BALL: quadraticBondStretch.h Source File

00001 // -*- Mode: C++; tab-width: 2; -*-
00002 // vi: set ts=2:
00003 //
00004  
00005 #ifndef BALL_MOLMEC_PARAMETER_QUADRATICBONDSTRETCH_H
00006 #define BALL_MOLMEC_PARAMETER_QUADRATICBONDSTRETCH_H
00007 
00008 #ifndef BALL_FORMAT_PARAMETERSECTION_H
00009 # include <BALL/FORMAT/parameterSection.h>
00010 #endif
00011 
00012 #ifndef BALL_MOLMEC_PARAMETER_ATOMTYPES_H
00013 # include <BALL/MOLMEC/PARAMETER/atomTypes.h>
00014 #endif
00015 
00016 namespace BALL 
00017 {
00025   class BALL_EXPORT QuadraticBondStretch 
00026     : public ParameterSection
00027   {
00028     public:
00029 
00030     enum 
00031     {
00032       UNKNOWN
00033     };
00034 
00035     struct BALL_EXPORT Values 
00036     {
00037       float r0;
00038       float k;
00039     };
00040 
00041     struct BALL_EXPORT Data
00042     {
00043       Atom* atom1;
00044       Atom* atom2;
00045       Values values;
00046     };
00047 
00048 
00051     QuadraticBondStretch();
00052 
00055     virtual ~QuadraticBondStretch() ;
00056 
00059     virtual void clear() ;
00060 
00066     virtual bool extractSection(ForceFieldParameters& parameters, const String& section_name);
00067 
00069     virtual bool extractSection(Parameters& parameters, const String& section_name);
00070 
00073     bool hasParameters(Atom::Type I, Atom::Type J) const;
00074     
00077     QuadraticBondStretch::Values getParameters
00078       (Atom::Type I, Atom::Type J) const;
00079     
00084     bool assignParameters
00085       (QuadraticBondStretch::Values& parameters, 
00086        Atom::Type I, Atom::Type J) const;   
00087 
00088     protected:
00089 
00090     Size                  number_of_atom_types_;
00091 
00092     float*                k_;
00093     
00094     float*                r0_;
00095 
00096     bool*                 is_defined_;
00097       
00098     String*               names_;
00099   };
00100 } // namespace BALL
00101 
00102 #endif // BALL_MOLMEC_PARAMETER_QUADRATICBONDSTRETCH_H