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root/freemol/branches/sync4pymol12/src/mengine/src/initiali.c
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# Line 9 | Line 9
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);
# Line 30 | Line 31
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;
# Line 50 | Line 47
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;
# Line 69 | Line 59
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
# Line 154 | Line 140
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   }

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