File: trilinterp.cc

package info (click to toggle)
autodocksuite 4.2.6-8
  • links: PTS, VCS
  • area: main
  • in suites: bullseye
  • size: 97,028 kB
  • sloc: cpp: 24,257; sh: 4,419; python: 1,261; makefile: 627; perl: 15
file content (254 lines) | stat: -rw-r--r-- 9,931 bytes parent folder | download | duplicates (5)
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
/*

 $Id: trilinterp.cc,v 1.27 2014/06/12 01:44:08 mp Exp $

 AutoDock  

Copyright (C) 2009 The Scripps Research Institute. All rights reserved.

 AutoDock is a Trade Mark of The Scripps Research Institute.

 This program is free software; you can redistribute it and/or
 modify it under the terms of the GNU General Public License
 as published by the Free Software Foundation; either version 2
 of the License, or (at your option) any later version.

 This program is distributed in the hope that it will be useful,
 but WITHOUT ANY WARRANTY; without even the implied warranty of
 MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
 GNU General Public License for more details.

 You should have received a copy of the GNU General Public License
 along with this program; if not, write to the Free Software
 Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA  02110-1301, USA.

 */


#ifdef HAVE_CONFIG_H
#include <config.h>
#endif

#include <math.h>
#include "trilinterp.h"

/* linear interpolation from l (when a=0) to h (when a=1)*/
/* (equal to (a*h)+((1-a)*l) )*/
#define LERP(a,l,h)	((l)+(((h)-(l))*(a)))

extern int ElecMap;
extern int DesolvMap;

#ifdef DEBUG
#include <stdio.h>
extern FILE *logFile; // DEBUG only
#endif

Real trilinterp( 

 const int first_atom, // loop begins at this atom  for (i=first_atom;
 const int last_atom, // loop ends at this atom - 1       i<last_atom; i++)
 const Real tcoord[MAX_ATOMS][SPACE], // temporary coordinates
 const Real charge[MAX_ATOMS], // partial atomic charges
 const Real abs_charge[MAX_ATOMS], // absolute magnitude of partial charges
 const int   type[MAX_ATOMS], // atom type of each atom
 #include "map_declare.h"
 const GridMapSetInfo *const info, // info->lo[X],info->lo[Y],info->lo[Z],    minimum coordinates in x,y,z
 const int ignore_inter[MAX_ATOMS], // array of booleans, says to ignore computation intermolecular energies per atom
    EnergyComponent	peratomE[MAX_ATOMS],        // output if not NULL - intermolecular energies
    EnergyComponent	*p_totalE,        // output if not NULL - total energy components
 /* not const */ EnergyComponent *energy_component // set if not NULL - breakdown by elec/vdW_Hb/desolv

 )

/******************************************************************************/
/*      Name: trilinterp                                                      */
/*  Function: Trilinear interpolation of interaction energies from map[]      */
/*            using the coordinates in tcoord[].                              */
/*Copyright (C) 2009 The Scripps Research Institute. All rights reserved. */
/*----------------------------------------------------------------------------*/
/*   Authors: Garrett M. Morris, TSRI, Accelerated C version 2.2              */
/*            David Goodsell, UCLA, Original FORTRAN version 1.0              */
/*      Date: 10/06/94                                                        */
/*----------------------------------------------------------------------------*/
/*    Inputs: tcoord, charge, type, total_atoms, map, inv_spacing, lo         */
/*   Returns: total energy                                                    */
/*   Globals: MAX_ATOMS, SPACE, MAX_ATOMS, MAX_GRID_PTS, MAX_MAPS.            */
/*----------------------------------------------------------------------------*/
/* Modification Record                                                        */
/* Date     Inits   Comments                                                  */
/* 05/05/91 GMM     Translated into C.                                        */
/* 01/03/94 GMM     Optimized code by examining 'cc -S trilinterp.c' output.  */
/* 10/06/94 GMM     Optional 10% gain in speed, using nearest point, not      */
/*                  trilinear interpolation. Compile with -DMINPOINT flag.    */
/******************************************************************************/

{
    double elec_total=0, emap_total=0, dmap_total=0, vdW_Hb_total=0, desolv_total=0;
    register int i;               /* i-th atom */
    static EnergyComponent ECzero; // const

    for (i=first_atom; i<last_atom; i++) {
        register double e, m, d; 
        register double u,   v,   w;
        float p0u, p0v, p0w;
        float p1u, p1v, p1w;
        register int AtomType;        /* atom type */
        register int u0,  v0,  w0;
        register int u1,  v1,  w1;
	register double x,y,z;

        if (ignore_inter[i]) {
            if (peratomE != NULL) peratomE[i] = ECzero;
            continue;
        }

	x = tcoord[i][X];
	y = tcoord[i][Y];
	z = tcoord[i][Z];
	if (is_out_grid_info(x,y,z)) {
                double epenalty;
                x -= info->center[X];
                y -= info->center[Y];
                z -= info->center[Z];
                // sqhypotenuse(x,y,z) is the square of the distance from grid's centre to atom
//#define GRIDEHACK
#ifdef GRIDEHACK
// TODO note GRIDEHACK
		epenalty = hypotenuse(x,y,z);
#else
                epenalty = sqhypotenuse(x,y,z) * ENERGYPENALTY;
#endif
                if (peratomE != NULL) peratomE[i].elec = peratomE[i].vdW_Hb = peratomE[i].total = epenalty;
                elec_total += epenalty;
                emap_total += epenalty;
                continue;
        }

        AtomType = type[i];

	/* MP: note u0 is < u1, weight for u==u0 value is p1u (v,w same)
	 *
	 *    u0 ............. u1
	 *    |                |
	 *  p0u=0 increases  p0u=1
	 *  p1u=1 decreases  p1u=0
	 *  
	 */
        u1  = (u0 = (int) (u = ((double)tcoord[i][X]-(double)info->lo[X]) * (double)info->inv_spacing)) + 1;
        p1u = 1.0L - (p0u = u - (double) u0);

        v1  = (v0 = (int) (v = ((double)tcoord[i][Y]-(double)info->lo[Y]) * (double)info->inv_spacing)) + 1;
        p1v = 1.0L - (p0v = v - (double) v0);

        w1  = (w0 = (int) (w = ((double)tcoord[i][Z]-(double)info->lo[Z]) * (double)info->inv_spacing)) + 1;
        p1w = 1.0L - (p0w = w - (double) w0);

#ifdef MINPOINT
        register int ix,iy,iz;                      /*MINPOINT*/
        ix = (p0u < p1u)? u0 : u1;				    /*MINPOINT*/
        iy = (p0v < p1v)? v0 : v1;				    /*MINPOINT*/
        iz = (p0w < p1w)? w0 : w1;				    /*MINPOINT*/

#ifdef MAPSUBSCRIPT
        e = map[iz][iy][ix][ElecMap];               /*MINPOINT*/
        m = map[iz][iy][ix][AtomType]; 	            /*MINPOINT*/
        d = map[iz][iy][ix][DesolvMap]; 	        /*MINPOINT*/
#else
	e = GetMap(map, info, iz, iy, ix, ElecMap); // MINPOINT
	m = GetMap(map, info, iz, iy, ix, AtomType); // MINPOINT
	d = GetMap(map, info, iz, iy, ix, DesolvMap); // MINPOINT

#endif
#else
        e = m = d = 0.0L;
#ifdef MAPSUBSCRIPT
        e += p1u * p1v * p1w * map[ w0 ][ v0 ][ u0 ][ElecMap];
        m += p1u * p1v * p1w * map[ w0 ][ v0 ][ u0 ][AtomType];
        d += p1u * p1v * p1w * map[ w0 ][ v0 ][ u0 ][DesolvMap];

        d += p0u * p1v * p1w * map[ w0 ][ v0 ][ u1 ][DesolvMap];
        m += p0u * p1v * p1w * map[ w0 ][ v0 ][ u1 ][AtomType];
        e += p0u * p1v * p1w * map[ w0 ][ v0 ][ u1 ][ElecMap];

        e += p1u * p0v * p1w * map[ w0 ][ v1 ][ u0 ][ElecMap];
        m += p1u * p0v * p1w * map[ w0 ][ v1 ][ u0 ][AtomType];
        d += p1u * p0v * p1w * map[ w0 ][ v1 ][ u0 ][DesolvMap];

        d += p0u * p0v * p1w * map[ w0 ][ v1 ][ u1 ][DesolvMap];
        m += p0u * p0v * p1w * map[ w0 ][ v1 ][ u1 ][AtomType];
        e += p0u * p0v * p1w * map[ w0 ][ v1 ][ u1 ][ElecMap];

        e += p1u * p1v * p0w * map[ w1 ][ v0 ][ u0 ][ElecMap];
        m += p1u * p1v * p0w * map[ w1 ][ v0 ][ u0 ][AtomType];
        d += p1u * p1v * p0w * map[ w1 ][ v0 ][ u0 ][DesolvMap];

        d += p0u * p1v * p0w * map[ w1 ][ v0 ][ u1 ][DesolvMap];
        m += p0u * p1v * p0w * map[ w1 ][ v0 ][ u1 ][AtomType];
        e += p0u * p1v * p0w * map[ w1 ][ v0 ][ u1 ][ElecMap];

        e += p1u * p0v * p0w * map[ w1 ][ v1 ][ u0 ][ElecMap];
        m += p1u * p0v * p0w * map[ w1 ][ v1 ][ u0 ][AtomType];
        d += p1u * p0v * p0w * map[ w1 ][ v1 ][ u0 ][DesolvMap];

        d += p0u * p0v * p0w * map[ w1 ][ v1 ][ u1 ][DesolvMap];
        m += p0u * p0v * p0w * map[ w1 ][ v1 ][ u1 ][AtomType];
        e += p0u * p0v * p0w * map[ w1 ][ v1 ][ u1 ][ElecMap];
#else
	float pu[2] = { p1u, p0u };
	float pv[2] = { p1v, p0v };
	float pw[2] = { p1w, p0w };
	for(int w=0;w<=1;w++) for(int v=0;v<=1;v++) for(int u=0;u<=1;u++) {
	 e += pu[u]*pv[v]*pw[w]*GetMap(map,info,w0+w, v0+v, u0+u, ElecMap);
	 m += pu[u]*pv[v]*pw[w]*GetMap(map,info,w0+w, v0+v, u0+u, AtomType);
	 d += pu[u]*pv[v]*pw[w]*GetMap(map,info,w0+w, v0+v, u0+u, DesolvMap);
	 }
#endif /* not MAPSUBSCRIPT */
#endif /* not MINPOINT */

//#define PRINTATOMCOMPONENTS
 /* Hack to print each atom's terms to stdout M Pique  2011-12 */
#ifdef PRINTATOMCOMPONENTS
  fprintf(stdout, "atom ligand %3d e= %8.5f m= %8.5f d= %8.5f xyz( %8.4f %8.4f %8.4f ) \n",
      i+1, e, m, d, x, y, z);
#endif
 

        elec_total += e * charge[i];
        emap_total += m;
        dmap_total += d * abs_charge[i]; 

	if (energy_component != NULL)  {
	   desolv_total += d * abs_charge[i];
	   vdW_Hb_total += m;
	   }

        if (peratomE != NULL) {
		peratomE[i].elec = e * charge[i];
		peratomE[i].vdW_Hb = m;
		peratomE[i].desolv = d * abs_charge[i];
		peratomE[i].total =  e * charge[i]  + m + d * abs_charge[i];
		}


    } // for (i=first_atom; i<last_atom; i++)

    if (p_totalE != NULL) {
    	p_totalE->elec = elec_total;
    	p_totalE->vdW_Hb = emap_total;
    	p_totalE->desolv = desolv_total;
	p_totalE->total = elec_total + emap_total + desolv_total;
	}
    if (energy_component != NULL)  {
    	energy_component->elec = elec_total;
    	energy_component->vdW_Hb = vdW_Hb_total;
    	energy_component->desolv = desolv_total;
	energy_component->total = elec_total + vdW_Hb_total + desolv_total;
	}

    return( (Real)elec_total+emap_total+dmap_total );
}

/*----------------------------------------------------------------------------*/

/* EOF */