/usr/include/BALL/MOLMEC/PARAMETER/charmmEEF1.h is in libball1.4-dev 1.4.3~beta1-4.
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// 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
{
/** Force Field Parameter Section for CHARMM EEF1.
This class reads and administers a parameter set of solvation
parameters for the CHARMM/EEF1 force field (Lazaridis, Karplus, ???). \par
armmEEF1.h
\ingroup MolmecParameters
*/
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;
};
/** @name Constructors and Destructor
*/
//@{
/** Default constructor.
*/
CharmmEEF1() ;
/** Copy constructor
*/
CharmmEEF1(const CharmmEEF1& charmm_EEF1) ;
/** Destructor.
*/
virtual ~CharmmEEF1() ;
/** Clear method.
*/
virtual void clear() ;
//@}
/** Reads a parameter section from an INI file.
This method reads the section given in section_name from ini_file,
interprets (if given) a format line, reads the data from this
section according to the format, and builds some datastructures for
fast and easy acces this data.
*/
virtual bool extractSection(ForceFieldParameters& parameters,
const String& section_name) ;
/** ?????
*/
virtual bool extractSection(Parameters& parameters,
const String& section_name) ;
/** Queries whether a parameter set is defined for the given atom type.
*/
bool hasParameters(Atom::Type I) const ;
/** Returns the parameters for a given atom type combination.
*/
CharmmEEF1::Values getParameters(Atom::Type I) const ;
/** Assign the parameters for a given atom type combination.
If no parameters are defined for this combination, false is
returned and nothing is changed.
*/
bool assignParameters(CharmmEEF1::Values& parameters, Atom::Type I)
const ;
/** @name Assignment
*/
//@{
/** Assignment operator
*/
const CharmmEEF1& operator = (const CharmmEEF1& charmm_EEF1) ;
//@}
/** @name Predicates
*/
//@{
/** Equality operator
*/
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
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