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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#include <BALL/MOLMEC/PARAMETER/forceFieldParameters.h>
namespace BALL
{
ForceFieldParameters::ForceFieldParameters()
: Parameters(),
atom_types_()
{
valid_ = false;
}
ForceFieldParameters::ForceFieldParameters(const String& filename)
: Parameters(),
atom_types_()
{
// try to read the parameter file
INI_file_.setFilename(filename);
init();
}
ForceFieldParameters::ForceFieldParameters
(const ForceFieldParameters& force_field_parameter)
: Parameters(force_field_parameter),
atom_types_(force_field_parameter.atom_types_)
{
}
ForceFieldParameters::~ForceFieldParameters()
{
clear();
}
void ForceFieldParameters::clear()
{
// clean up everything
INI_file_.clear();
valid_ = false;
}
const ForceFieldParameters& ForceFieldParameters::operator =
(const ForceFieldParameters& param)
{
Parameters::operator = (param);
atom_types_ = param.atom_types_;
return *this;
}
AtomTypes& ForceFieldParameters::getAtomTypes()
{
return atom_types_;
}
bool ForceFieldParameters::init()
{
// call the init() method of Parameters
Parameters::init();
// extract the AtomTypes section
// set valid_ as extractSection checks for valid parameters!
valid_ &= atom_types_.extractSection(*this, "AtomTypes");
return valid_;
}
bool ForceFieldParameters::isValid() const
{
return (valid_ && atom_types_.isValid() && INI_file_.isValid());
}
bool ForceFieldParameters::operator == (const ForceFieldParameters& param) const
{
// ?????: Equality of the mother class Parameters
return (param.atom_types_ == atom_types_);
}
} // namespace BALL
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