source: molecuilder/src/defs.hpp@ 941b66

/** \file defs.hpp
 * 
 * Constant definitons and enumerations.
 * 
 */

#ifndef DEFS_HPP_
#define DEFS_HPP_

using namespace std;

#define MYEPSILON 1e-13   //!< machine epsilon precision
#define NDIM  3   //!< number of spatial dimensions
#define MAX_ELEMENTS 128  //!< maximum number of elements for certain lookup tables 
#define AtomicLengthToAngstroem  0.52917721 //!< conversion factor from atomic length/bohrradius to angstroem
#define BONDTHRESHOLD 0.5   //!< CSD threshold in bond check which is the width of the interval whose center is the sum of the covalent radii 

enum BondOrderScheme { NoScheme, BottomUp, TopDown, ANOVA, Combined }; //!< Fragmentation scheme used in BOSS

enum EdgeType { Undetermined, TreeEdge, BackEdge }; //!< edge type in a graph after Depth-First-Search analysis.

enum Shading { white, lightgray, darkgray, black };  //!< color in Breadth-First-Search analysis

enum CutCyclicBond { KeepBond,  SaturateBond }; //!< Saturation scheme either atom- or bondwise 

// Specifting whether a value in the parameter file must be specified or is optional
enum necessity { optional,    //!< parameter is optional, if not given sensible value is chosen
                 critical     //!< parameter must be given or programme won't initiate
               };

// Specifying the cast type to be read of a parameter, see ParseForParameter()
enum value_type { string_type, double_type, int_type, row_int, row_double, grid, lower_trigrid, upper_trigrid}; 


#endif /*DEFS_HPP_*/