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 PAIR_CLASS 15 // clang-format off 16 PairStyle(lj/charmmfsw/coul/charmmfsh,PairLJCharmmfswCoulCharmmfsh); 17 // clang-format on 18 #else 19 20 #ifndef LMP_PAIR_LJ_CHARMMFSW_COUL_CHARMMFSH_H 21 #define LMP_PAIR_LJ_CHARMMFSW_COUL_CHARMMFSH_H 22 23 #include "pair.h" 24 25 namespace LAMMPS_NS { 26 27 class PairLJCharmmfswCoulCharmmfsh : public Pair { 28 public: 29 PairLJCharmmfswCoulCharmmfsh(class LAMMPS *); 30 virtual ~PairLJCharmmfswCoulCharmmfsh(); 31 virtual void compute(int, int); 32 virtual void settings(int, char **); 33 void coeff(int, char **); 34 virtual void init_style(); 35 virtual double init_one(int, int); 36 void write_restart(FILE *); 37 void read_restart(FILE *); 38 void write_restart_settings(FILE *); 39 void read_restart_settings(FILE *); 40 void write_data(FILE *); 41 void write_data_all(FILE *); 42 virtual double single(int, int, int, int, double, double, double, double &); 43 virtual void *extract(const char *, int &); 44 45 protected: 46 int implicit; 47 int dihedflag; 48 49 double cut_lj_inner, cut_lj, cut_coul, cut_coulinv, cut_ljinv, cut_lj_innerinv; 50 double cut_lj_innersq, cut_ljsq, cut_coulsq, cut_bothsq; 51 double cut_lj3inv, cut_lj_inner3inv, cut_lj3, cut_lj_inner3; 52 double cut_lj6inv, cut_lj_inner6inv, cut_lj6, cut_lj_inner6; 53 double denom_lj, denom_lj12, denom_lj6; 54 55 double **epsilon, **sigma, **eps14, **sigma14; 56 double **lj1, **lj2, **lj3, **lj4; 57 double **lj14_1, **lj14_2, **lj14_3, **lj14_4; 58 59 virtual void allocate(); 60 }; 61 62 } // namespace LAMMPS_NS 63 64 #endif 65 #endif 66 67 /* ERROR/WARNING messages: 68 69 E: Illegal ... command 70 71 Self-explanatory. Check the input script syntax and compare to the 72 documentation for the command. You can use -echo screen as a 73 command-line option when running LAMMPS to see the offending line. 74 75 E: Incorrect args for pair coefficients 76 77 Self-explanatory. Check the input script or data file. 78 79 E: Pair style lj/charmmfsw/coul/charmmfsh requires atom attribute q 80 81 The atom style defined does not have these attributes. 82 83 E: Pair inner lj cutoff >= Pair outer lj cutoff 84 85 UNDOCUMENTED 86 87 U: Pair inner cutoff >= Pair outer cutoff 88 89 The specified cutoffs for the pair style are inconsistent. 90 91 */ 92