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#define EXTERN extern |
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|
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#include "pcwin.h" |
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#include "pcmod.h" |
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|
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#include "energies.h" |
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#include "utility.h" |
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|
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EXTERN struct t_minvar{ |
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double cappa, stpmin, stpmax, angmax; |
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int intmax; |
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} minvar; |
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|
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#define Success 0 |
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#define ReSearch 1 |
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#define WideAngle 2 |
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#define BadIntpln 3 |
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#define IntplnErr 4 |
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#define blank 5 |
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#define Failure 6 |
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|
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|
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//#define min(a,b) (((a) < (b) ? (a) : (b)) |
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|
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double minimize1(double *, double *); |
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void search(int,double *,double *,double *,double *,double,double *,int *,double (*)(),int *); |
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|
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void search(int nvar, double *f, double *g, double *x, double *p, |
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double f_move,double *angle,int *ncalls,double (*fgvalue)(),int *status) |
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{ |
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int i, intpln; |
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int maxvar; |
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double *s; // s[maxvar]; |
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double s_norm,g_norm,cosang; |
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double step,parab,cube,cubstp,sss,ttt; |
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double f_0,f_1,f_a,f_b,f_c,sg_0,sg_1,sg_a,sg_b,sg_c; |
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|
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maxvar = 3*natom; |
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s = dvector(0,maxvar); |
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|
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if (minvar.cappa == 0.0) minvar.cappa = 0.1; |
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if (minvar.stpmin == 0.0) minvar.stpmin = 1.0e-20; |
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if (minvar.stpmax == 0.0) minvar.stpmax = 2.0; |
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if (minvar.angmax == 0.0) minvar.angmax = 180.0; |
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if (minvar.intmax == 0) minvar.intmax = 5; |
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|
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for (i=0; i < nvar; i++) |
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s[i] = p[i]; |
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|
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g_norm = 0.0; |
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s_norm = 0.0; |
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for (i=0; i < nvar; i++) |
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{ |
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g_norm += g[i]*g[i]; |
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s_norm += s[i]*s[i]; |
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} |
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g_norm = sqrt(g_norm); |
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s_norm = sqrt(s_norm); |
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if (isnan(g_norm) != 0) |
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{ |
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fprintf(pcmlogfile,"Found nan in search\n"); |
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*status = Failure; |
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free_dvector(s,0,maxvar); |
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return; |
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} |
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f_0 = *f; |
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sg_0 = 0.0; |
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for (i=0; i < nvar; i++) |
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{ |
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s[i] = s[i] / s_norm; |
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sg_0 += s[i]*g[i]; |
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} |
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cosang = -sg_0 / g_norm; |
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if (cosang < -1.00) |
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cosang = -1.0; |
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if (cosang > 1.00) |
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cosang = 1.0; |
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*angle = radian * acos(cosang); |
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if (*angle > minvar.angmax) |
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{ |
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*status = WideAngle; |
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free_dvector(s,0,maxvar); |
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return; |
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} |
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step = 2.0 * fabs(f_move/sg_0); |
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step = MinFun(step,s_norm); |
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if (step > minvar.stpmax) step = minvar.stpmax; |
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if (step < minvar.stpmin) step = minvar.stpmin; |
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|
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L_10: |
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intpln = 0; |
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f_b = f_0; |
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sg_b = sg_0; |
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|
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L_20: |
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f_a = f_b; |
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sg_a = sg_b; |
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for (i=0; i < nvar; i++) |
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x[i] = x[i] + step*s[i]; |
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|
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// get new function and gradient |
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|
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ncalls++; |
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f_b = fgvalue(x,g); |
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sg_b = 0.0; |
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|
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for (i=0; i < nvar; i++) |
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sg_b += s[i]*g[i]; |
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|
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if (fabs(sg_b/sg_0) <= minvar.cappa && f_b < f_a) |
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{ |
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*f = f_b; |
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*status = Success; |
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free_dvector(s,0,maxvar); |
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return; |
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} |
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|
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if (sg_a*sg_b < 0.0 || f_a < f_b) goto L_30; |
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if ( fabs(sg_a-sg_b) < 0.0000001) |
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{ |
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*f = f_b; |
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*status = Success; |
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free_dvector(s,0,maxvar); |
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return; |
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} |
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step = 2.0 * step; |
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if (sg_b > sg_a) |
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{ |
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parab = (f_a-f_b) / (sg_b-sg_a); |
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if (parab > 2.0*step) parab = 2.0 * step; |
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if (parab < 0.5*step) parab = 0.5 * step; |
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step = parab; |
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} |
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if (step > minvar.stpmax) step = minvar.stpmax; |
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goto L_20; |
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|
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L_30: |
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intpln++; |
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sss = 3.0*(f_b-f_a)/step - sg_a - sg_b; |
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ttt = sss*sss - sg_a*sg_b; |
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if (ttt < 0.0) |
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{ |
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*f = f_b; |
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*status = IntplnErr; |
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free_dvector(s,0,maxvar); |
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return; |
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} |
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ttt = sqrt(ttt); |
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cube = step * (sg_b+ttt+sss)/(sg_b-sg_a+2.0*ttt); |
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if (cube < 0.0 || cube > step) |
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{ |
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*f = f_b; |
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*status = IntplnErr; |
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free_dvector(s,0,maxvar); |
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return; |
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} |
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for (i=0; i < nvar; i++) |
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x[i] -= cube*s[i]; |
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// get new function and gradient and test |
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ncalls++; |
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f_c = fgvalue(x,g); |
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sg_c = 0.0; |
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for (i=0; i < nvar; i++) |
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sg_c += s[i]*g[i]; |
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|
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if (fabs(sg_c/sg_0) <= minvar.cappa) |
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{ |
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*f = f_c; |
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*status = Success; |
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free_dvector(s,0,maxvar); |
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return; |
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} |
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if (f_c <= f_a || f_c <= f_b) |
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{ |
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cubstp = MinFun(fabs(cube),fabs(step-cube)); |
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if (cubstp >= minvar.stpmin && intpln < minvar.intmax) |
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{ |
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if (sg_a*sg_b < 0.0) |
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{ |
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if (sg_a*sg_c < 0.0) |
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{ |
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f_b = f_c; |
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sg_b = sg_c; |
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step = step - cube; |
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}else |
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{ |
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f_a = f_c; |
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sg_a = sg_c; |
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step = cube; |
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for(i=0; i < nvar; i++) |
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x[i] = x[i] + cube*s[i]; |
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|
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} |
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} else |
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{ |
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if (sg_a*sg_c < 0.0 || f_a <= f_c) |
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{ |
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f_b = f_c; |
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sg_b = sg_c; |
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step = step - cube; |
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} else |
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{ |
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f_a = f_c; |
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sg_a = sg_c; |
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step = cube; |
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for(i=0; i < nvar; i++) |
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x[i] = x[i] + cube*s[i]; |
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|
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} |
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} |
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goto L_30; |
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} |
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} |
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|
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// failed interpolation |
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if (f_a < f_b && f_a < f_c) |
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{ |
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f_1 = f_a; |
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sg_1 = sg_a; |
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for (i=0; i < nvar; i++) |
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x[i] += (cube-step)*s[i]; |
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} else if (f_b < f_a && f_b < f_c) |
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{ |
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f_1 = f_b; |
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sg_1 = sg_b; |
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for (i=0; i < nvar; i++) |
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x[i] += cube*s[i]; |
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} else |
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{ |
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f_1 = f_c; |
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sg_1 = sg_c; |
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} |
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// try to restart |
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if (f_1 > f_0) |
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{ |
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ncalls++; |
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*f = fgvalue(x,g); |
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*status = IntplnErr; |
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free_dvector(s,0,maxvar); |
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return; |
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} |
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f_0 = f_1; |
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sg_0 = sg_1; |
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if (sg_1 > 0.0) |
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{ |
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for (i=0; i < nvar; i++) |
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s[i] = -s[i]; |
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sg_0 = -sg_1; |
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} |
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if (cube > (step-cube) ) |
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step = cube/10.0; |
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else |
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step = (step-cube)/10.0; |
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|
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if (step < minvar.stpmin) step = minvar.stpmin; |
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|
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if (*status == ReSearch) |
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{ |
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ncalls++; |
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*f = fgvalue(x,g); |
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*status = BadIntpln; |
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free_dvector(s,0,maxvar); |
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return; |
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} else |
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{ |
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*status = ReSearch; |
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goto L_10; |
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} |
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} |
