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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// $Id: solventDescriptor.C,v 1.10 2004/11/07 19:54:59 oliver Exp $
//
#include <BALL/SOLVATION/solventDescriptor.h>
using namespace std;
namespace BALL
{
SolventDescriptor::SolventDescriptor()
: name_(""),
number_density_(0),
solvent_atoms_(),
valid_(false)
{
}
SolventDescriptor::SolventDescriptor(const SolventDescriptor& solvent)
: name_(solvent.name_),
number_density_(solvent.number_density_),
solvent_atoms_(solvent.solvent_atoms_),
valid_(solvent.valid_)
{
}
SolventDescriptor::SolventDescriptor(const String& name,
float number_density,
const std::vector<SolventAtomDescriptor>& atom_list)
: name_(name),
number_density_(number_density),
solvent_atoms_(atom_list)
{
// ?????: Definieren, wann ein Solvent-Descriptor g�ltig ist.
valid_ = true;
}
void SolventDescriptor::clear()
{
name_ = "";
number_density_ = 0.0;
solvent_atoms_.clear();
valid_ = false;
}
SolventDescriptor::~SolventDescriptor()
{
clear();
valid_ = false;
}
const SolventDescriptor& SolventDescriptor::operator =
(const SolventDescriptor& descriptor)
{
name_ = descriptor.name_;
number_density_ = descriptor.number_density_;
solvent_atoms_ = descriptor.solvent_atoms_;
valid_ = descriptor.valid_;
return *this;
}
void SolventDescriptor::setName(const String& name)
{
name_ = name;
}
const String& SolventDescriptor::getName() const
{
return name_;
}
void SolventDescriptor::setNumberDensity(float number_density)
{
number_density_ = number_density;
}
float SolventDescriptor::getNumberDensity() const
{
return number_density_;
}
void SolventDescriptor::setSolventAtomDescriptorList(const
std::vector<SolventAtomDescriptor>& solvent_atoms)
{
solvent_atoms_ = solvent_atoms;
}
const std::vector<SolventAtomDescriptor>&
SolventDescriptor::getSolventAtomDescriptorList() const
{
return solvent_atoms_;
}
std::vector<SolventAtomDescriptor>&
SolventDescriptor::getSolventAtomDescriptorList()
{
return solvent_atoms_;
}
Size SolventDescriptor::getNumberOfAtomTypes() const
{
return (Size)solvent_atoms_.size();
}
const SolventAtomDescriptor& SolventDescriptor::getAtomDescriptor(Position index) const
{
if (index >= solvent_atoms_.size())
{
throw(Exception::IndexOverflow(__FILE__, __LINE__, index, (Size)solvent_atoms_.size()));
}
return solvent_atoms_[index];
}
SolventAtomDescriptor& SolventDescriptor::getAtomDescriptor(Position index)
{
if (index >= solvent_atoms_.size())
{
throw(Exception::IndexOverflow(__FILE__, __LINE__, index, (Size)solvent_atoms_.size()));
}
return solvent_atoms_[index];
}
bool SolventDescriptor::isValid() const
{
return valid_;
}
bool SolventDescriptor::operator == (const SolventDescriptor& descriptor) const
{
if (solvent_atoms_.size() != descriptor.solvent_atoms_.size())
{
// if the solvent descriptions have different sizes, they cannot be equal
return false;
}
// go through all elements of the solvent desccription and check equality.
// NOTE: This implementation does not recognize descriptions that
// have the atoms in different order!
vector<SolventAtomDescriptor>::const_iterator it = solvent_atoms_.begin();
vector<SolventAtomDescriptor>::const_iterator it2 = descriptor.solvent_atoms_.begin();
for (; it != solvent_atoms_.end(); ++it, ++it2)
{
if ((it->type != it2->type)
|| (it->element_symbol != it2->element_symbol)
|| (it->radius != it2->radius)
|| (it->number_of_atoms != it2->number_of_atoms))
{
return false;
}
}
return true;
}
}
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