git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@26 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/improper.cpp

@@ -0,0 +1,36 @@
+/* ----------------------------------------------------------------------
+   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");
+}