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root/freemol/trunk/src/mengine/src/tncg.c
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# Line 3 | Line 3
3  
4   #include "pcwin.h"
5   #include "pcmod.h"
6 #include "pot.h"
6   #include "energies.h"
8 #include "derivs.h"
7   #include "utility.h"
10 #include "gmmx.h"
8  
9   // mode
10   #define NONE      0
# Line 29 | Line 26
26   #define  IntplnErr   4
27   #define  blank       5
28  
32 void bounds(void);
29   void outminstat(int , double ,double );
30   void tncg(int,int,int *,double *,double *, double, double (*)(),  double (*)());
31   double fgvalue(double *, double *);
# Line 37 | Line 33
33   void solve(int,int,int,int, double *,double *,double *,double *,int *,
34                int *,int *,double *,int *,int *,int *, double (*)());
35   void hmatrix(int,double *,double *,int *, int *, int *, double *);
40 void inesc(char *);
41 void RefreshScreen(void);
36   void pcmfout(int);
37  
38   EXTERN struct t_minvar{
# Line 114 | Line 108
108  
109      done = FALSE;
110  
117    if (gmmx.run == TRUE && f > gmmx.eminim + 2000.)
118    {
119        done = TRUE;
120        *minimum = f;
121    }
111  
112      if (g_rms <= grdmin)
113      {
# Line 215 | Line 204
204           else if (f <= fctmin)
205              done = TRUE;
206              
207 <            
219 < // print out some results
220 <          if ( (iter_tn%2) == 0)
221 <          {
222 <             if (gmmx.run && gmmx_data.ecut)
223 <             {
224 <                if (f_move <= .000001)
225 <                {
226 <                   done = TRUE;
227 <                }
228 <             }
229 <            
230 <          }
231 <
207 >              
208           if (done)
209           {
210               *minimum = f;

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