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potential1210.h
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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#ifndef BALL_MOLMEC_PARAMETER_POTENTIAL1210_H
#define BALL_MOLMEC_PARAMETER_POTENTIAL1210_H
#ifndef BALL_FORMAT_PARAMETERSECTION_H
# include <BALL/FORMAT/parameterSection.h>
#endif
#ifndef BALL_MOLMEC_PARAMETER_ATOMTYPES_H
# include <BALL/MOLMEC/PARAMETER/atomTypes.h>
#endif
namespace BALL
{
class BALL_EXPORT Potential1210
: public ParameterSection
{
public:
enum
{
UNKNOWN
};
struct BALL_EXPORT Values
{
float A;
float B;
};
struct BALL_EXPORT Data
{
Atom* atom1;
Atom* atom2;
Values values;
};
Potential1210() ;
Potential1210(const Potential1210& pot1210) ;
virtual ~Potential1210() ;
virtual void clear() ;
virtual bool extractSection(ForceFieldParameters& parameters,
const String& section_name) ;
virtual bool extractSection(Parameters& parameters,
const String& section_name) ;
bool hasParameters(Atom::Type I, Atom::Type J) const ;
Potential1210::Values getParameters
(Atom::Type I, Atom::Type J) const ;
bool assignParameters
(Potential1210::Values& parameters,
Atom::Type I, Atom::Type J) const ;
const Potential1210& operator = (const Potential1210& pot1210) ;
bool operator == (const Potential1210& pot1210) const ;
protected:
Size number_of_atom_types_;
std::vector<float> A_;
std::vector<float> B_;
std::vector<bool> is_defined_;
std::vector<String> names_;
};
} // namespace BALL
#endif // BALL_MOLMEC_PARAMETER_POTENTIAL1210_H
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
atomTypes.h
BALL::Atom
Definition atom.h:90
BALL::Atom::Type
short Type
Definition atom.h:103
BALL::ForceFieldParameters
Definition forceFieldParameters.h:31
BALL::ParameterSection::ParameterSection
ParameterSection()
BALL::Parameters
Definition parameters.h:25
BALL::Potential1210::names_
std::vector< String > names_
Definition potential1210.h:133
BALL::Potential1210::number_of_atom_types_
Size number_of_atom_types_
Definition potential1210.h:125
BALL::Potential1210::B_
std::vector< float > B_
Definition potential1210.h:129
BALL::Potential1210::extractSection
virtual bool extractSection(ForceFieldParameters &parameters, const String &section_name)
BALL::Potential1210::~Potential1210
virtual ~Potential1210()
BALL::Potential1210::Potential1210
Potential1210()
BALL::Potential1210::A_
std::vector< float > A_
Definition potential1210.h:127
BALL::Potential1210::hasParameters
bool hasParameters(Atom::Type I, Atom::Type J) const
BALL::Potential1210::Potential1210
Potential1210(const Potential1210 &pot1210)
BALL::Potential1210::extractSection
virtual bool extractSection(Parameters &parameters, const String &section_name)
BALL::Potential1210::clear
virtual void clear()
BALL::Potential1210::getParameters
Potential1210::Values getParameters(Atom::Type I, Atom::Type J) const
BALL::Potential1210::UNKNOWN
@ UNKNOWN
Definition potential1210.h:32
BALL::Potential1210::assignParameters
bool assignParameters(Potential1210::Values &parameters, Atom::Type I, Atom::Type J) const
BALL::Potential1210::is_defined_
std::vector< bool > is_defined_
Definition potential1210.h:131
BALL::String
Definition string.h:57
BALL
Definition constants.h:13
BALL::Size
BALL_SIZE_TYPE Size
Definition COMMON/global.h:114
parameterSection.h
BALL::Potential1210::Data
Definition potential1210.h:42
BALL::Potential1210::Data::values
Values values
Definition potential1210.h:45
BALL::Potential1210::Data::atom2
Atom * atom2
Definition potential1210.h:44
BALL::Potential1210::Data::atom1
Atom * atom1
Definition potential1210.h:43
BALL::Potential1210::Values
Definition potential1210.h:36
BALL::Potential1210::Values::A
float A
Definition potential1210.h:37
BALL::Potential1210::Values::B
float B
Definition potential1210.h:38