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solventParameter.h
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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// $Id: solventParameter.h,v 1.17 2005/12/23 17:02:00 amoll Exp $
//
#ifndef BALL_SOLVATION_SOLVENTPARAMETER_H
#define BALL_SOLVATION_SOLVENTPARAMETER_H
#ifndef BALL_SOLVATION_SOLVENTDESCRIPTOR_H
# include <BALL/SOLVATION/solventDescriptor.h>
#endif
#ifndef BALL_FORMAT_PARAMETERS_H
# include <BALL/FORMAT/parameters.h>
#endif
#ifndef BALL_FORMAT_PARAMETERSECTION_H
# include <BALL/FORMAT/parameterSection.h>
#endif
#ifndef BALL_MOLMEC_PARAMETER_FORCEFIELDPARAMETERS_H
# include <BALL/MOLMEC/PARAMETER/forceFieldParameters.h>
#endif
namespace BALL
{
class BALL_EXPORT SolventParameter
: public ParameterSection
{
public:
BALL_CREATE(SolventParameter)
SolventParameter();
//SolventParameter(Parameters& parameters);
SolventParameter(const SolventParameter& param);
SolventParameter(const AtomTypes& atom_types);
virtual ~SolventParameter();
const SolventParameter& operator = (const SolventParameter& param);
virtual void clear();
const SolventDescriptor& getSolventDescriptor() const;
SolventDescriptor& getSolventDescriptor();
const String& getSolventName() const;
const float& getSolventDensity() const;
const std::vector<SolventAtomDescriptor>& getSolventDescription() const;
bool operator == (const SolventParameter& param) const;
virtual bool extractSection(Parameters& parameters, const String& section_name);
protected:
/*_ The name of the solvent description freom the INI file
*/
String name_;
/*_ The density of the solvent description freom the INI file
*/
float number_density_;
/*_ The atoms of the solvent description freom the INI file
*/
std::vector<SolventAtomDescriptor> solvent_atoms_;
/*_ The solvent descriptor to be created
*/
SolventDescriptor solvent_descriptor_;
/*_
*/
AtomTypes atom_types_;
};
} // namespace BALL
#endif // BALL_SOLVATION_SOLVENTPARAMETER_H
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
BALL::AtomTypes
Definition atomTypes.h:30
BALL::ParameterSection::ParameterSection
ParameterSection()
BALL::Parameters
Definition parameters.h:25
BALL::SolventAtomDescriptor
Definition solventDescriptor.h:29
BALL::SolventDescriptor
Definition solventDescriptor.h:63
BALL::SolventParameter::getSolventDescriptor
const SolventDescriptor & getSolventDescriptor() const
BALL::SolventParameter::SolventParameter
SolventParameter()
BALL::SolventParameter::clear
virtual void clear()
BALL::SolventParameter::solvent_atoms_
std::vector< SolventAtomDescriptor > solvent_atoms_
Definition solventParameter.h:130
BALL::SolventParameter::getSolventName
const String & getSolventName() const
BALL::SolventParameter::getSolventDensity
const float & getSolventDensity() const
BALL::SolventParameter::solvent_descriptor_
SolventDescriptor solvent_descriptor_
Definition solventParameter.h:134
BALL::SolventParameter::name_
String name_
Definition solventParameter.h:122
BALL::SolventParameter::extractSection
virtual bool extractSection(Parameters &parameters, const String &section_name)
BALL::SolventParameter::number_density_
float number_density_
Definition solventParameter.h:126
BALL::SolventParameter::atom_types_
AtomTypes atom_types_
Definition solventParameter.h:138
BALL::SolventParameter::getSolventDescription
const std::vector< SolventAtomDescriptor > & getSolventDescription() const
BALL::String
Definition string.h:57
BALL_CREATE
#define BALL_CREATE(name)
Definition create.h:62
forceFieldParameters.h
BALL
Definition constants.h:13
std
STL namespace.
parameterSection.h
parameters.h
solventDescriptor.h