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lammps/src/USER-CGDNA/pair_oxdna2_excv.cpp
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pair_oxdna2_excv.cpp
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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: Oliver Henrich (University of Strathclyde, Glasgow)
------------------------------------------------------------------------- */
#include <math.h>
#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include "pair_oxdna2_excv.h"
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
PairOxdna2Excv::PairOxdna2Excv(LAMMPS *lmp) : PairOxdnaExcv(lmp)
{
}
/* ---------------------------------------------------------------------- */
PairOxdna2Excv::~PairOxdna2Excv()
{
}
/* ----------------------------------------------------------------------
compute vector COM-excluded volume interaction sites in oxDNA2
------------------------------------------------------------------------- */
void PairOxdna2Excv::compute_interaction_sites(double e1[3],
double e2[3], double rs[3], double rb[3])
{
double d_cs_x=-0.34, d_cs_y=+0.3408, d_cb=+0.4;
rs[0] = d_cs_x*e1[0] + d_cs_y*e2[0];
rs[1] = d_cs_x*e1[1] + d_cs_y*e2[1];
rs[2] = d_cs_x*e1[2] + d_cs_y*e2[2];
rb[0] = d_cb*e1[0];
rb[1] = d_cb*e1[1];
rb[2] = d_cb*e1[2];
}
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