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tjod |
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#define EXTERN extern |
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#include "pcwin.h" |
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#include "pcmod.h" |
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#include "energies.h" |
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#include "derivs.h" |
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#include "utility.h" |
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#include "pot.h" |
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#include "gmmx.h" |
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// mode |
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#define NONE 0 |
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#define Failure 6 |
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double energy(void); |
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void tncg(int,int,int *,double *,double *, double, double (*)(), void (*)()); |
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void mqn(int , int, int *,double *,double *, double *, double (*)() ); |
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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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double newton1(double *, double *); |
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void newton2(int, double *,double *,int *, int *, int *, double *); |
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void hessian(int, double *, int *, int *, int *,double *); |
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void gradient(void); |
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void minimize(void); |
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double minimiz1(double *, double *); |
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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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EXTERN struct t_minim_control { |
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int type, method, field, added_const; |
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char added_path[256],added_name[256]; |
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} minim_control; |
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EXTERN struct t_minim_values { |
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int iprint, ndc, nconst; |
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float dielc; |
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} minim_values; |
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double scale2; |
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void minimize() |
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{ |
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int i,nvar, iter, icount; |
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double minimum,grdmin; |
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double minimiz1(), newton1(); |
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double etot; |
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double *xx; // xx[maxvar]; |
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int method, maxvar; |
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maxvar = 3*natom; |
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xx = dvector(0,maxvar); |
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grdmin = 1.0; |
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scale2 = 12.0; // bfgs 12.0 |
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if (minim_control.method == 1 || minim_control.method == 3 || minim_control.method == 4) |
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{ |
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nvar = 0; |
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icount = 0; |
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for (i=1; i <= natom; i++) |
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{ |
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if (atom[i].use) |
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{ |
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xx[nvar] = atom[i].x*scale2; |
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nvar++; |
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xx[nvar] = atom[i].y*scale2; |
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nvar++; |
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xx[nvar] = atom[i].z*scale2; |
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nvar++; |
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} |
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} |
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method = 1; |
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grdmin = 0.5; |
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if (minim_control.method == 1) |
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grdmin = 0.1; |
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else |
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grdmin = 0.5; |
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mqn(nvar,method, &iter,xx, &minimum, &grdmin, minimiz1 ); |
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} |
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if (grdmin > 1.00) |
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{ |
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free_dvector(xx, 0, maxvar); |
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return; |
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} |
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if (minim_control.method == 2 || minim_control.method == 3 || minim_control.method == 4) |
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{ |
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scale2 = 1.0; // tcng |
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grdmin = 0.0001; |
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nvar = 0; |
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icount = 0; |
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for (i=1; i <= natom; i++) |
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{ |
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if (atom[i].use) |
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{ |
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xx[nvar] = atom[i].x*scale2; |
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nvar++; |
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xx[nvar] = atom[i].y*scale2; |
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nvar++; |
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xx[nvar] = atom[i].z*scale2; |
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nvar++; |
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} |
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} |
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tncg(nvar,method,&iter, xx, &minimum, grdmin,newton1, newton2); |
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nvar = 0; |
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for (i=1; i <= natom; i++) |
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{ |
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if (atom[i].use) |
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{ |
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atom[i].x = xx[nvar]/scale2; |
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nvar++; |
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atom[i].y = xx[nvar]/scale2; |
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nvar++; |
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atom[i].z = xx[nvar]/scale2; |
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nvar++; |
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} |
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} |
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} |
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if (minimum < -1000.0) |
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{ |
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etot = energy(); |
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free_dvector(xx, 0, maxvar); |
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return; |
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} |
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free_dvector(xx, 0, maxvar); |
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} |
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void mqn(int nvar,int method,int *iter, double *x, double *minimum, double *grdmin, double (*fgvalue) ()) |
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{ |
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int i,ncalls,nerror; |
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int niter,period,nstart; |
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double fast,slow,epsln,d1temp,d2temp; |
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double f,f_old,f_new,f_move; |
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double rms,beta,x_move,g_norm,g_rms; |
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double gg,gg_old; |
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double sg,dg,sd,dd,angle; |
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double *g, *p; // g[maxvar]; |
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double *x_old, *g_old; // x_old[maxvar],g_old[maxvar]; |
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double *s, *d; // p[maxvar],s[maxvar],d[maxvar]; |
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double fctmin; |
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int restart, terminate; |
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int maxiter, nextiter,status, maxvar; |
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maxvar = 3*natom; |
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x_old = dvector(0,maxvar); |
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g_old = dvector(0,maxvar); |
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g = dvector(0,maxvar); |
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p = dvector(0,maxvar); |
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s = dvector(0,maxvar); |
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d = dvector(0,maxvar); |
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ncalls = 0; |
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rms = sqrt((float)nvar)/ sqrt(3.0); |
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restart = TRUE; |
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terminate = FALSE; |
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gilbertke |
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status = 0; |
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tjod |
3 |
nerror = 0; |
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fctmin = -10000.0; |
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maxiter = 1000; |
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nextiter = 1; |
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fast = 0.5; |
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slow = 0.0; |
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epsln = 1.0e-16; |
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if (nvar > 200) |
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period = nvar; |
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else |
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period = 200; |
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minvar.cappa = .1; |
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minvar.stpmin = 1.0e-20; |
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minvar.stpmax = 5.0; |
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minvar.angmax = 100.0; |
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minvar.intmax = 5; |
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niter = nextiter -1; |
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maxiter = niter + maxiter; |
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ncalls = ncalls + 1; |
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f = fgvalue(x, g); // get function and first deriv at original point |
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g_norm = 0.0; |
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for (i=0; i < nvar; i++) |
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{ |
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x_old[i] = x[i]; |
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g_old[i] = g[i]; |
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g_norm += g[i]*g[i]; |
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} |
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g_norm = sqrt(g_norm); |
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f_move = 0.5*minvar.stpmax*g_norm; |
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g_rms = g_norm*scale2/rms; |
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if (niter > maxiter) |
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terminate = TRUE; |
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if (f < fctmin) |
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terminate = TRUE; |
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if (g_rms < *grdmin) |
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terminate = TRUE; |
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while ( ! terminate) |
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{ |
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niter++; |
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gilbertke |
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status = 0; |
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tjod |
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if (restart || method == 0) |
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{ |
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for (i=0; i < nvar; i++) |
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p[i] = -g[i]; |
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nstart = niter; |
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restart = FALSE; |
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} else if (method == 1) // BFGS method |
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{ |
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sg = 0.0; |
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dg = 0.0; |
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dd = 0.0; |
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sd = 0.0; |
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for (i=0; i < nvar; i++) |
| 228 |
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{ |
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sg += s[i]*g[i]; |
| 230 |
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dg += d[i]*g[i]; |
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dd += d[i]*d[i]; |
| 232 |
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sd += s[i]*d[i]; |
| 233 |
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} |
| 234 |
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for (i=0; i < nvar; i++) |
| 235 |
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{ |
| 236 |
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d1temp = (d[i]*sg + s[i]*dg)/sd; |
| 237 |
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d2temp = (1.0+dd/sd)*(s[i]*sg/sd); |
| 238 |
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p[i] = -g[i] + d1temp - d2temp; |
| 239 |
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} |
| 240 |
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} else if (method == 2) // Fletcher Reeves |
| 241 |
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{ |
| 242 |
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gg = 0.0; |
| 243 |
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gg_old = 0.0; |
| 244 |
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for (i=0; i < nvar; i++) |
| 245 |
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{ |
| 246 |
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gg += g[i]*g[i]; |
| 247 |
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gg_old += g_old[i]*g_old[i]; |
| 248 |
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} |
| 249 |
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beta = gg/gg_old; |
| 250 |
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for (i=0; i < nvar; i++) |
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p[i] = -g[i] + beta*p[i]; |
| 252 |
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} else if (method == 3) // Polak Ribere |
| 253 |
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{ |
| 254 |
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dg = 0.0; |
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gg_old = 0.0; |
| 256 |
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for (i=0; i < nvar; i++) |
| 257 |
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{ |
| 258 |
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dg += d[i]*g[i]; |
| 259 |
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gg_old += g_old[i]*g_old[i]; |
| 260 |
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} |
| 261 |
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beta = dg/gg_old; |
| 262 |
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for (i=0; i < nvar; i++) |
| 263 |
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p[i] = -g[i] + beta*p[i]; |
| 264 |
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} |
| 265 |
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| 266 |
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// do a line search |
| 267 |
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f_old = f; |
| 268 |
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search(nvar,&f,g,x,p,f_move,&angle,&ncalls,fgvalue,&status); |
| 269 |
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if (status == Failure) |
| 270 |
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{ |
| 271 |
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g_rms = 1000.0; |
| 272 |
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terminate = TRUE; |
| 273 |
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goto L_DONE; |
| 274 |
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} |
| 275 |
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f_new = f; |
| 276 |
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| 277 |
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f_move = f_old - f_new; |
| 278 |
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x_move = 0.0; |
| 279 |
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g_norm = 0.0; |
| 280 |
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for (i=0; i < nvar; i++) |
| 281 |
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{ |
| 282 |
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s[i] = x[i] - x_old[i]; |
| 283 |
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d[i] = g[i] - g_old[i]; |
| 284 |
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x_move += s[i]*s[i]; |
| 285 |
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g_norm += g[i]*g[i]; |
| 286 |
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x_old[i] = x[i]; |
| 287 |
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g_old[i] = g[i]; |
| 288 |
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} |
| 289 |
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x_move = sqrt(x_move) / (scale2 * rms); |
| 290 |
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g_norm = sqrt(g_norm); |
| 291 |
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g_rms = g_norm * scale2/rms; |
| 292 |
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| 293 |
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// function increase |
| 294 |
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if (f_move <= 0.0) |
| 295 |
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{ |
| 296 |
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// status = Increase; |
| 297 |
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nerror = nerror + 1; |
| 298 |
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if (nerror == 3) |
| 299 |
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terminate = TRUE; |
| 300 |
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else |
| 301 |
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restart = TRUE; |
| 302 |
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| 303 |
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for(i=0; i < nvar; i++) |
| 304 |
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{ |
| 305 |
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x[i] = x_old[i]; |
| 306 |
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g[i] = g_old[i]; |
| 307 |
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} |
| 308 |
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} |
| 309 |
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if (x_move < epsln) |
| 310 |
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{ |
| 311 |
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nerror++; |
| 312 |
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if (nerror > 3) |
| 313 |
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terminate = TRUE; |
| 314 |
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else |
| 315 |
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restart = TRUE; |
| 316 |
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} |
| 317 |
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// normal termination |
| 318 |
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if (f < fctmin) |
| 319 |
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{ |
| 320 |
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// status = SmallFct; |
| 321 |
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terminate = TRUE; |
| 322 |
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} |
| 323 |
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if (g_rms < *grdmin) |
| 324 |
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{ |
| 325 |
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// status = SmallGrad; |
| 326 |
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nerror++; |
| 327 |
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if (nerror > 1) |
| 328 |
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terminate = TRUE; |
| 329 |
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else |
| 330 |
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restart = TRUE; |
| 331 |
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} |
| 332 |
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| 333 |
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} |
| 334 |
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L_DONE: |
| 335 |
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*minimum = f; |
| 336 |
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*grdmin = g_rms; |
| 337 |
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*iter = niter; |
| 338 |
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free_dvector(x_old ,0,maxvar); |
| 339 |
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free_dvector(g_old,0,maxvar); |
| 340 |
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free_dvector( g ,0,maxvar); |
| 341 |
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free_dvector( p ,0,maxvar); |
| 342 |
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free_dvector( s ,0,maxvar); |
| 343 |
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free_dvector( d ,0,maxvar); |
| 344 |
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} |
| 345 |
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| 346 |
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double minimiz1(double *xx, double *g) |
| 347 |
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{ |
| 348 |
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int i,nvar; |
| 349 |
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double e_min; |
| 350 |
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| 351 |
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nvar = 0; |
| 352 |
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for (i = 1; i <= natom; i++) |
| 353 |
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{ |
| 354 |
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if (atom[i].use) |
| 355 |
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{ |
| 356 |
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atom[i].x = xx[nvar]/scale2; |
| 357 |
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nvar++; |
| 358 |
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atom[i].y = xx[nvar]/scale2; |
| 359 |
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nvar++; |
| 360 |
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atom[i].z = xx[nvar]/scale2; |
| 361 |
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nvar++; |
| 362 |
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} |
| 363 |
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} |
| 364 |
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| 365 |
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gradient(); |
| 366 |
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e_min = energies.total; |
| 367 |
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| 368 |
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nvar = 0; |
| 369 |
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for (i=1; i <= natom; i++) |
| 370 |
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{ |
| 371 |
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if (atom[i].use) |
| 372 |
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{ |
| 373 |
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xx[nvar] = atom[i].x*scale2; |
| 374 |
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g[nvar] = deriv.d1[i][0]/scale2; |
| 375 |
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nvar++; |
| 376 |
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xx[nvar] = atom[i].y*scale2; |
| 377 |
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g[nvar] = deriv.d1[i][1]/scale2; |
| 378 |
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nvar++; |
| 379 |
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xx[nvar] = atom[i].z*scale2; |
| 380 |
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g[nvar] = deriv.d1[i][2]/scale2; |
| 381 |
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nvar++; |
| 382 |
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} |
| 383 |
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} |
| 384 |
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return(e_min); |
| 385 |
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} |
| 386 |
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| 387 |
|
|
double newton1(double *xx, double *g) |
| 388 |
|
|
{ |
| 389 |
|
|
int i, nvar; |
| 390 |
|
|
double e; |
| 391 |
|
|
|
| 392 |
|
|
nvar = 0; |
| 393 |
|
|
for (i=1; i <= natom; i++) |
| 394 |
|
|
{ |
| 395 |
|
|
if (atom[i].use) |
| 396 |
|
|
{ |
| 397 |
|
|
atom[i].x = xx[nvar]; |
| 398 |
|
|
nvar++; |
| 399 |
|
|
atom[i].y = xx[nvar]; |
| 400 |
|
|
nvar++; |
| 401 |
|
|
atom[i].z = xx[nvar]; |
| 402 |
|
|
nvar++; |
| 403 |
|
|
} |
| 404 |
|
|
} |
| 405 |
|
|
|
| 406 |
|
|
gradient(); |
| 407 |
|
|
e = energies.total; |
| 408 |
|
|
|
| 409 |
|
|
nvar = 0; |
| 410 |
|
|
for (i=1; i <= natom; i++) |
| 411 |
|
|
{ |
| 412 |
|
|
if (atom[i].use) |
| 413 |
|
|
{ |
| 414 |
|
|
xx[nvar] = atom[i].x; |
| 415 |
|
|
g[nvar] = deriv.d1[i][0]; |
| 416 |
|
|
nvar++; |
| 417 |
|
|
xx[nvar] = atom[i].y; |
| 418 |
|
|
g[nvar] = deriv.d1[i][1]; |
| 419 |
|
|
nvar++; |
| 420 |
|
|
xx[nvar] = atom[i].z; |
| 421 |
|
|
g[nvar] = deriv.d1[i][2]; |
| 422 |
|
|
nvar++; |
| 423 |
|
|
} |
| 424 |
|
|
} |
| 425 |
|
|
return(e); |
| 426 |
|
|
} |
| 427 |
|
|
|
| 428 |
|
|
void newton2(int mode, double *xx,double *h,int *hinit, |
| 429 |
|
|
int *hstop, int *hindex, double *hdiag) |
| 430 |
|
|
{ |
| 431 |
|
|
int i,j,k,nvar, maxvar, nuse, maxhess; |
| 432 |
|
|
int *hvar, *huse; // hvar[maxvar],huse[maxvar]; |
| 433 |
|
|
|
| 434 |
|
|
if (mode == NONE) |
| 435 |
|
|
return; |
| 436 |
|
|
|
| 437 |
|
|
maxvar = 3*natom; |
| 438 |
|
|
hvar = ivector(0,maxvar); |
| 439 |
|
|
huse = ivector(0,maxvar); |
| 440 |
|
|
|
| 441 |
|
|
nvar = 0; |
| 442 |
|
|
nuse = TRUE; |
| 443 |
|
|
for (i=1; i <= natom; i++) |
| 444 |
|
|
{ |
| 445 |
|
|
if (atom[i].use) |
| 446 |
|
|
{ |
| 447 |
|
|
atom[i].x = xx[nvar]; |
| 448 |
|
|
nvar++; |
| 449 |
|
|
atom[i].y = xx[nvar]; |
| 450 |
|
|
nvar++; |
| 451 |
|
|
atom[i].z = xx[nvar]; |
| 452 |
|
|
nvar++; |
| 453 |
|
|
} else |
| 454 |
|
|
nuse = FALSE; |
| 455 |
|
|
} |
| 456 |
|
|
|
| 457 |
|
|
if (natom < 300) |
| 458 |
|
|
maxhess = (3*natom*(3*natom-1))/2; |
| 459 |
|
|
else if (natom < 800) |
| 460 |
|
|
maxhess = (3*natom*(3*natom-1))/3; |
| 461 |
|
|
else |
| 462 |
|
|
maxhess = (3*natom*(3*natom-1))/20; |
| 463 |
|
|
|
| 464 |
|
|
hessian(maxhess, h,hinit,hstop,hindex,hdiag); |
| 465 |
|
|
|
| 466 |
|
|
nvar = 0; |
| 467 |
|
|
if (nuse == FALSE) |
| 468 |
|
|
{ |
| 469 |
|
|
for (i=1; i <= natom; i++) |
| 470 |
|
|
{ |
| 471 |
|
|
k = 3*(i-1); |
| 472 |
|
|
if (atom[i].use) |
| 473 |
|
|
{ |
| 474 |
|
|
for (j=0; j < 3; j++) |
| 475 |
|
|
{ |
| 476 |
|
|
hvar[nvar] = j+k; |
| 477 |
|
|
huse[j+k] = nvar; |
| 478 |
|
|
nvar++; |
| 479 |
|
|
} |
| 480 |
|
|
} else |
| 481 |
|
|
{ |
| 482 |
|
|
for (j=0; j < 3; j++) |
| 483 |
|
|
huse[j+k] = 0; |
| 484 |
|
|
} |
| 485 |
|
|
} |
| 486 |
|
|
for (i=0; i < nvar; i++) |
| 487 |
|
|
{ |
| 488 |
|
|
k = hvar[i]; |
| 489 |
|
|
hinit[i] = hinit[k]; |
| 490 |
|
|
hstop[i] = hstop[k]; |
| 491 |
|
|
hdiag[i] = hdiag[k]; |
| 492 |
|
|
for (j=hinit[i]; j < hstop[i]; j++) |
| 493 |
|
|
hindex[j] = huse[hindex[j]]; |
| 494 |
|
|
} |
| 495 |
|
|
} |
| 496 |
|
|
// |
| 497 |
|
|
nvar = 0; |
| 498 |
|
|
for (i=1; i <= natom; i++) |
| 499 |
|
|
{ |
| 500 |
|
|
if (atom[i].use) |
| 501 |
|
|
{ |
| 502 |
|
|
xx[nvar] = atom[i].x; |
| 503 |
|
|
nvar++; |
| 504 |
|
|
xx[nvar] = atom[i].y; |
| 505 |
|
|
nvar++; |
| 506 |
|
|
xx[nvar] = atom[i].z; |
| 507 |
|
|
nvar++; |
| 508 |
|
|
} |
| 509 |
|
|
} |
| 510 |
|
|
free_ivector(hvar ,0,maxvar); |
| 511 |
|
|
free_ivector(huse ,0,maxvar); |
| 512 |
|
|
|
| 513 |
|
|
} |
| 514 |
|
|
|
| 515 |
|
|
|
| 516 |
|
|
|
