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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@64 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2006-10-03 17:52:58 +00:00
parent b2c1d705e2
commit 1a55f94e8a
91 changed files with 9 additions and 20299 deletions
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36
src/improper.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 "improper.h"
#include "atom.h"
#include "error.h"
/* ---------------------------------------------------------------------- */
Improper::Improper()
{
allocated = 0;
PI = 4.0*atan(1.0);
}
/* ----------------------------------------------------------------------
check if all coeffs are set
------------------------------------------------------------------------- */
void Improper::init()
{
if (!allocated) error->all("Improper coeffs are not set");
for (int i = 1; i <= atom->nimpropertypes; i++)
if (setflag[i] == 0) error->all("All improper coeffs are not set");
}