source: src/defs.cpp@ c38826

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 c38826 was bcf653, checked in by Frederik Heber <heber@…>, 14 years ago

Added copyright note to each .cpp file and an extensive one to builder.cpp.

  • Property mode set to 100644
File size: 4.2 KB
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1/*
2 * Project: MoleCuilder
3 * Description: creates and alters molecular systems
4 * Copyright (C) 2010 University of Bonn. All rights reserved.
5 * Please see the LICENSE file or "Copyright notice" in builder.cpp for details.
6 */
7
8/*
9 * defs.cpp
10 *
11 * Created on: Aug 7, 2010
12 * Author: heber
13 */
14
15// include config.h
16#ifdef HAVE_CONFIG_H
17#include <config.h>
18#endif
19
20#include "Helpers/MemDebug.hpp"
21
22#include "defs.hpp"
23
24const double MYEPSILON=1e-13; //!< machine epsilon precision
25const double AtomicLengthToAngstroem = 0.52917721; //!< conversion factor from atomic length/bohrradius to angstroem
26const double AtomicEnergyToKelvin = 315774.67; //!< conversion factor from atomic energy to kelvin via boltzmann factor
27const double KelvinToAtomicTemperature = 3.1668152e-06; //!< conversion factor for Kelvin to atomic temperature (Hartree over k_B)
28const double KelvinToeV = 8.6173422e-05; //!< conversion factor for Kelvin to Ht (k_B * T = energy), thus Boltzmann constant in eV/K
29const double AtomicMassUnitsToeV = 931494088.; //!< conversion factor for atomic weight in units to mass in eV
30const double AtomicMassUnitsToHt = 34480864.; //!< conversion factor for atomic weight in units to mass in Ht (protonmass/electronmass * electron_mass_in_Ht
31const double ElectronMass_Ht = 18778.865; //!< electron mass in Ht
32const double ElectronMass_eV = 510998.903; //!< electron mass in eV
33const double Units2Electronmass = (AtomicMassUnitsToeV/ElectronMass_eV); //!< atomic mass unit in eV/ electron mass in eV = 1 822.88863
34const double Atomictime2Femtoseconds = 0.024188843; //!< Atomictime in fs
35
36const char* VERSIONSTRING = "v1.0";
37
38const char* LocalPath="./";
39
40// various standard filenames
41const char *DEFAULTCONFIG = "main_pcp_linux"; //!< default filename of config file
42const char *CONVEXENVELOPE = "ConvexEnvelope.dat"; //!< default filename of convex envelope tecplot data file
43const char *KEYSETFILE = "KeySets.dat"; //!< default filename of BOSSANOVA key sets file
44const char *ADJACENCYFILE = "Adjacency.dat"; //!< default filename of BOSSANOVA adjacancy file
45const char *TEFACTORSFILE = "TE-Factors.dat"; //!< default filename of BOSSANOVA total energy factors file
46const char *FORCESFILE = "Forces-Factors.dat"; //!< default filename of BOSSANOVA force factors file
47const char *HCORRECTIONSUFFIX = "Hcorrection.dat"; //!< default filename of BOSSANOVA H correction file (unwanted saturation interaction)
48const char *FITCONSTANTSUFFIX = "FitConstant.dat"; //!< suffix of default filename of BOSSANOVA fit constants file (unwanted saturation interaction)
49const char *SHIELDINGSUFFIX = "sigma_all.csv"; //!< default filename of BOSSANOVA shieldings file
50const char *SHIELDINGPASSUFFIX = "sigma_all_PAS.csv"; //!< default filename of BOSSANOVA shieldings PAS file
51const char *ORDERATSITEFILE = "OrderAtSite.dat"; //!< default filename of BOSSANOVA Bond Order at each atom file
52const char *ENERGYPERFRAGMENT = "EnergyPerFragment"; //!< default filename of BOSSANOVA Energy contribution Per Fragment file
53const char *FRAGMENTPREFIX = "BondFragment"; //!< default filename prefix of BOSSANOVA fragment config and directories
54const char *STANDARDCONFIG = "unknown.conf"; //!< default filename of standard config file
55const char *STANDARDELEMENTSDB = "elements.db"; //!< default filename of elements data base with masses, Z, VanDerWaals radii, ...
56const char *STANDARDVALENCEDB = "valence.db"; //!< default filename of valence number per element database
57const char *STANDARDORBITALDB = "orbitals.db"; //!< default filename of orbitals per element database
58const char *STANDARDHBONDDISTANCEDB = "Hbonddistance.db"; //!< default filename of typial bond distance to hydrogen database
59const char *STANDARDHBONDANGLEDB = "Hbondangle.db"; //!< default filename of typial bond angle to hydrogen database
60
61// some values
62const double SOLVENTDENSITY_A = 0.6022142;
63const double SOLVENTDENSITY_a0 = 0.089238936;
64
65
66const int UPDATECOUNT = 10; //!< update ten sites per BOSSANOVA interval
67
68const int STD_MENU_LENGTH = 60;
69const char STD_MENU_TITLE_SPACER = '=';
70const char STD_SEPERATOR_SPACER = '-';
71
72const char *MOLECUILDER_NAME = "Molecuilder";
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