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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
#include <BALL/MOLMEC/PARAMETER/residueTorsions.h>
#include <BALL/MOLMEC/PARAMETER/forceFieldParameters.h>
using namespace std;
namespace BALL
{
bool ResidueTorsions::Data::operator == (const Data& data) const
{
return residue_name == data.residue_name &&
atom_name_A == data.atom_name_A&&
atom_name_B == data.atom_name_B&&
atom_name_C == data.atom_name_C&&
atom_name_D == data.atom_name_D;
}
bool ResidueTorsions::Data::operator != (const Data& data) const
{
return !(*this == data);
}
ResidueTorsions::ResidueTorsions()
: ParameterSection()
{
}
ResidueTorsions::~ResidueTorsions()
{
clear();
}
void ResidueTorsions::clear()
{
ParameterSection::clear();
}
bool ResidueTorsions::extractSection
(Parameters& parameters, const String& section_name)
{
return ParameterSection::extractSection(parameters, section_name);
}
bool ResidueTorsions::extractSection
(ForceFieldParameters& parameters, const String& section_name)
{
// check whether the parameters are valid
if (!parameters.isValid())
{
return false;
}
// extract the basis information
ParameterSection::extractSection(parameters, section_name);
// iterate over all keys and construct the hash map of vectors
for (Size i = 0; i < getNumberOfKeys(); i++)
{
String key = getKey(i);
String residue = key.getField(0);
// do we have an vector for this residue?
if (!torsions_.has(residue))
{
// create the vector
torsions_.insert(pair<String, vector<Data> >(residue, vector<Data>()));
}
// insert the torsions
torsions_[residue].push_back(Data(residue, key.getField(1), key.getField(2), key.getField(3), key.getField(4)));
all_torsions_.insert(key);
}
return true;
}
Size ResidueTorsions::getNumberOfResidueTorsions(const String& residue_name) const
{
// if we know this residue...
if (torsions_.has(residue_name))
{
// return the size of the corresponding array
return (Size)torsions_[residue_name].size();
}
return 0;
}
bool ResidueTorsions::assignTorsion
(const String& name, Position i, Data& torsion) const
{
// if we know this residue...
if (torsions_.has(name))
{
// ...verify the index...
Size max_index = (Size)torsions_[name].size();
if (i < (Position)max_index)
{
// ...and assign the torsion structure
torsion = torsions_[name][i];
return true;
}
}
return false;
}
bool ResidueTorsions::hasTorsion
(const String& residue, const String& atom_A, const String& atom_B,
const String& atom_C, const String& atom_D) const
{
String query = residue + " " + atom_A + " "
+ atom_B + " " + atom_C + " " + atom_D;
// is this a known torsion?
if (all_torsions_.has(query))
{
return true;
}
// reverse the order of the atoms and try again
query = residue + " " + atom_D + " "
+ atom_C + " " + atom_B + " " + atom_A;
return all_torsions_.has(query);
}
} // namespace BALL
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