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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// $Id: atomTypes.C,v 1.13 2003/08/26 09:17:53 oliver Exp $
//
#include <BALL/MOLMEC/PARAMETER/atomTypes.h>
#include <BALL/MOLMEC/PARAMETER/forceFieldParameters.h>
using namespace std;
namespace BALL
{
AtomTypes::AtomTypes()
: ParameterSection(),
type_map_(),
names_()
{
}
AtomTypes::AtomTypes(const AtomTypes& atom_types)
: ParameterSection(atom_types),
type_map_(atom_types.type_map_),
names_(atom_types.names_)
{
}
AtomTypes::~AtomTypes()
{
clear();
valid_ = false;
}
void AtomTypes::clear()
{
names_.clear();
type_map_.clear();
ParameterSection::clear();
}
AtomTypes& AtomTypes::operator = (const AtomTypes& atom_types)
{
clear();
ParameterSection::operator = (atom_types);
names_ = atom_types.names_;
type_map_ = atom_types.type_map_;
return *this;
}
bool AtomTypes::extractSection
(Parameters& parameters, const String& section_name)
{
valid_ = true;
// extract the basis information
if (!ParameterSection::extractSection(parameters, section_name))
{
Log.error() << "AtomTypes::extractSection: didn't find section for " << section_name << endl;
return false;
}
// clear type map and name array
type_map_.clear();
names_.clear();
// insert the wildcard name for type 0 (ANY_TYPE)
names_.push_back(BALL_ATOM_UNKNOWN_NAME);
type_map_[BALL_ATOM_WILDCARD_NAME] = (Atom::Type)0;
type_map_[BALL_ATOM_UNKNOWN_NAME] = (Atom::Type)0;
// iterate over all entries and insert them into
// the hash map and the names_ array
for (Size i = 0; i < getNumberOfKeys(); i++)
{
// insert the name into the hash map
// and the names array
type_map_[getKey(i)] = (Atom::Type)(names_.size());
names_.push_back(getKey(i));
}
return true;
}
bool AtomTypes::hasType(const String& name) const
{
return type_map_.has(name);
}
Atom::Type AtomTypes::getType(const String& name) const
{
// try to find the name in the hash map
StringHashMap<Atom::Type>::ConstIterator it = type_map_.find(name);
if (it != type_map_.end())
{
return it->second;
}
else
{
return Atom::UNKNOWN_TYPE;
}
}
String AtomTypes::getTypeName(Atom::Type type) const
{
static const String empty_string;
if ((type < 0) || (type >= (Index)names_.size()))
{
return empty_string;
}
return names_[type];
}
Size AtomTypes::getNumberOfTypes() const
{
return (Size)names_.size();
}
bool AtomTypes::operator == (const AtomTypes& atom_types) const
{
return (ParameterSection::operator == (atom_types)
&& (type_map_ == atom_types.type_map_)
&& (names_ == atom_types.names_));
}
} // namespace BALL
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