dihedral.cpp
222c95507e0cmaster

dihedral.cpp
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			/* ----------------------------------------------------------------------
			LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
			www.cs.sandia.gov/~sjplimp/lammps.html
			Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories

			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.
			------------------------------------------------------------------------- */

			#include "math.h"
			#include "dihedral.h"
			#include "atom.h"
			#include "error.h"

			/* ----------------------------------------------------------------------
			set dihedral contribution to Vdwl and Coulombic energy to 0.0
			DihedralCharmm will override this
			------------------------------------------------------------------------- */

			Dihedral::Dihedral()
			{
			allocated = 0;
			eng_vdwl = eng_coul = 0.0;
			PI = 4.0*atan(1.0);
			}

			/* ----------------------------------------------------------------------
			check if all coeffs are set
			------------------------------------------------------------------------- */

			void Dihedral::init()
			{
			if (!allocated) error->all("Dihedral coeffs are not set");
			for (int i = 1; i <= atom->ndihedraltypes; i++)
			if (setflag[i] == 0) error->all("All dihedral coeffs are not set");
			init_style();
			}