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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#include <BALL/FORMAT/MOPACInputFile.h>
#include <BALL/KERNEL/system.h>
#include <BALL/KERNEL/atom.h>
#include <BALL/KERNEL/PDBAtom.h>
#include <BALL/KERNEL/bond.h>
#include <BALL/KERNEL/PTE.h>
namespace BALL
{
MOPACInputFile::MOPACInputFile()
: GenericMolFile(),
default_mopac_keywords_("AM1 MMOK GEO-OK BONDS PRECISE")
{
}
MOPACInputFile::MOPACInputFile(const String& name, File::OpenMode open_mode)
: GenericMolFile(),
default_mopac_keywords_("AM1 MMOK GEO-OK BONDS PRECISE")
{
open(name, open_mode);
}
MOPACInputFile::~MOPACInputFile()
{
}
void MOPACInputFile::writeHeader_(AtomContainer const& ac)
{
String mopac_keywords = default_mopac_keywords_;
if (ac.hasProperty("MOPAC-Keywords"))
mopac_keywords = ac.getProperty("MOPAC-Keywords").toString();
// TODO: take the correct charge
String charge = "CHARGE=0";
String multiplicity = "SINGLET";
if (ac.hasProperty("SpinMultiplicity"))
multiplicity = ac.getProperty("SpinMultiplicity").toString();
mopac_keywords += " " + charge + " " + multiplicity;
String comment = "Generated by BALL for " + ac.getName() + "\n";
File& f = static_cast<File&>(*this);
f << mopac_keywords << std::endl;
f << comment << std::endl;
}
// TODO: warn if odd number of electrons and charge / multiplicity not set
void MOPACInputFile::writeAtoms_(const AtomContainer& ac)
{
File& f = static_cast<File&>(*this);
Size number_of_electrons = 0;
for (AtomConstIterator at_it = ac.beginAtom(); +at_it; ++at_it)
{
String line(256, "%5s%12.4lf 1 %12.4lf 1 %12.4lf 1 \n",
at_it->getElement().getSymbol().c_str(), at_it->getPosition().x,
at_it->getPosition().y, at_it->getPosition().z);
f << line;
number_of_electrons += at_it->getElement().getAtomicNumber();
}
f << std::endl;
}
bool MOPACInputFile::write(const System& system)
{
if (!isOpen() || getOpenMode() != std::ios::out)
{
throw(File::CannotWrite(__FILE__, __LINE__, name_));
}
writeHeader_(system);
writeAtoms_(system);
return true;
}
bool MOPACInputFile::write(const Molecule& molecule)
{
if (!isOpen() || getOpenMode() != std::ios::out)
{
throw(File::CannotWrite(__FILE__, __LINE__, name_));
}
writeHeader_(molecule);
writeAtoms_(molecule);
return true;
}
}
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