Loading...
Searching...
No Matches
quadraticBondStretch.h
Go to the documentation of this file.
// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#ifndef BALL_MOLMEC_PARAMETER_QUADRATICBONDSTRETCH_H
#define BALL_MOLMEC_PARAMETER_QUADRATICBONDSTRETCH_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 QuadraticBondStretch
: public ParameterSection
{
public:
enum
{
UNKNOWN
};
struct BALL_EXPORT Values
{
float r0;
float k;
};
struct BALL_EXPORT Data
{
Atom* atom1;
Atom* atom2;
Values values;
};
QuadraticBondStretch();
virtual ~QuadraticBondStretch() ;
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;
QuadraticBondStretch::Values getParameters
(Atom::Type I, Atom::Type J) const;
bool assignParameters
(QuadraticBondStretch::Values& parameters,
Atom::Type I, Atom::Type J) const;
protected:
Size number_of_atom_types_;
float* k_;
float* r0_;
bool* is_defined_;
String* names_;
};
} // namespace BALL
#endif // BALL_MOLMEC_PARAMETER_QUADRATICBONDSTRETCH_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::QuadraticBondStretch::number_of_atom_types_
Size number_of_atom_types_
Definition quadraticBondStretch.h:90
BALL::QuadraticBondStretch::getParameters
QuadraticBondStretch::Values getParameters(Atom::Type I, Atom::Type J) const
BALL::QuadraticBondStretch::UNKNOWN
@ UNKNOWN
Definition quadraticBondStretch.h:32
BALL::QuadraticBondStretch::extractSection
virtual bool extractSection(Parameters &parameters, const String &section_name)
BALL::QuadraticBondStretch::assignParameters
bool assignParameters(QuadraticBondStretch::Values &parameters, Atom::Type I, Atom::Type J) const
BALL::QuadraticBondStretch::~QuadraticBondStretch
virtual ~QuadraticBondStretch()
BALL::QuadraticBondStretch::r0_
float * r0_
Definition quadraticBondStretch.h:94
BALL::QuadraticBondStretch::names_
String * names_
Definition quadraticBondStretch.h:98
BALL::QuadraticBondStretch::k_
float * k_
Definition quadraticBondStretch.h:92
BALL::QuadraticBondStretch::QuadraticBondStretch
QuadraticBondStretch()
BALL::QuadraticBondStretch::is_defined_
bool * is_defined_
Definition quadraticBondStretch.h:96
BALL::QuadraticBondStretch::hasParameters
bool hasParameters(Atom::Type I, Atom::Type J) const
BALL::QuadraticBondStretch::extractSection
virtual bool extractSection(ForceFieldParameters &parameters, const String &section_name)
BALL::QuadraticBondStretch::clear
virtual void clear()
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::QuadraticBondStretch::Data
Definition quadraticBondStretch.h:42
BALL::QuadraticBondStretch::Data::values
Values values
Definition quadraticBondStretch.h:45
BALL::QuadraticBondStretch::Data::atom1
Atom * atom1
Definition quadraticBondStretch.h:43
BALL::QuadraticBondStretch::Data::atom2
Atom * atom2
Definition quadraticBondStretch.h:44
BALL::QuadraticBondStretch::Values
Definition quadraticBondStretch.h:36
BALL::QuadraticBondStretch::Values::k
float k
Definition quadraticBondStretch.h:38
BALL::QuadraticBondStretch::Values::r0
float r0
Definition quadraticBondStretch.h:37