1 /* -*- c++ -*- ---------------------------------------------------------- 2 LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator 3 https://www.lammps.org/, Sandia National Laboratories 4 Steve Plimpton, sjplimp@sandia.gov 5 6 Copyright (2003) Sandia Corporation. Under the terms of Contract 7 DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains 8 certain rights in this software. This software is distributed under 9 the GNU General Public License. 10 11 See the README file in the top-level LAMMPS directory. 12 ------------------------------------------------------------------------- */ 13 14 #ifdef ANGLE_CLASS 15 // clang-format off 16 AngleStyle(class2/p6,AngleClass2P6); 17 // clang-format on 18 #else 19 20 #ifndef LMP_ANGLE_CLASS2_P6_H 21 #define LMP_ANGLE_CLASS2_P6_H 22 23 #include "angle.h" 24 25 namespace LAMMPS_NS { 26 27 class AngleClass2P6 : public Angle { 28 public: 29 AngleClass2P6(class LAMMPS *); 30 virtual ~AngleClass2P6(); 31 virtual void compute(int, int); 32 void coeff(int, char **); 33 double equilibrium_angle(int); 34 void write_restart(FILE *); 35 void read_restart(FILE *); 36 void write_data(FILE *); 37 double single(int, int, int, int); 38 39 protected: 40 double *theta0, *k2, *k3, *k4, *k5, *k6; 41 double *bb_k, *bb_r1, *bb_r2; 42 double *ba_k1, *ba_k2, *ba_r1, *ba_r2; 43 int *setflag_a, *setflag_bb, *setflag_ba; 44 45 void allocate(); 46 }; 47 48 } // namespace LAMMPS_NS 49 50 #endif 51 #endif 52 53 /* ERROR/WARNING messages: 54 55 E: Incorrect args for angle coefficients 56 57 Self-explanatory. Check the input script or data file. 58 59 */ 60