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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// $Id: claverieParameter.C,v 1.7 2002/02/27 12:24:03 sturm Exp $
#include <BALL/SOLVATION/claverieParameter.h>
using namespace std;
namespace BALL
{
ClaverieParameter::ClaverieParameter()
: ParameterSection(),
parameters_(),
indices_()
{
}
ClaverieParameter::ClaverieParameter(const ClaverieParameter& param)
: ParameterSection(param),
parameters_(param.parameters_),
indices_(param.indices_)
{
}
ClaverieParameter::~ClaverieParameter()
{
clear();
valid_ = false;
}
void ClaverieParameter::clear()
{
ParameterSection::clear();
parameters_.clear();
indices_.clear();
}
const ClaverieParameter& ClaverieParameter::operator = (const ClaverieParameter& param)
{
ParameterSection::operator = (param);
parameters_ = param.parameters_;
indices_ = param.indices_;
return *this;
}
bool ClaverieParameter::hasParameters(Atom::Type solvent_type, Atom::Type solute_type) const
{
return indices_.has(solvent_type) && indices_.has(solute_type);
}
std::pair<float, float> ClaverieParameter::getParameters(Atom::Type solvent_type, Atom::Type solute_type) const
{
float K_m;
float R_m;
float K_s;
float R_s;
std::pair<float, float> params;
K_s = parameters_[indices_[solvent_type]].first;
K_m = parameters_[indices_[solute_type]].first;
R_s = parameters_[indices_[solvent_type]].second;
R_m = parameters_[indices_[solute_type]].second;
/*
// DEBUG
Log.info() << "solvent_type = " << solvent_type << endl;
Log.info() << "solute_type = " << solute_type << endl;
Log.info() << "K_s = " << K_s << " R_s = " << R_s << endl;
Log.info() << "K_m = " << K_m << " R_m = " << R_m << endl;
*/
params.first = K_m * K_s;
params.second = 2 * sqrt( R_s * R_m );
return params;
}
std::pair<float, float> ClaverieParameter::getParameters(Atom::Type type) const
{
return parameters_[indices_[type]];
}
const ::std::vector< ::std::pair<float, float> >& ClaverieParameter::getParameters() const
{
return parameters_;
}
const HashMap<Atom::Type, Index>& ClaverieParameter::getIndices() const
{
return indices_;
}
bool ClaverieParameter::operator == (const ClaverieParameter& param) const
{
return ((ParameterSection::operator == (param))
&& (parameters_ == param.parameters_)
&& (indices_ == param.indices_));
}
bool ClaverieParameter::extractSection(ForceFieldParameters& parameters, const String& section_name)
{
if (!parameters.isValid())
{
return false;
}
ParameterSection::extractSection(parameters, section_name);
if (!hasVariable("K") || !hasVariable("R"))
{
Log.error() << "Variable missing." << endl;
return false;
}
else
{
AtomTypes& atom_types = parameters.getAtomTypes();
Size number_of_keys = getNumberOfKeys();
parameters_.resize(number_of_keys);
Size index_K = getColumnIndex("K");
Size index_R = getColumnIndex("R");
for (Index i = 0; i < (Index) number_of_keys; ++i)
{
String type_name = getKey(i);
if (atom_types.has(type_name))
{
parameters_[i].first = getValue(i, index_K).toFloat();
parameters_[i].second = getValue(i, index_R).toFloat();
indices_.insert(std::pair<Atom::Type, Index>(atom_types.getType(type_name), i));
/*
// DEBUG
Log.info() << type_name << " (" << atom_types.getType(type_name)
<< "): " << parameters_[i].first << " " << parameters_[i].second
<< endl;
*/
}
else
{
Log.error() << "Cannot assign atom type " << type_name << endl;
return false;
}
}
}
return true;
}
}
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