/* ---------------------------------------------------------------------- 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 DIHEDRAL_CLASS DihedralStyle(helix,DihedralHelix) #else #ifndef LMP_DIHEDRAL_HELIX_H #define LMP_DIHEDRAL_HELIX_H #include "stdio.h" #include "dihedral.h" namespace LAMMPS_NS { class DihedralHelix : public Dihedral { public: DihedralHelix(class LAMMPS *); virtual ~DihedralHelix(); virtual void compute(int, int); void coeff(int, char **); void write_restart(FILE *); void read_restart(FILE *); protected: double *aphi,*bphi,*cphi; void allocate(); }; } #endif #endif /* ERROR/WARNING messages: W: Dihedral problem: %d %ld %d %d %d %d Conformation of the 4 listed dihedral atoms is extreme; you may want to check your simulation geometry. E: Incorrect args for dihedral coefficients Self-explanatory. Check the input script or data file. */