git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14790 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/compute_angle.h

@@ -0,0 +1,67 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   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.
+------------------------------------------------------------------------- */
+
+#ifdef COMPUTE_CLASS
+
+ComputeStyle(angle,ComputeAngle)
+
+#else
+
+#ifndef LMP_COMPUTE_ANGLE_H
+#define LMP_COMPUTE_ANGLE_H
+
+#include "compute.h"
+
+namespace LAMMPS_NS {
+
+class ComputeAngle : public Compute {
+ public:
+  ComputeAngle(class LAMMPS *, int, char **);
+  ~ComputeAngle();
+  void init();
+  void compute_vector();
+
+ private:
+  int nsub;
+  class AngleHybrid *angle;
+  double *emine;
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Compute bond must use group all
+
+Bond styles accumlate energy on all atoms.
+
+E: Unrecognized bond style in compute bond command
+
+Self-explanatory.
+
+E: Energy was not tallied on needed timestep
+
+You are using a thermo keyword that requires potentials to
+have tallied energy, but they didn't on this timestep.  See the
+variable doc page for ideas on how to make this work.
+
+*/