| 9 |
|
#include "utility.h" |
| 10 |
|
#include "fix.h" |
| 11 |
|
#include "atom_k.h" |
| 12 |
+ |
#include "dipmom.h" |
| 13 |
|
|
| 14 |
|
void reset_atom_data(void); |
| 15 |
|
void reset_calc_parameters(void); |
| 31 |
|
void gettoken(void); |
| 32 |
|
void remove_file(char *,char *); |
| 33 |
|
|
| 33 |
– |
struct t_optimize { |
| 34 |
– |
int param_avail, converge; |
| 35 |
– |
float initial_energy, final_energy, initial_heat, final_heat; |
| 36 |
– |
} optimize_data; |
| 34 |
|
|
| 35 |
|
EXTERN struct t_files { |
| 36 |
|
int nfiles, append, batch, icurrent; |
| 47 |
|
float dielc; |
| 48 |
|
} minim_values; |
| 49 |
|
|
| 53 |
– |
EXTERN struct t_units { |
| 54 |
– |
double bndunit, cbnd, qbnd; |
| 55 |
– |
double angunit, cang, qang, pang, sang, aaunit; |
| 56 |
– |
double stbnunit, ureyunit, torsunit, storunit, v14scale; |
| 57 |
– |
double aterm, bterm, cterm, dielec, chgscale; |
| 58 |
– |
} units; |
| 59 |
– |
|
| 50 |
|
struct t_user { |
| 51 |
|
int dielec; |
| 52 |
|
} user; |
| 59 |
|
unsigned int nocaps; |
| 60 |
|
} pcmfile; |
| 61 |
|
|
| 72 |
– |
EXTERN struct t_dipolemom { |
| 73 |
– |
double total, xdipole, ydipole, zdipole; |
| 74 |
– |
} dipolemom; |
| 75 |
– |
|
| 62 |
|
|
| 63 |
|
#define NL gettoken(); if (pcmfile.head == 1000) goto L_30; |
| 64 |
|
#define ALPHABETIC 2 |
| 140 |
|
pot.use_image = FALSE; |
| 141 |
|
pot.use_deform = FALSE; |
| 142 |
|
dipolemom.total = 0.0; |
| 157 |
– |
// optimization flags |
| 158 |
– |
optimize_data.param_avail = FALSE; |
| 159 |
– |
optimize_data.converge = FALSE; |
| 160 |
– |
optimize_data.initial_energy = 0.0; |
| 161 |
– |
optimize_data.final_energy = 0.0; |
| 162 |
– |
optimize_data.initial_heat = 0.0; |
| 163 |
– |
optimize_data.final_heat = 0.0; |
| 164 |
– |
// |
| 143 |
|
reset_atom_data(); |
| 144 |
|
return(0); |
| 145 |
|
} |
