Loading...
Searching...
No Matches
quadraticAngleBend.h
Go to the documentation of this file.
// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#ifndef BALL_MOLMEC_PARAMETER_QUADRATICANGLEBEND_H
#define BALL_MOLMEC_PARAMETER_QUADRATICANGLEBEND_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
#ifndef BALL_KERNEL_ATOM_H
# include <BALL/KERNEL/atom.h>
#endif
namespace BALL
{
class BALL_EXPORT QuadraticAngleBend
: public ParameterSection
{
public:
enum
{
UNKNOWN
};
struct BALL_EXPORT Values
{
float theta0;
float k;
};
struct BALL_EXPORT Data
{
Atom* atom1;
Atom* atom2;
Atom* atom3;
Values values;
};
QuadraticAngleBend();
virtual ~QuadraticAngleBend() ;
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, Atom::Type K) const;
QuadraticAngleBend::Values getParameters
(Atom::Type I, Atom::Type J, Atom::Type K) const;
bool assignParameters
(QuadraticAngleBend::Values& parameters,
Atom::Type I, Atom::Type J, Atom::Type K) const;
protected:
Size number_of_atom_types_;
vector<Values> values_;
vector<Index> value_index_;
};
} // namespace BALL
#endif // BALL_MOLMEC_PARAMETER_QUADRATICBONDSTRETCH_H
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
atomTypes.h
atom.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::QuadraticAngleBend::value_index_
vector< Index > value_index_
Definition quadraticAngleBend.h:96
BALL::QuadraticAngleBend::UNKNOWN
@ UNKNOWN
Definition quadraticAngleBend.h:35
BALL::QuadraticAngleBend::number_of_atom_types_
Size number_of_atom_types_
Definition quadraticAngleBend.h:92
BALL::QuadraticAngleBend::hasParameters
bool hasParameters(Atom::Type I, Atom::Type J, Atom::Type K) const
BALL::QuadraticAngleBend::assignParameters
bool assignParameters(QuadraticAngleBend::Values &parameters, Atom::Type I, Atom::Type J, Atom::Type K) const
BALL::QuadraticAngleBend::getParameters
QuadraticAngleBend::Values getParameters(Atom::Type I, Atom::Type J, Atom::Type K) const
BALL::QuadraticAngleBend::QuadraticAngleBend
QuadraticAngleBend()
BALL::QuadraticAngleBend::clear
virtual void clear()
BALL::QuadraticAngleBend::values_
vector< Values > values_
Definition quadraticAngleBend.h:94
BALL::QuadraticAngleBend::extractSection
virtual bool extractSection(ForceFieldParameters &parameters, const String &section_name)
BALL::QuadraticAngleBend::extractSection
virtual bool extractSection(Parameters &parameters, const String &section_name)
BALL::QuadraticAngleBend::~QuadraticAngleBend
virtual ~QuadraticAngleBend()
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::QuadraticAngleBend::Data
Definition quadraticAngleBend.h:45
BALL::QuadraticAngleBend::Data::values
Values values
Definition quadraticAngleBend.h:49
BALL::QuadraticAngleBend::Data::atom1
Atom * atom1
Definition quadraticAngleBend.h:46
BALL::QuadraticAngleBend::Data::atom3
Atom * atom3
Definition quadraticAngleBend.h:48
BALL::QuadraticAngleBend::Data::atom2
Atom * atom2
Definition quadraticAngleBend.h:47
BALL::QuadraticAngleBend::Values
Definition quadraticAngleBend.h:39
BALL::QuadraticAngleBend::Values::k
float k
Definition quadraticAngleBend.h:41
BALL::QuadraticAngleBend::Values::theta0
float theta0
Definition quadraticAngleBend.h:40