source: src/defs.hpp@ 9d457d

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Last change on this file since 9d457d was 88b400, checked in by Frederik Heber <heber@…>, 15 years ago

converted #define's to enums, consts and typedefs [Meyers, "Effective C++", item 1].

basic changes:

  • #define bla 1.3 -> const double bla = 1.3
  • #define bla "test" -> const char * const bla = "test
  • use class specific constants! (HULLEPSILON)

const int Class::bla = 1.3; (in .cpp)
static const int bla; (in .hpp inside class private section)

  • "enum hack": #define bla 5 -> enum { bla = 5 };
    • if const int bla=5; impossible
    • e.g. necessary if constant is used in array declaration (int blabla[bla];)

details:

  • new file defs.cpp where const double reside in and are referenced by extern "C" const double
  • joiner.cpp: main() had to be changed due to concatenation of two #define possible, of two const char * not
  • class specific constants: HULLEPSILON, BONDTHRESHOLD, SPHERERADIUS
  • extended GetPathLengthonCircumCircle to additional parameter HULLEPSILON
  • Property mode set to 100755
File size: 5.1 KB
RevLine 
[14de469]1/** \file defs.hpp
2 *
3 * Constant definitons and enumerations.
4 *
5 */
6
7#ifndef DEFS_HPP_
8#define DEFS_HPP_
9
[88b400]10enum { NDIM = 3 }; //!< number of spatial dimensions
11enum { MAX_ELEMENTS = 128}; //!< maximum number of elements for certain lookup tables
12
13extern "C" const double MYEPSILON; //!< machine epsilon precision
14extern "C" const double AtomicLengthToAngstroem; //!< conversion factor from atomic length/bohrradius to angstroem
15extern "C" const double AtomicEnergyToKelvin; //!< conversion factor from atomic energy to kelvin via boltzmann factor
16extern "C" const double KelvinToAtomicTemperature; //!< conversion factor for Kelvin to atomic temperature (Hartree over k_B)
17extern "C" const double KelvinToeV; //!< conversion factor for Kelvin to Ht (k_B * T = energy), thus Boltzmann constant in eV/K
18extern "C" const double AtomicMassUnitsToeV; //!< conversion factor for atomic weight in units to mass in eV
19extern "C" const double AtomicMassUnitsToHt; //!< conversion factor for atomic weight in units to mass in Ht (protonmass/electronmass * electron_mass_in_Ht
20extern "C" const double ElectronMass_Ht; //!< electron mass in Ht
21extern "C" const double ElectronMass_eV; //!< electron mass in eV
22extern "C" const double Units2Electronmass; //!< atomic mass unit in eV/ electron mass in eV = 1 822.88863
23extern "C" const double Atomictime2Femtoseconds; //!< Atomictime in fs
24
25extern "C" const char* VERSIONSTRING;
26
27extern "C" const char* LocalPath;
[0329bf]28
[db942e]29//enum BondOrderScheme { NoScheme, BottomUp, TopDown, ANOVA, Combined }; //!< Fragmentation scheme used in BOSS
[14de469]30
31enum EdgeType { Undetermined, TreeEdge, BackEdge }; //!< edge type in a graph after Depth-First-Search analysis.
32
33enum Shading { white, lightgray, darkgray, black }; //!< color in Breadth-First-Search analysis
34
[ead4e6]35
[cbc5fb]36
[db942e]37//enum CutCyclicBond { KeepBond, SaturateBond }; //!< Saturation scheme either atom- or bondwise
[14de469]38
39// Specifting whether a value in the parameter file must be specified or is optional
40enum necessity { optional, //!< parameter is optional, if not given sensible value is chosen
41 critical //!< parameter must be given or programme won't initiate
42 };
43
[7151c4]44// Specifying the status of the on command line given config file
45enum ConfigStatus { absent, empty, present };
46
[14de469]47// Specifying the cast type to be read of a parameter, see ParseForParameter()
48enum value_type { string_type, double_type, int_type, row_int, row_double, grid, lower_trigrid, upper_trigrid};
49
[c750cc]50// maximum length of any char array
[88b400]51enum { MAXSTRINGSIZE = 255 };
[c750cc]52
[10f641]53// various standard filenames
[88b400]54extern "C" const char *DEFAULTCONFIG; //!< default filename of config file
55extern "C" const char *CONVEXENVELOPE; //!< default filename of convex envelope tecplot data file
56extern "C" const char *KEYSETFILE; //!< default filename of BOSSANOVA 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 *STANDARDELEMENTSDB; //!< default filename of elements data base with masses, Z, VanDerWaals radii, ...
69extern "C" const char *STANDARDVALENCEDB; //!< default filename of valence number per element database
70extern "C" const char *STANDARDORBITALDB; //!< default filename of orbitals per element database
71extern "C" const char *STANDARDHBONDDISTANCEDB; //!< default filename of typial bond distance to hydrogen database
72extern "C" const char *STANDARDHBONDANGLEDB; //!< default filename of typial bond angle to hydrogen database
[110ceb]73
74// some values
[88b400]75extern "C" const double SOLVENTDENSITY_A;
76extern "C" const double SOLVENTDENSITY_a0;
[110ceb]77
[10f641]78
[88b400]79extern "C" const int UPDATECOUNT; //!< update ten sites per BOSSANOVA interval
[14de469]80
[88b400]81extern "C" const int STD_MENU_LENGTH;
82extern "C" const char STD_MENU_TITLE_SPACER;
83extern "C" const char STD_SEPERATOR_SPACER;
[5b9bba]84
[88b400]85extern "C" const char *MOLECUILDER_NAME;
[fa27ed]86
[11e206]87const extern unsigned int MAX_POOL_FRAGMENTATION;
88const extern unsigned int MAX_FRAGMENTATION_SKIPS;
[127a8e]89
[14de469]90#endif /*DEFS_HPP_*/
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