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// $Id$
#include <sstream>
#include <stdio.h>
#include "atom.h"
#include "coord3d.h"
using namespace std;
namespace PTools{
Coord3D Atom::GetCoords() const {return mCoords;}
//! Convert an atom to a string
std::string Atom::ToString() const {
std::stringstream info;
info<<GetAtomId()<<" "<<GetType()<<" ";
info<<GetResidType()<<" "<<GetChainId()<<" "<<GetResidId();
Coord3D coord = GetCoords();
info<<PrintCoord(coord);
return info.str();
}
//! convert an atom to a string in PDB format
std::string Atom::ToPdbString() const
{
char output[81];
const char* atomname = GetType().c_str();
const char* residName = GetResidType().c_str();
int residnumber = GetResidId();
const char* chainID = GetChainId().c_str();
int atomnumber = GetAtomId();
Coord3D coord = GetCoords();
double x = coord.x;
double y = coord.y;
double z = coord.z ;
snprintf(output,80,"ATOM %5d %-4s%3s %1s%4d %8.3f%8.3f%8.3f%s\n",atomnumber,atomname,residName,chainID,residnumber,x,y,z,GetExtra().c_str());
output[79]='\n';
output[80]='\0';
return std::string(output);
}
//! translate an atom with a Coord3D vector
void Atom::Translate(const Coord3D& tr)
{
mCoords=mCoords+tr;
}
} // namespace PTools
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