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root/freemol/trunk/src/mengine/src/minimize.c
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# Line 11 | Line 11
11  
12   // mode
13   #define NONE      0
14 #define NEWTON    1
15 #define TNCG      2
16 #define DTNCG     3
17 #define AUTO      4
18 // method
19 #define DIAG      5
20 #define SSOR      6
21 #define ICCG      7
22 #define BLOCK     8
23
24
25 #define  Success     0
26 #define  ReSearch    1
27 #define  WideAngle   2
28 #define  BadIntpln   3
29 #define  IntplnErr   4
30 #define  blank       5
14   #define  Failure     6
15  
33 void bounds(void);
16   double energy(void);
17   void tncg(int,int,int *,double *,double *, double, double (*)(),  void (*)());
18   void mqn(int , int, int *,double *,double *, double *, double (*)() );
# Line 40 | Line 22
22   void newton2(int, double *,double *,int *, int *, int *, double *);
23   void hessian(int, double *, int *, int *, int *,double *);
24   void gradient(void);
43 void piseq(int, int);
44 void piden(void);
45 void inesc(char *);
46 void outminstat(int , double ,double );
47 void RefreshScreen(void);
25   void minimize(void);
26   double minimiz1(double *, double *);
27  
# Line 188 | Line 165
165        rms = sqrt((float)nvar)/ sqrt(3.0);
166        restart = TRUE;
167        terminate = FALSE;
168 <      status = blank;
168 >      status = 0;
169        nerror = 0;
170  
171        fctmin = -10000.0;
# Line 233 | Line 210
210       while ( ! terminate)
211       {
212           niter++;
213 <         status = blank;  
213 >         status = 0;  
214  
215  
216           if (restart || method == 0)

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