycles() to add cycle keysets to the present cycle-specific KeySetsContainer. These must be given as KeySetsContainer to avoid dependencing on libMolecuilderFragmentation.so which vector<KeySet> would trigger.
  • added CYCLEKEYSETFILE with default file name
  • Property mode set to 100755
File size: 5.2 KB
Line 
1/** \file defs.hpp
2 *
3 * Constant definitons and enumerations.
4 *
5 */
6
7#ifndef HELPERS_DEFS_HPP_
8#define HELPERS_DEFS_HPP_
9
10// include config.h
11#ifdef HAVE_CONFIG_H
12#include <config.h>
13#endif
14
15
16enum { MAX_ELEMENTS = 128}; //!< maximum number of elements for certain lookup tables
17
18extern "C" const double MYEPSILON; //!< machine epsilon precision
19extern "C" const double AtomicLengthToAngstroem; //!< conversion factor from atomic length/bohrradius to angstroem
20extern "C" const double AtomicEnergyToKelvin; //!< conversion factor from atomic energy to kelvin via boltzmann factor
21extern "C" const double KelvinToAtomicTemperature; //!< conversion factor for Kelvin to atomic temperature (Hartree over k_B)
22extern "C" const double KelvinToeV; //!< conversion factor for Kelvin to Ht (k_B * T = energy), thus Boltzmann constant in eV/K
23extern "C" const double AtomicMassUnitsToeV; //!< conversion factor for atomic weight in units to mass in eV
24extern "C" const double AtomicMassUnitsToHt; //!< conversion factor for atomic weight in units to mass in Ht (protonmass/electronmass * electron_mass_in_Ht
25extern "C" const double ElectronMass_Ht; //!< electron mass in Ht
26extern "C" const double ElectronMass_eV; //!< electron mass in eV
27extern "C" const double Units2Electronmass; //!< atomic mass unit in eV/ electron mass in eV = 1 822.88863
28extern "C" const double Atomictime2Femtoseconds; //!< Atomictime in fs
29
30extern "C" const char* VERSIONSTRING;
31
32extern "C" const char* LocalPath;
33
34//enum BondOrderScheme { NoScheme, BottomUp, TopDown, ANOVA, Combined }; //!< Fragmentation scheme used in BOSS
35
36//enum CutCyclicBond { KeepBond, SaturateBond }; //!< Saturation scheme either atom- or bondwise
37
38// Specifting whether a value in the parameter file must be specified or is optional
39enum necessity { optional, //!< parameter is optional, if not given sensible value is chosen
40 critical //!< parameter must be given or programme won't initiate
41 };
42
43// Specifying the status of the on command line given config file
44enum ConfigStatus { absent, empty, present };
45
46// Specifying the cast type to be read of a parameter, see ParseForParameter()
47enum value_type { string_type, double_type, int_type, row_int, row_double, grid, lower_trigrid, upper_trigrid};
48
49// maximum length of any char array
50enum { MAXSTRINGSIZE = 255 };
51
52// various standard filenames
53extern "C" const char *DEFAULTCONFIG; //!< default filename of config file
54extern "C" const char *CONVEXENVELOPE; //!< default filename of convex envelope tecplot data file
55extern "C" const char *KEYSETFILE; //!< default filename of BOSSANOVA key sets file
56extern "C" const char *CYCLEKEYSETFILE; //!< default filename of BOSSANOVA cycle key sets file
57extern "C" const char *ADJACENCYFILE; //!< default filename of BOSSANOVA adjacancy file
58extern "C" const char *TEFACTORSFILE; //!< default filename of BOSSANOVA total energy factors file
59extern "C" const char *FORCESFILE; //!< default filename of BOSSANOVA force factors file
60extern "C" const char *HCORRECTIONSUFFIX; //!< default filename of BOSSANOVA H correction file (unwanted saturation interaction)
61extern "C" const char *FITCONSTANTSUFFIX; //!< suffix of default filename of BOSSANOVA fit constants file (unwanted saturation interaction)
62extern "C" const char *SHIELDINGSUFFIX; //!< default filename of BOSSANOVA shieldings file
63extern "C" const char *SHIELDINGPASSUFFIX; //!< default filename of BOSSANOVA shieldings PAS file
64extern "C" const char *ORDERATSITEFILE; //!< default filename of BOSSANOVA Bond Order at each atom file
65extern "C" const char *ENERGYPERFRAGMENT; //!< default filename of BOSSANOVA Energy contribution Per Fragment file
66extern "C" const char *FRAGMENTPREFIX; //!< default filename prefix of BOSSANOVA fragment config and directories
67extern "C" const char *STANDARDCONFIG; //!< default filename of standard config file
68extern "C" const char *STANDARDELECTRONEGATIVITYDB; //!< default filename of electronegativity per element data base
69extern "C" const char *STANDARDELEMENTSDB; //!< default filename of elements data base with masses, Z, VanDerWaals radii, ...
70extern "C" const char *STANDARDVALENCEDB; //!< default filename of valence number per element database
71extern "C" const char *STANDARDORBITALDB; //!< default filename of orbitals per element database
72extern "C" const char *STANDARDHBONDDISTANCEDB; //!< default filename of typical bond distance to hydrogen database
73extern "C" const char *STANDARDHBONDANGLEDB; //!< default filename of typical bond angle to hydrogen database
74extern "C" const char *STANDARDCOLORDB; //!< default filename of color database
75
76// some values
77extern "C" const double SOLVENTDENSITY_A;
78extern "C" const double SOLVENTDENSITY_a0;
79
80
81extern "C" const int UPDATECOUNT; //!< update ten sites per BOSSANOVA interval
82
83extern "C" const int STD_MENU_LENGTH;
84extern "C" const char STD_MENU_TITLE_SPACER;
85extern "C" const char STD_SEPERATOR_SPACER;
86
87extern "C" const char *MOLECUILDER_NAME;
88
89const extern unsigned int MAX_POOL_FRAGMENTATION;
90const extern unsigned int MAX_FRAGMENTATION_SKIPS;
91
92#endif /* HELPERS_DEFS_HPP_*/
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