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root/freemol/trunk/src/mengine/src/pcm7.c
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# Line 3 | Line 3
3   #include "pcwin.h"
4   #include "pcmod.h"
5  
6 #include "energies.h"
6   #include "angles.h"
7 +
8 + #include "energies.h"
9   #include "rings.h"
10   #include "torsions.h"
11   #include "bonds_ff.h"
# Line 15 | Line 16
16   #include "utility.h"
17   #include "solv.h"  
18   #include "field.h"
19 <
19 < EXTERN struct  t_optimize {
20 <        int param_avail, converge;
21 <        float initial_energy, final_energy, initial_heat, final_heat;
22 <        } 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                  
21   struct t_cbonds {
22          int nbnd, icbonds[MAXCBND][3], lpd[MAXCBND], ia1[MAXCBND],ia2[MAXCBND];
# Line 39 | Line 30
30          int type, method, field, added_const;
31          char added_path[256],added_name[256];
32          } minim_control;
42
43 struct t_dipolemom {
44        double total, xdipole, ydipole, zdipole;
45       }  dipolemom;
33          
34   EXTERN struct t_minim_values {
35          int iprint, ndc, nconst;
# Line 67 | Line 54
54   int iscoord_bond(int, int);
55   void get_coordbonds(void);
56   int isbond(int, int);
70 int isangle(int,int);
57   int ishbond(int, int);
58   int istorsion(int, int);
59   void get_hbond(void);
# Line 75 | Line 61
61   void reset_atom_data(void);
62   int initialise(void);
63   void get_bonds(void);
78 void get_angles(void);
64   void get_torsions(void);
65   void get_rings(void);
66   void set_field(void);
# Line 158 | Line 143
143   void attach(void);
144   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   void set_atomtypes(int);
# Line 213 | Line 196
196          minim_values.iprint = FALSE;
197       }
198                  
216      optimize_data.initial_energy = energies.total;
217
199        if (minim_control.type == 1)  // single point calculation
200           return;
201  
# Line 228 | Line 209
209        else
210           etot = energy();
211  
231      optimize_data.final_energy = energies.total;
232
212   //    compute dipole moment here
213        dipolemom.xdipole = 0.0;
214        dipolemom.ydipole = 0.0;
# Line 342 | Line 321
321       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;
# Line 359 | Line 337
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         } else

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