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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// $Id: assignment.C,v 1.6 2002/02/27 12:20:30 sturm Exp $
#include "global.h"
#include "assignment.h"
#include <BALL/STRUCTURE/defaultProcessors.h>
using namespace std;
void assignCharges(System& system)
{
if (clear_charges)
{
// clear all charges in the system
system.apply(clear_charge_proc);
}
else
{
// assign the current charge set
if (use_charge_rules)
{
system.apply(charge_rules);
}
else
{
system.apply(charges);
}
}
if (verbose)
{
AtomIterator atom_it = system.beginAtom();
float charge = 0.0;
for (; +atom_it; ++atom_it)
{
charge += atom_it->getCharge();
}
Log.info() << "assigned a total charge of " << charge << " e0" << endl;
}
}
void assignRadii(System& system)
{
// assign the current charge set
if (use_radius_rules)
{
system.apply(radius_rules);
}
else
{
system.apply(radii);
}
}
void normalizeNames(System& system)
{
if (normalize_names)
{
// create a fragment DB id required
if (frag_db == 0)
{
frag_db = new FragmentDB;
}
// apply the normalize names processor
system.apply(frag_db->normalize_names);
}
}
void buildBonds(System& system)
{
if (build_bonds)
{
// create a fragment DB id required
if (frag_db == 0)
{
frag_db = new FragmentDB;
}
// apply the normalize names processor
system.apply(frag_db->build_bonds);
}
}
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