LJ_matrix.h
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23 
24 #ifndef LJMATRIXHINCLUDED
25 #define LJMATRIXHINCLUDED
26 
27 #include <stdio.h>
28 #include <cstring>
29 #include <string>
30 #include "FFEA_return_codes.h"
31 #include "mat_vec_types.h"
32 #include "dimensions.h"
33 
34 #define LJI(A,B) ((A) * num_vdw_face_types + (B))
35 
36 using namespace std;
37 
38 class LJ_pair {
39 public:
40  LJ_pair();
41  ~LJ_pair();
44 };
45 
46 class LJ_matrix {
47 public:
48  LJ_matrix();
49  ~LJ_matrix();
50 
51  int init(string vdw_params_fname, string vdw_type);
52 
53  void get_LJ_params(int type1, int type2, scalar *vdw_eps, scalar *vdw_r_eq);
54 
55  int get_num_types();
56 
57 private:
58  int init_lj(string vdw_params_fname);
59  int init_steric();
62 };
63 
64 
65 #endif
STL namespace.
scalar vdw_r_eq
Definition: LJ_matrix.h:43
LJ_pair * params
Definition: LJ_matrix.h:60
Definition: LJ_matrix.h:38
scalar vdw_eps
Definition: LJ_matrix.h:42
int num_vdw_face_types
Definition: LJ_matrix.h:61
Definition: LJ_matrix.h:46
double scalar
Definition: mat_vec_types.h:36