| 1 |
#define EXTERN extern
|
| 2 |
|
| 3 |
#include "pcwin.h"
|
| 4 |
#include "pcmod.h"
|
| 5 |
#include "attached.h"
|
| 6 |
#include "derivs.h"
|
| 7 |
#include "hess.h"
|
| 8 |
#include "rings.h"
|
| 9 |
#include "utility.h"
|
| 10 |
#include "nonbond.h"
|
| 11 |
#include "torsions.h"
|
| 12 |
#include "solv.h"
|
| 13 |
#include "pot.h"
|
| 14 |
|
| 15 |
void max_torsions(void);
|
| 16 |
|
| 17 |
|
| 18 |
#define STILL 1
|
| 19 |
#define HCT 2
|
| 20 |
|
| 21 |
EXTERN struct t_solvent {
|
| 22 |
int type;
|
| 23 |
double doffset, p1,p2,p3,p4,p5;
|
| 24 |
double *shct,*asolv,*rsolv,*vsolv,*gpol,*rborn;
|
| 25 |
} solvent;
|
| 26 |
|
| 27 |
|
| 28 |
/* ================================================================ */
|
| 29 |
void get_memory()
|
| 30 |
{
|
| 31 |
int i, j;
|
| 32 |
int ntor;
|
| 33 |
int ntypes, found, itype[MAXATOMTYPE];
|
| 34 |
|
| 35 |
skip = imatrix(0,natom+1,0,natom+1);
|
| 36 |
for (i=1; i <= natom; i++)
|
| 37 |
{
|
| 38 |
for (j=1; j <=natom; j++)
|
| 39 |
skip[i][j] = 0;
|
| 40 |
}
|
| 41 |
|
| 42 |
deriv.d1 = dmatrix(0,natom+1, 0,3);
|
| 43 |
deriv.deb = dmatrix(0,natom+1, 0,3);
|
| 44 |
deriv.dea = dmatrix(0,natom+1, 0,3);
|
| 45 |
deriv.destb = dmatrix(0,natom+1, 0,3);
|
| 46 |
deriv.deopb = dmatrix(0,natom+1, 0,3);
|
| 47 |
deriv.detor = dmatrix(0,natom+1, 0,3);
|
| 48 |
deriv.de14 = dmatrix(0,natom+1, 0,3);
|
| 49 |
deriv.devdw = dmatrix(0,natom+1, 0,3);
|
| 50 |
deriv.deqq = dmatrix(0,natom+1, 0,3);
|
| 51 |
deriv.deaa = dmatrix(0,natom+1, 0,3);
|
| 52 |
deriv.destor = dmatrix(0,natom+1, 0,3);
|
| 53 |
deriv.dehb = dmatrix(0,natom+1, 0,3);
|
| 54 |
deriv.deimprop = dmatrix(0,natom+1, 0,3);
|
| 55 |
deriv.deub = dmatrix(0,natom+1, 0,3);
|
| 56 |
deriv.desolv = dmatrix(0,natom+1, 0,3);
|
| 57 |
deriv.degeom = dmatrix(0,natom+1, 0,3);
|
| 58 |
deriv.drb = dvector(0,natom+1);
|
| 59 |
|
| 60 |
ntypes = 0;
|
| 61 |
nonbond.maxnbtype = 0;
|
| 62 |
|
| 63 |
for (i=1; i <= natom; i++)
|
| 64 |
{
|
| 65 |
found = FALSE;
|
| 66 |
if (atom[i].type > nonbond.maxnbtype)
|
| 67 |
nonbond.maxnbtype = atom[i].type;
|
| 68 |
for (j=0; j < ntypes; j++)
|
| 69 |
{
|
| 70 |
if (atom[i].type == itype[j])
|
| 71 |
{
|
| 72 |
found = TRUE;
|
| 73 |
break;
|
| 74 |
}
|
| 75 |
}
|
| 76 |
if (found == FALSE)
|
| 77 |
{
|
| 78 |
itype[ntypes] = atom[i].type;
|
| 79 |
ntypes++;
|
| 80 |
}
|
| 81 |
}
|
| 82 |
|
| 83 |
j=0;
|
| 84 |
for (i=0; i <= ntypes; i++)
|
| 85 |
j+= i;
|
| 86 |
|
| 87 |
nonbond.nonbond = j;
|
| 88 |
nonbond.iNBtype = imatrix(0,nonbond.maxnbtype+1, 0,nonbond.maxnbtype+1);
|
| 89 |
nonbond.ipif = imatrix(0,nonbond.maxnbtype+1, 0,nonbond.maxnbtype+1);
|
| 90 |
nonbond.vrad = matrix(0,nonbond.maxnbtype+1, 0,nonbond.maxnbtype+1);
|
| 91 |
nonbond.veps = matrix(0,nonbond.maxnbtype+1, 0,nonbond.maxnbtype+1);
|
| 92 |
nonbond.vrad14 = matrix(0,nonbond.maxnbtype+1, 0,nonbond.maxnbtype+1);
|
| 93 |
nonbond.veps14 = matrix(0,nonbond.maxnbtype+1, 0,nonbond.maxnbtype+1);
|
| 94 |
|
| 95 |
max_torsions();
|
| 96 |
ntor = torsions.ntor;
|
| 97 |
if (ntor > 0)
|
| 98 |
{
|
| 99 |
torsions.i14 = imatrix(0,ntor,0,4);
|
| 100 |
torsions.v1 = vector(0,ntor);
|
| 101 |
torsions.v2 = vector(0,ntor);
|
| 102 |
torsions.v3 = vector(0,ntor);
|
| 103 |
torsions.v4 = vector(0,ntor);
|
| 104 |
torsions.v5 = vector(0,ntor);
|
| 105 |
torsions.v6 = vector(0,ntor);
|
| 106 |
torsions.ph1 = ivector(0,ntor);
|
| 107 |
torsions.ph2 = ivector(0,ntor);
|
| 108 |
torsions.ph3 = ivector(0,ntor);
|
| 109 |
torsions.ph4 = ivector(0,ntor);
|
| 110 |
torsions.ph5 = ivector(0,ntor);
|
| 111 |
torsions.ph6 = ivector(0,ntor);
|
| 112 |
for (i=0; i < ntor; i++)
|
| 113 |
{
|
| 114 |
torsions.v1[i] = 0.0;
|
| 115 |
torsions.v2[i] = 0.0;
|
| 116 |
torsions.v3[i] = 0.0;
|
| 117 |
torsions.v4[i] = 0.0;
|
| 118 |
torsions.v5[i] = 0.0;
|
| 119 |
torsions.v6[i] = 0.0;
|
| 120 |
torsions.ph1[i] = 0;
|
| 121 |
torsions.ph2[i] = 0;
|
| 122 |
torsions.ph3[i] = 0;
|
| 123 |
torsions.ph4[i] = 0;
|
| 124 |
torsions.ph5[i] = 0;
|
| 125 |
torsions.ph6[i] = 0;
|
| 126 |
}
|
| 127 |
}
|
| 128 |
hess.hessx = matrix(0,natom+1, 0,3);
|
| 129 |
hess.hessy = matrix(0,natom+1, 0,3);
|
| 130 |
hess.hessz = matrix(0,natom+1, 0,3);
|
| 131 |
|
| 132 |
rings.r13 = imatrix(0,natom+1, 0,3);
|
| 133 |
rings.r14 = imatrix(0,natom+1, 0,4);
|
| 134 |
rings.r15 = imatrix(0,natom+1, 0,5);
|
| 135 |
rings.r16 = imatrix(0,natom+1, 0,6);
|
| 136 |
|
| 137 |
attached.n13 = ivector(0,natom+1);
|
| 138 |
attached.n14 = ivector(0,natom+1);
|
| 139 |
attached.i13 = imatrix(0, 20, 0,natom+1);
|
| 140 |
attached.i14 = imatrix(0,144, 0,natom+1);
|
| 141 |
|
| 142 |
for(i=0; i <= natom; i++)
|
| 143 |
{
|
| 144 |
for (j=0; j < 3; j++)
|
| 145 |
{
|
| 146 |
deriv.d1[i][j] = 0.0;
|
| 147 |
deriv.deb[i][j] = 0.0;
|
| 148 |
deriv.dea[i][j] = 0.0;
|
| 149 |
deriv.destb[i][j] = 0.0;
|
| 150 |
deriv.deopb[i][j] = 0.0;
|
| 151 |
deriv.detor[i][j] = 0.0;
|
| 152 |
deriv.de14[i][j] = 0.0;
|
| 153 |
deriv.devdw[i][j] = 0.0;
|
| 154 |
deriv.deqq[i][j] = 0.0;
|
| 155 |
deriv.deaa[i][j] = 0.0;
|
| 156 |
deriv.destor[i][j] = 0.0;
|
| 157 |
deriv.dehb[i][j] = 0.0;
|
| 158 |
deriv.deimprop[i][j] = 0.0;
|
| 159 |
deriv.deub[i][j] = 0.0;
|
| 160 |
|
| 161 |
hess.hessx[i][j] = 0.0;
|
| 162 |
hess.hessy[i][j] = 0.0;
|
| 163 |
hess.hessz[i][j] = 0.0;
|
| 164 |
}
|
| 165 |
}
|
| 166 |
if (pot.use_solv)
|
| 167 |
{
|
| 168 |
solvent.asolv = dvector(0,natom+1);
|
| 169 |
solvent.rsolv = dvector(0,natom+1);
|
| 170 |
solvent.rborn = dvector(0,natom+1);
|
| 171 |
if (solvent.type == STILL)
|
| 172 |
{
|
| 173 |
solvent.vsolv = dvector(0,natom+1);
|
| 174 |
solvent.gpol = dvector(0,natom+1);
|
| 175 |
} else if (solvent.type == HCT)
|
| 176 |
{
|
| 177 |
solvent.shct = dvector(0,natom+1);
|
| 178 |
}
|
| 179 |
}
|
| 180 |
}
|
| 181 |
|
| 182 |
void free_memory()
|
| 183 |
{
|
| 184 |
int ntor;
|
| 185 |
free_imatrix(skip, 0, natom+1,0,natom+1);
|
| 186 |
free_dmatrix(deriv.d1, 0,natom+1, 0,3);
|
| 187 |
free_dmatrix(deriv.deb, 0,natom+1, 0,3);
|
| 188 |
free_dmatrix(deriv.dea, 0,natom+1, 0,3);
|
| 189 |
free_dmatrix(deriv.destb, 0,natom+1, 0,3);
|
| 190 |
free_dmatrix(deriv.deopb, 0,natom+1, 0,3);
|
| 191 |
free_dmatrix(deriv.detor, 0,natom+1, 0,3);
|
| 192 |
free_dmatrix(deriv.de14, 0,natom+1, 0,3);
|
| 193 |
free_dmatrix(deriv.devdw, 0,natom+1, 0,3);
|
| 194 |
free_dmatrix(deriv.deqq, 0,natom+1, 0,3);
|
| 195 |
free_dmatrix(deriv.deaa, 0,natom+1, 0,3);
|
| 196 |
free_dmatrix(deriv.destor, 0,natom+1, 0,3);
|
| 197 |
free_dmatrix(deriv.dehb, 0,natom+1, 0,3);
|
| 198 |
free_dmatrix(deriv.deimprop,0,natom+1, 0,3);
|
| 199 |
free_dmatrix(deriv.deub, 0,natom+1, 0,3);
|
| 200 |
free_dmatrix(deriv.desolv ,0,natom+1, 0,3);
|
| 201 |
free_dmatrix(deriv.degeom ,0,natom+1, 0,3);
|
| 202 |
free_dvector(deriv.drb ,0,natom+1);
|
| 203 |
|
| 204 |
free_imatrix(nonbond.iNBtype ,0,nonbond.maxnbtype+1, 0,nonbond.maxnbtype+1);
|
| 205 |
free_imatrix(nonbond.ipif ,0,nonbond.maxnbtype+1, 0,nonbond.maxnbtype+1);
|
| 206 |
free_matrix(nonbond.vrad ,0,nonbond.maxnbtype+1, 0,nonbond.maxnbtype+1);
|
| 207 |
free_matrix(nonbond.veps ,0,nonbond.maxnbtype+1, 0,nonbond.maxnbtype+1);
|
| 208 |
free_matrix(nonbond.vrad14 ,0,nonbond.maxnbtype+1, 0,nonbond.maxnbtype+1);
|
| 209 |
free_matrix(nonbond.veps14 ,0,nonbond.maxnbtype+1, 0,nonbond.maxnbtype+1);
|
| 210 |
|
| 211 |
// ntor = 9*natom;
|
| 212 |
ntor = torsions.ntor;
|
| 213 |
if (ntor > 0)
|
| 214 |
{
|
| 215 |
free_imatrix(torsions.i14 ,0,ntor,0,4);
|
| 216 |
free_vector(torsions.v1 ,0,ntor);
|
| 217 |
free_vector(torsions.v2 ,0,ntor);
|
| 218 |
free_vector(torsions.v3 ,0,ntor);
|
| 219 |
free_vector(torsions.v4 ,0,ntor);
|
| 220 |
free_vector(torsions.v5 ,0,ntor);
|
| 221 |
free_vector(torsions.v6 ,0,ntor);
|
| 222 |
free_ivector(torsions.ph1 ,0,ntor);
|
| 223 |
free_ivector(torsions.ph2 ,0,ntor);
|
| 224 |
free_ivector(torsions.ph3 ,0,ntor);
|
| 225 |
free_ivector(torsions.ph4 ,0,ntor);
|
| 226 |
free_ivector(torsions.ph5 ,0,ntor);
|
| 227 |
free_ivector(torsions.ph6 ,0,ntor);
|
| 228 |
}
|
| 229 |
|
| 230 |
free_matrix(hess.hessx, 0,natom+1, 0,3);
|
| 231 |
free_matrix(hess.hessy, 0,natom+1, 0,3);
|
| 232 |
free_matrix(hess.hessz, 0,natom+1, 0,3);
|
| 233 |
|
| 234 |
free_imatrix(rings.r13, 0,natom+1, 0,3);
|
| 235 |
free_imatrix(rings.r14, 0,natom+1, 0,4);
|
| 236 |
free_imatrix(rings.r15, 0,natom+1, 0,5);
|
| 237 |
free_imatrix(rings.r16, 0,natom+1, 0,6);
|
| 238 |
free_ivector(attached.n13 ,0,natom+1);
|
| 239 |
free_ivector(attached.n14 ,0,natom+1);
|
| 240 |
free_imatrix(attached.i13 ,0, 20, 0,natom+1);
|
| 241 |
free_imatrix(attached.i14 ,0,144, 0,natom+1);
|
| 242 |
|
| 243 |
if (pot.use_solv)
|
| 244 |
{
|
| 245 |
free_dvector(solvent.asolv ,0,natom+1);
|
| 246 |
free_dvector(solvent.rsolv ,0,natom+1);
|
| 247 |
free_dvector(solvent.rborn ,0,natom+1);
|
| 248 |
if (solvent.type == STILL)
|
| 249 |
{
|
| 250 |
free_dvector(solvent.vsolv ,0,natom+1);
|
| 251 |
free_dvector(solvent.gpol ,0,natom+1);
|
| 252 |
} else if (solvent.type == HCT)
|
| 253 |
{
|
| 254 |
free_dvector(solvent.shct ,0,natom+1);
|
| 255 |
}
|
| 256 |
}
|
| 257 |
}
|
| 258 |
|
