| 1 |
tjod |
3 |
#define EXTERN extern |
| 2 |
|
|
|
| 3 |
|
|
#include "pcwin.h" |
| 4 |
|
|
#include "pcmod.h" |
| 5 |
|
|
|
| 6 |
|
|
#include "energies.h" |
| 7 |
|
|
#include "utility.h" |
| 8 |
|
|
|
| 9 |
|
|
EXTERN struct t_minvar{ |
| 10 |
|
|
double cappa, stpmin, stpmax, angmax; |
| 11 |
|
|
int intmax; |
| 12 |
|
|
} minvar; |
| 13 |
|
|
|
| 14 |
|
|
#define Success 0 |
| 15 |
|
|
#define ReSearch 1 |
| 16 |
|
|
#define WideAngle 2 |
| 17 |
|
|
#define BadIntpln 3 |
| 18 |
|
|
#define IntplnErr 4 |
| 19 |
|
|
#define blank 5 |
| 20 |
|
|
#define Failure 6 |
| 21 |
|
|
|
| 22 |
|
|
|
| 23 |
|
|
//#define min(a,b) (((a) < (b) ? (a) : (b)) |
| 24 |
|
|
|
| 25 |
|
|
double minimize1(double *, double *); |
| 26 |
|
|
void search(int,double *,double *,double *,double *,double,double *,int *,double (*)(),int *); |
| 27 |
|
|
|
| 28 |
|
|
void search(int nvar, double *f, double *g, double *x, double *p, |
| 29 |
|
|
double f_move,double *angle,int *ncalls,double (*fgvalue)(),int *status) |
| 30 |
|
|
{ |
| 31 |
|
|
int i, intpln; |
| 32 |
|
|
int maxvar; |
| 33 |
|
|
double *s; // s[maxvar]; |
| 34 |
|
|
double s_norm,g_norm,cosang; |
| 35 |
|
|
double step,parab,cube,cubstp,sss,ttt; |
| 36 |
|
|
double f_0,f_1,f_a,f_b,f_c,sg_0,sg_1,sg_a,sg_b,sg_c; |
| 37 |
|
|
|
| 38 |
|
|
maxvar = 3*natom; |
| 39 |
|
|
s = dvector(0,maxvar); |
| 40 |
|
|
|
| 41 |
|
|
if (minvar.cappa == 0.0) minvar.cappa = 0.1; |
| 42 |
|
|
if (minvar.stpmin == 0.0) minvar.stpmin = 1.0e-20; |
| 43 |
|
|
if (minvar.stpmax == 0.0) minvar.stpmax = 2.0; |
| 44 |
|
|
if (minvar.angmax == 0.0) minvar.angmax = 180.0; |
| 45 |
|
|
if (minvar.intmax == 0) minvar.intmax = 5; |
| 46 |
|
|
|
| 47 |
|
|
for (i=0; i < nvar; i++) |
| 48 |
|
|
s[i] = p[i]; |
| 49 |
|
|
|
| 50 |
|
|
g_norm = 0.0; |
| 51 |
|
|
s_norm = 0.0; |
| 52 |
|
|
for (i=0; i < nvar; i++) |
| 53 |
|
|
{ |
| 54 |
|
|
g_norm += g[i]*g[i]; |
| 55 |
|
|
s_norm += s[i]*s[i]; |
| 56 |
|
|
} |
| 57 |
|
|
g_norm = sqrt(g_norm); |
| 58 |
|
|
s_norm = sqrt(s_norm); |
| 59 |
|
|
if (isnan(g_norm) != 0) |
| 60 |
|
|
{ |
| 61 |
wdelano |
58 |
fprintf(pcmlogfile,"Found nan in search\n"); |
| 62 |
tjod |
3 |
*status = Failure; |
| 63 |
|
|
free_dvector(s,0,maxvar); |
| 64 |
|
|
return; |
| 65 |
|
|
} |
| 66 |
|
|
f_0 = *f; |
| 67 |
|
|
sg_0 = 0.0; |
| 68 |
|
|
for (i=0; i < nvar; i++) |
| 69 |
|
|
{ |
| 70 |
|
|
s[i] = s[i] / s_norm; |
| 71 |
|
|
sg_0 += s[i]*g[i]; |
| 72 |
|
|
} |
| 73 |
|
|
cosang = -sg_0 / g_norm; |
| 74 |
|
|
if (cosang < -1.00) |
| 75 |
|
|
cosang = -1.0; |
| 76 |
|
|
if (cosang > 1.00) |
| 77 |
|
|
cosang = 1.0; |
| 78 |
|
|
*angle = radian * acos(cosang); |
| 79 |
|
|
if (*angle > minvar.angmax) |
| 80 |
|
|
{ |
| 81 |
|
|
*status = WideAngle; |
| 82 |
|
|
free_dvector(s,0,maxvar); |
| 83 |
|
|
return; |
| 84 |
|
|
} |
| 85 |
|
|
step = 2.0 * fabs(f_move/sg_0); |
| 86 |
|
|
step = MinFun(step,s_norm); |
| 87 |
|
|
if (step > minvar.stpmax) step = minvar.stpmax; |
| 88 |
|
|
if (step < minvar.stpmin) step = minvar.stpmin; |
| 89 |
|
|
|
| 90 |
|
|
L_10: |
| 91 |
|
|
intpln = 0; |
| 92 |
|
|
f_b = f_0; |
| 93 |
|
|
sg_b = sg_0; |
| 94 |
|
|
|
| 95 |
|
|
L_20: |
| 96 |
|
|
f_a = f_b; |
| 97 |
|
|
sg_a = sg_b; |
| 98 |
|
|
for (i=0; i < nvar; i++) |
| 99 |
|
|
x[i] = x[i] + step*s[i]; |
| 100 |
|
|
|
| 101 |
|
|
// get new function and gradient |
| 102 |
|
|
|
| 103 |
|
|
ncalls++; |
| 104 |
|
|
f_b = fgvalue(x,g); |
| 105 |
|
|
sg_b = 0.0; |
| 106 |
|
|
|
| 107 |
|
|
for (i=0; i < nvar; i++) |
| 108 |
|
|
sg_b += s[i]*g[i]; |
| 109 |
|
|
|
| 110 |
|
|
if (fabs(sg_b/sg_0) <= minvar.cappa && f_b < f_a) |
| 111 |
|
|
{ |
| 112 |
|
|
*f = f_b; |
| 113 |
|
|
*status = Success; |
| 114 |
|
|
free_dvector(s,0,maxvar); |
| 115 |
|
|
return; |
| 116 |
|
|
} |
| 117 |
|
|
|
| 118 |
|
|
if (sg_a*sg_b < 0.0 || f_a < f_b) goto L_30; |
| 119 |
|
|
if ( fabs(sg_a-sg_b) < 0.0000001) |
| 120 |
|
|
{ |
| 121 |
|
|
*f = f_b; |
| 122 |
|
|
*status = Success; |
| 123 |
|
|
free_dvector(s,0,maxvar); |
| 124 |
|
|
return; |
| 125 |
|
|
} |
| 126 |
|
|
step = 2.0 * step; |
| 127 |
|
|
if (sg_b > sg_a) |
| 128 |
|
|
{ |
| 129 |
|
|
parab = (f_a-f_b) / (sg_b-sg_a); |
| 130 |
|
|
if (parab > 2.0*step) parab = 2.0 * step; |
| 131 |
|
|
if (parab < 0.5*step) parab = 0.5 * step; |
| 132 |
|
|
step = parab; |
| 133 |
|
|
} |
| 134 |
|
|
if (step > minvar.stpmax) step = minvar.stpmax; |
| 135 |
|
|
goto L_20; |
| 136 |
|
|
|
| 137 |
|
|
L_30: |
| 138 |
|
|
intpln++; |
| 139 |
|
|
sss = 3.0*(f_b-f_a)/step - sg_a - sg_b; |
| 140 |
|
|
ttt = sss*sss - sg_a*sg_b; |
| 141 |
|
|
if (ttt < 0.0) |
| 142 |
|
|
{ |
| 143 |
|
|
*f = f_b; |
| 144 |
|
|
*status = IntplnErr; |
| 145 |
|
|
free_dvector(s,0,maxvar); |
| 146 |
|
|
return; |
| 147 |
|
|
} |
| 148 |
|
|
ttt = sqrt(ttt); |
| 149 |
|
|
cube = step * (sg_b+ttt+sss)/(sg_b-sg_a+2.0*ttt); |
| 150 |
|
|
if (cube < 0.0 || cube > step) |
| 151 |
|
|
{ |
| 152 |
|
|
*f = f_b; |
| 153 |
|
|
*status = IntplnErr; |
| 154 |
|
|
free_dvector(s,0,maxvar); |
| 155 |
|
|
return; |
| 156 |
|
|
} |
| 157 |
|
|
for (i=0; i < nvar; i++) |
| 158 |
|
|
x[i] -= cube*s[i]; |
| 159 |
|
|
// get new function and gradient and test |
| 160 |
|
|
ncalls++; |
| 161 |
|
|
f_c = fgvalue(x,g); |
| 162 |
|
|
sg_c = 0.0; |
| 163 |
|
|
for (i=0; i < nvar; i++) |
| 164 |
|
|
sg_c += s[i]*g[i]; |
| 165 |
|
|
|
| 166 |
|
|
if (fabs(sg_c/sg_0) <= minvar.cappa) |
| 167 |
|
|
{ |
| 168 |
|
|
*f = f_c; |
| 169 |
|
|
*status = Success; |
| 170 |
|
|
free_dvector(s,0,maxvar); |
| 171 |
|
|
return; |
| 172 |
|
|
} |
| 173 |
|
|
if (f_c <= f_a || f_c <= f_b) |
| 174 |
|
|
{ |
| 175 |
|
|
cubstp = MinFun(fabs(cube),fabs(step-cube)); |
| 176 |
|
|
if (cubstp >= minvar.stpmin && intpln < minvar.intmax) |
| 177 |
|
|
{ |
| 178 |
|
|
if (sg_a*sg_b < 0.0) |
| 179 |
|
|
{ |
| 180 |
|
|
if (sg_a*sg_c < 0.0) |
| 181 |
|
|
{ |
| 182 |
|
|
f_b = f_c; |
| 183 |
|
|
sg_b = sg_c; |
| 184 |
|
|
step = step - cube; |
| 185 |
|
|
}else |
| 186 |
|
|
{ |
| 187 |
|
|
f_a = f_c; |
| 188 |
|
|
sg_a = sg_c; |
| 189 |
|
|
step = cube; |
| 190 |
|
|
for(i=0; i < nvar; i++) |
| 191 |
|
|
x[i] = x[i] + cube*s[i]; |
| 192 |
|
|
|
| 193 |
|
|
} |
| 194 |
|
|
} else |
| 195 |
|
|
{ |
| 196 |
|
|
if (sg_a*sg_c < 0.0 || f_a <= f_c) |
| 197 |
|
|
{ |
| 198 |
|
|
f_b = f_c; |
| 199 |
|
|
sg_b = sg_c; |
| 200 |
|
|
step = step - cube; |
| 201 |
|
|
} else |
| 202 |
|
|
{ |
| 203 |
|
|
f_a = f_c; |
| 204 |
|
|
sg_a = sg_c; |
| 205 |
|
|
step = cube; |
| 206 |
|
|
for(i=0; i < nvar; i++) |
| 207 |
|
|
x[i] = x[i] + cube*s[i]; |
| 208 |
|
|
|
| 209 |
|
|
} |
| 210 |
|
|
} |
| 211 |
|
|
goto L_30; |
| 212 |
|
|
} |
| 213 |
|
|
} |
| 214 |
|
|
|
| 215 |
|
|
// failed interpolation |
| 216 |
|
|
if (f_a < f_b && f_a < f_c) |
| 217 |
|
|
{ |
| 218 |
|
|
f_1 = f_a; |
| 219 |
|
|
sg_1 = sg_a; |
| 220 |
|
|
for (i=0; i < nvar; i++) |
| 221 |
|
|
x[i] += (cube-step)*s[i]; |
| 222 |
|
|
} else if (f_b < f_a && f_b < f_c) |
| 223 |
|
|
{ |
| 224 |
|
|
f_1 = f_b; |
| 225 |
|
|
sg_1 = sg_b; |
| 226 |
|
|
for (i=0; i < nvar; i++) |
| 227 |
|
|
x[i] += cube*s[i]; |
| 228 |
|
|
} else |
| 229 |
|
|
{ |
| 230 |
|
|
f_1 = f_c; |
| 231 |
|
|
sg_1 = sg_c; |
| 232 |
|
|
} |
| 233 |
|
|
// try to restart |
| 234 |
|
|
if (f_1 > f_0) |
| 235 |
|
|
{ |
| 236 |
|
|
ncalls++; |
| 237 |
|
|
*f = fgvalue(x,g); |
| 238 |
|
|
*status = IntplnErr; |
| 239 |
|
|
free_dvector(s,0,maxvar); |
| 240 |
|
|
return; |
| 241 |
|
|
} |
| 242 |
|
|
f_0 = f_1; |
| 243 |
|
|
sg_0 = sg_1; |
| 244 |
|
|
if (sg_1 > 0.0) |
| 245 |
|
|
{ |
| 246 |
|
|
for (i=0; i < nvar; i++) |
| 247 |
|
|
s[i] = -s[i]; |
| 248 |
|
|
sg_0 = -sg_1; |
| 249 |
|
|
} |
| 250 |
|
|
if (cube > (step-cube) ) |
| 251 |
|
|
step = cube/10.0; |
| 252 |
|
|
else |
| 253 |
|
|
step = (step-cube)/10.0; |
| 254 |
|
|
|
| 255 |
|
|
if (step < minvar.stpmin) step = minvar.stpmin; |
| 256 |
|
|
|
| 257 |
|
|
if (*status == ReSearch) |
| 258 |
|
|
{ |
| 259 |
|
|
ncalls++; |
| 260 |
|
|
*f = fgvalue(x,g); |
| 261 |
|
|
*status = BadIntpln; |
| 262 |
|
|
free_dvector(s,0,maxvar); |
| 263 |
|
|
return; |
| 264 |
|
|
} else |
| 265 |
|
|
{ |
| 266 |
|
|
*status = ReSearch; |
| 267 |
|
|
goto L_10; |
| 268 |
|
|
} |
| 269 |
|
|
} |
