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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#include <BALL/STRUCTURE/RDFParameter.h>
#include <BALL/STRUCTURE/RDFSection.h>
#include <BALL/MOLMEC/PARAMETER/forceFieldParameters.h>
using namespace std;
namespace BALL
{
RDFParameter::RDFParameter()
: ParameterSection(),
rdf_list_(),
rdf_indices_()
{
}
RDFParameter::RDFParameter(const RDFParameter& rdf_parameter)
: ParameterSection(rdf_parameter),
rdf_list_(rdf_parameter.rdf_list_),
rdf_indices_(rdf_parameter.rdf_indices_)
{
}
RDFParameter::~RDFParameter()
{
clear();
valid_ = false;
}
const RDFParameter& RDFParameter::operator = (const RDFParameter& parameter)
{
ParameterSection::operator = (parameter);
rdf_list_ = parameter.rdf_list_;
rdf_indices_ = parameter.rdf_indices_;
return *this;
}
void RDFParameter::clear()
{
ParameterSection::clear();
rdf_list_.clear();
rdf_indices_.clear();
valid_ = false;
}
bool RDFParameter::hasRDF(Atom::Type solvent_atom_type,
Atom::Type solute_atom_type) const
{
if (rdf_indices_.has(solvent_atom_type))
{
return rdf_indices_[solvent_atom_type].has(solute_atom_type);
}
else
{
return false;
}
}
bool RDFParameter::hasParameters(Atom::Type solvent_atom_type,
Atom::Type solute_atom_type) const
{
return hasRDF(solvent_atom_type, solute_atom_type);
}
Position RDFParameter::getIndex(Atom::Type type_i, Atom::Type type_j)
const
{
if (hasRDF(type_i, type_j))
{
return rdf_indices_[type_i][type_j];
}
else
{
return INVALID_Position;
}
}
const RadialDistributionFunction& RDFParameter::getRDF(Position index)
const
{
if (index < rdf_list_.size())
{
return rdf_list_[index];
}
else
{
Log.error() << "RDFParameter::getRDF(): "
<< "Index out of range." <<endl;
return RTTI::getDefault<RadialDistributionFunction>();
}
}
const RadialDistributionFunction& RDFParameter::getRDF(Atom::Type type_i,
Atom::Type type_j) const
{
if (hasRDF(type_i, type_j))
{
Position index = getIndex(type_i, type_j);
if (index != INVALID_Position)
{
return getRDF(index);
}
else
{
Log.error() << "RDFParameter::getRDF(): "
<< "RDf for type combination (" << type_i << "," << type_j
<< ") could not be found." << endl
<< "Something went terribly wrong." << endl;
return RTTI::getDefault<RadialDistributionFunction>();
}
}
else
{
Log.error() << "RDFParameter::getRDF(): "
<< "no RDf defined for type combination (" << type_i << ","
<< type_j << ")" << endl;
return RTTI::getDefault<RadialDistributionFunction>();
}
}
bool RDFParameter::extractSection(ForceFieldParameters& parameters,
const String& section_name)
{
if (!parameters.isValid())
{
return false;
}
// first clear the instance, just in case there is something left from
// before
clear();
ParameterSection::extractSection(parameters, section_name);
Size index_name = getColumnIndex("name");
String key;
String type_name_i;
String type_name_j;
Atom::Type type_i;
Atom::Type type_j;
Size number_of_keys = getNumberOfKeys();
AtomTypes& atom_types = parameters.getAtomTypes();
for (Size i = 0; i < number_of_keys; ++i)
{
key = getKey(i);
if ((key.size() > 0) && (key.find_first_of(" ", 0) > 0))
{
type_name_i = key.before(" ", 0);
type_name_j = key.after(" ", 0);
/*
Log.info() << "About to read RDF for combination " << type_name_i
<< " " << type_name_j << endl;
*/
if ((atom_types.hasType(type_name_i)) &&
(atom_types.hasType(type_name_j)))
{
type_i = atom_types.getType(type_name_i);
type_j = atom_types.getType(type_name_j);
String name_ij = getValue(i, index_name);
HashMap<Atom::Type, HashMap<Atom::Type, Position> >::Iterator it;
RDFSection rdf_section;
if (rdf_section.extractSection(parameters, name_ij))
{
rdf_list_.push_back(rdf_section.getRDF());
Position index = (Position)rdf_list_.size() - 1;
if (rdf_indices_.has(type_i))
{
it = rdf_indices_.find(type_i);
if (it->second.has(type_j))
{
Log.error() << "RDFParameter::extractSection(): "
<< "Trying to overwrite existing definition." << endl;
return false;
}
else
{
// Hier wird der Typ klar.
it->second.insert(std::pair<Atom::Type, Position>(type_j, index));
}
}
else
{
HashMap<Atom::Type, Position> tmp;
tmp[type_j] = index;
rdf_indices_.insert(std::pair<Atom::Type,
HashMap<Atom::Type, Position> >(type_i, tmp));
}
}
else
{
Log.error() << "RDFParameter::extractSection(): "
<< "Cannot read RDF section" << endl;
return false;
}
}
else
{
Log.error() << "RDFParameter::extractSection(): "
<< "cannot assign atom types."<< endl;
return false;
}
}
}
return true;
}
}
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