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charmmEEF1.h
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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// Molecular Mechanics Parameter: class describing parameters needed
// for the EEF1 solvation component in the CHARMM force field
#ifndef BALL_MOLMEC_PARAMETER_CHARMMEEF1_H
#define BALL_MOLMEC_PARAMETER_CHARMMEEF1_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 CharmmEEF1
: public ParameterSection
{
public:
struct Values
{
float V;
float dG_ref;
float dG_free;
float r_min;
float sig_w;
float dH_ref;
float Cp_ref;
};
struct Data
{
Atom* atom;
Values values;
};
CharmmEEF1() ;
CharmmEEF1(const CharmmEEF1& charmm_EEF1) ;
virtual ~CharmmEEF1() ;
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) const ;
CharmmEEF1::Values getParameters(Atom::Type I) const ;
bool assignParameters(CharmmEEF1::Values& parameters, Atom::Type I)
const ;
const CharmmEEF1& operator = (const CharmmEEF1& charmm_EEF1) ;
bool operator == (const CharmmEEF1& charmm_EEF1) const ;
protected:
//_ ?????
Size number_of_atom_types_;
//_ ?????
float* V_;
//_ ?????
float* dG_ref_;
//_ ?????
float* dG_free_;
//_ ?????
float* dH_ref_;
//_ ?????
float* Cp_ref_;
//_ ?????
float* sig_w_;
//_ ?????
float* R_min_;
//_ ?????
bool* is_defined_;
};
} // namespace BALL
#endif // BALL_MOLMEC_PARAMETER_CHARMMEEF1_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::CharmmEEF1::extractSection
virtual bool extractSection(Parameters &parameters, const String &section_name)
BALL::CharmmEEF1::hasParameters
bool hasParameters(Atom::Type I) const
BALL::CharmmEEF1::dG_free_
float * dG_free_
Definition charmmEEF1.h:146
BALL::CharmmEEF1::assignParameters
bool assignParameters(CharmmEEF1::Values &parameters, Atom::Type I) const
BALL::CharmmEEF1::sig_w_
float * sig_w_
Definition charmmEEF1.h:155
BALL::CharmmEEF1::dH_ref_
float * dH_ref_
Definition charmmEEF1.h:149
BALL::CharmmEEF1::CharmmEEF1
CharmmEEF1(const CharmmEEF1 &charmm_EEF1)
BALL::CharmmEEF1::number_of_atom_types_
Size number_of_atom_types_
Definition charmmEEF1.h:137
BALL::CharmmEEF1::V_
float * V_
Definition charmmEEF1.h:140
BALL::CharmmEEF1::clear
virtual void clear()
BALL::CharmmEEF1::Cp_ref_
float * Cp_ref_
Definition charmmEEF1.h:152
BALL::CharmmEEF1::~CharmmEEF1
virtual ~CharmmEEF1()
BALL::CharmmEEF1::extractSection
virtual bool extractSection(ForceFieldParameters &parameters, const String &section_name)
BALL::CharmmEEF1::getParameters
CharmmEEF1::Values getParameters(Atom::Type I) const
BALL::CharmmEEF1::dG_ref_
float * dG_ref_
Definition charmmEEF1.h:143
BALL::CharmmEEF1::is_defined_
bool * is_defined_
Definition charmmEEF1.h:161
BALL::CharmmEEF1::R_min_
float * R_min_
Definition charmmEEF1.h:158
BALL::CharmmEEF1::CharmmEEF1
CharmmEEF1()
BALL::ForceFieldParameters
Definition forceFieldParameters.h:31
BALL::ParameterSection::ParameterSection
ParameterSection()
BALL::Parameters
Definition parameters.h:25
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::CharmmEEF1::Data
Definition charmmEEF1.h:56
BALL::CharmmEEF1::Data::values
Values values
?????
Definition charmmEEF1.h:60
BALL::CharmmEEF1::Data::atom
Atom * atom
?????
Definition charmmEEF1.h:58
BALL::CharmmEEF1::Values
Definition charmmEEF1.h:36
BALL::CharmmEEF1::Values::r_min
float r_min
?????
Definition charmmEEF1.h:44
BALL::CharmmEEF1::Values::dG_free
float dG_free
?????
Definition charmmEEF1.h:42
BALL::CharmmEEF1::Values::V
float V
?????
Definition charmmEEF1.h:38
BALL::CharmmEEF1::Values::dG_ref
float dG_ref
?????
Definition charmmEEF1.h:40
BALL::CharmmEEF1::Values::sig_w
float sig_w
?????
Definition charmmEEF1.h:46
BALL::CharmmEEF1::Values::Cp_ref
float Cp_ref
?????
Definition charmmEEF1.h:50
BALL::CharmmEEF1::Values::dH_ref
float dH_ref
?????
Definition charmmEEF1.h:48