| 3 |
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#include "pcwin.h" |
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#include "pcmod.h" |
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|
| 6 |
– |
#include "energies.h" |
| 6 |
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#include "angles.h" |
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+ |
|
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+ |
#include "energies.h" |
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#include "rings.h" |
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#include "torsions.h" |
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#include "bonds_ff.h" |
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#include "utility.h" |
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#include "solv.h" |
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#include "field.h" |
| 19 |
< |
|
| 19 |
< |
EXTERN struct t_optimize { |
| 20 |
< |
int param_avail, converge; |
| 21 |
< |
float initial_energy, final_energy, initial_heat, final_heat; |
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< |
} optimize_data; |
| 23 |
< |
EXTERN struct t_units { |
| 24 |
< |
double bndunit, cbnd, qbnd; |
| 25 |
< |
double angunit, cang, qang, pang, sang, aaunit; |
| 26 |
< |
double stbnunit, ureyunit, torsunit, storunit, v14scale; |
| 27 |
< |
double aterm, bterm, cterm, dielec, chgscale; |
| 28 |
< |
} units; |
| 19 |
> |
#include "dipmom.h" |
| 20 |
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|
| 21 |
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struct t_cbonds { |
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int nbnd, icbonds[MAXCBND][3], lpd[MAXCBND], ia1[MAXCBND],ia2[MAXCBND]; |
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int type, method, field, added_const; |
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char added_path[256],added_name[256]; |
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} minim_control; |
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– |
|
| 43 |
– |
struct t_dipolemom { |
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– |
double total, xdipole, ydipole, zdipole; |
| 45 |
– |
} dipolemom; |
| 33 |
|
|
| 34 |
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EXTERN struct t_minim_values { |
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int iprint, ndc, nconst; |
| 54 |
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int iscoord_bond(int, int); |
| 55 |
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void get_coordbonds(void); |
| 56 |
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int isbond(int, int); |
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– |
int isangle(int,int); |
| 57 |
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int ishbond(int, int); |
| 58 |
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int istorsion(int, int); |
| 59 |
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void get_hbond(void); |
| 61 |
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void reset_atom_data(void); |
| 62 |
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int initialise(void); |
| 63 |
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void get_bonds(void); |
| 78 |
– |
void get_angles(void); |
| 64 |
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void get_torsions(void); |
| 65 |
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void get_rings(void); |
| 66 |
|
void set_field(void); |
| 143 |
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void attach(void); |
| 144 |
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void eheat(void); |
| 145 |
|
void pirite(void); |
| 161 |
– |
void charge_dipole(void); |
| 162 |
– |
void dipole_dipole(void); |
| 146 |
|
void piden(void); |
| 147 |
|
void hdel(int); |
| 148 |
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void set_atomtypes(int); |
| 196 |
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minim_values.iprint = FALSE; |
| 197 |
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} |
| 198 |
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|
| 216 |
– |
optimize_data.initial_energy = energies.total; |
| 217 |
– |
|
| 199 |
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if (minim_control.type == 1) // single point calculation |
| 200 |
|
return; |
| 201 |
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|
| 209 |
|
else |
| 210 |
|
etot = energy(); |
| 211 |
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|
| 231 |
– |
optimize_data.final_energy = energies.total; |
| 232 |
– |
|
| 212 |
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// compute dipole moment here |
| 213 |
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dipolemom.xdipole = 0.0; |
| 214 |
|
dipolemom.ydipole = 0.0; |
| 321 |
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if (nRet == FALSE) // use end_calc to free memory |
| 322 |
|
{ |
| 323 |
|
// message_alert("Parameters missing. See pcmod.err for information","Error"); |
| 345 |
– |
optimize_data.param_avail = 1; |
| 324 |
|
// fclose(errfile); |
| 325 |
|
energies.total = 9999.; |
| 326 |
|
return FALSE; |
| 337 |
|
{ |
| 338 |
|
// message_alert("Parameters missing. See pcmod.err for information","Error"); |
| 339 |
|
// fclose(errfile); |
| 362 |
– |
optimize_data.param_avail = 1; |
| 340 |
|
energies.total = 9999.0; |
| 341 |
|
return (FALSE); |
| 342 |
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} else |
