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root/freemol/branches/sync4pymol12/src/mengine/src/estrbnd.c
Revision: 63
Committed: Wed Dec 3 03:46:32 2008 UTC (11 years ago) by gilbertke
Original Path: trunk/src/mengine/src/estrbnd.c
File size: 24046 byte(s)
Log Message:
updated read_sdf type_mmx and first pass at using best practices
Line User Rev File contents
1 tjod 3 #define EXTERN extern
2    
3     #include "pcwin.h"
4     #include "pcmod.h"
5    
6     #include "energies.h"
7     #include "angles.h"
8     #include "bonds_ff.h"
9     #include "hess.h"
10     #include "derivs.h"
11    
12     EXTERN struct t_strbnd {
13     int nstrbnd, isb[MAXANG][3];
14     float ksb1[MAXANG],ksb2[MAXANG];
15     } strbnd;
16    
17     EXTERN struct t_minim_values {
18     int iprint, ndc, nconst;
19     float dielc;
20     } minim_values;
21    
22     void estrbnd()
23     {
24     int i,ij,j,k,ia,ib,ic;
25     double e,dr,dt,angle,dot,cosine,dr1;
26     double xia,yia,zia,xib,yib,zib;
27     double xic,yic,zic;
28     double rab,xab,yab,zab;
29     double rcb,xcb,ycb,zcb;
30    
31     energies.estrbnd = 0;
32     if (minim_values.iprint && strbnd.nstrbnd > 0)
33     {
34 wdelano 58 fprintf(pcmlogfile,"\nStretch-Bend Terms\n");
35     fprintf(pcmlogfile," At1 At2 At3 Angle Anat StbnCst1 StbnCst2 Estb\n");
36 tjod 3 }
37    
38     for (i=0; i < strbnd.nstrbnd; i++)
39     {
40     ij = strbnd.isb[i][0];
41     ia = angles.i13[ij][0];
42     ib = angles.i13[ij][1];
43     ic = angles.i13[ij][2];
44     if (atom[ia].use || atom[ib].use || atom[ic].use)
45     {
46     xia = atom[ia].x;
47     yia = atom[ia].y;
48     zia = atom[ia].z;
49     xib = atom[ib].x;
50     yib = atom[ib].y;
51     zib = atom[ib].z;
52     xic = atom[ic].x;
53     yic = atom[ic].y;
54     zic = atom[ic].z;
55    
56     xab = xia - xib;
57     yab = yia - yib;
58     zab = zia - zib;
59     rab = sqrt(xab*xab + yab*yab + zab*zab);
60     xcb = xic - xib;
61     ycb = yic - yib;
62     zcb = zic - zib;
63     rcb = sqrt(xcb*xcb + ycb*ycb + zcb*zcb);
64     if (rab*rcb != 0.0)
65     {
66     dot = xab*xcb + yab*ycb + zab*zcb;
67     cosine = dot / (rab*rcb);
68     if (cosine < -1.0)
69     cosine = -1.0;
70     if (cosine > 1.0)
71     cosine = 1.0;
72     angle = radian * acos(cosine);
73     dt = angle - angles.anat[ij];
74     j = strbnd.isb[i][1];
75     k = strbnd.isb[i][2];
76     dr = 0.0;
77     dr1 = 0.0;
78     if (j > -1) dr = (rab - bonds_ff.bl[j])*strbnd.ksb1[i];
79     if (k > -1) dr1 = (rcb - bonds_ff.bl[k])*strbnd.ksb2[i];
80     e = units.stbnunit*dt*(dr+dr1);
81     energies.estrbnd += e;
82     atom[ia].energy += e;
83     atom[ib].energy += e;
84     atom[ic].energy += e;
85    
86     if (minim_values.iprint)
87 wdelano 58 fprintf(pcmlogfile,"StrBnd: %2s(%-3d)-%2s(%-3d)-%2s(%-3d) : %-8.3f %-8.3f %-8.3f %-8.3f = %-8.4f\n",
88 tjod 3 atom[ia].name, ia,atom[ib].name, ib,atom[ic].name, ic,angle,angles.anat[ij],
89     strbnd.ksb1[i],strbnd.ksb2[i], e);
90     }
91     }
92     }
93     }
94    
95     void estrbnd1()
96     {
97     int i,ij,j,k,ia,ib,ic;
98     double e,dr,dr1,dt,angle,dot,cosine;
99     double xia,yia,zia,xib,yib,zib;
100     double xic,yic,zic;
101     double rab,xab,yab,zab;
102     double rcb,xcb,ycb,zcb;
103     double xp,yp,zp,rp;
104     double dedxia,dedyia,dedzia;
105     double dedxib,dedyib,dedzib;
106     double dedxic,dedyic,dedzic;
107     double term,terma,termc, rab2, rcb2;
108     double ksb1, ksb2;
109     double dtemp;
110    
111     energies.estrbnd = 0;
112     for (i=0; i <= natom; i++)
113     {
114     deriv.destb[i][0] = 0.0;
115     deriv.destb[i][1] = 0.0;
116     deriv.destb[i][2] = 0.0;
117     }
118    
119     for (i=0; i < strbnd.nstrbnd; i++)
120     {
121     ij = strbnd.isb[i][0];
122     ia = angles.i13[ij][0];
123     ib = angles.i13[ij][1];
124     ic = angles.i13[ij][2];
125     if (atom[ia].use || atom[ib].use || atom[ic].use)
126     {
127     xia = atom[ia].x;
128     yia = atom[ia].y;
129     zia = atom[ia].z;
130     xib = atom[ib].x;
131     yib = atom[ib].y;
132     zib = atom[ib].z;
133     xic = atom[ic].x;
134     yic = atom[ic].y;
135     zic = atom[ic].z;
136    
137     xab = xia - xib;
138     yab = yia - yib;
139     zab = zia - zib;
140     rab2 = xab*xab + yab*yab + zab*zab;
141     rab = sqrt(xab*xab + yab*yab + zab*zab);
142     xcb = xic - xib;
143     ycb = yic - yib;
144     zcb = zic - zib;
145     rcb2 = xcb*xcb + ycb*ycb + zcb*zcb;
146     rcb = sqrt(xcb*xcb + ycb*ycb + zcb*zcb);
147     xp = ycb*zab - zcb*yab;
148     yp = zcb*xab - xcb*zab;
149     zp = xcb*yab - ycb*xab;
150     rp = sqrt(xp*xp + yp*yp + zp*zp);
151     if (rp != 0.0)
152     {
153     dot = xab*xcb + yab*ycb + zab*zcb;
154     cosine = dot / (rab*rcb);
155     if (cosine < -1.0)
156     cosine = -1.0;
157     if (cosine > 1.0)
158     cosine = 1.0;
159     angle = radian * acos(cosine);
160     dt = angle - angles.anat[ij];
161    
162     dtemp = dot*dot/(rab2*rcb2);
163     if (fabs(dtemp) >= 1.0)
164     dtemp = 0.9999*dtemp/fabs(dtemp);
165     termc = sqrt(1.00 - dtemp);
166     terma = rab*rcb;
167     j = strbnd.isb[i][1];
168     k = strbnd.isb[i][2];
169     term = -units.stbnunit*radian;
170     if (j < 0)
171     {
172     dr = 0.0;
173     ksb1 = 0.0;
174     } else
175     {
176     dr = strbnd.ksb1[i]*(rab - bonds_ff.bl[j]);
177     ksb1 = strbnd.ksb1[i];
178     }
179     if (k < 0)
180     {
181     dr1 = 0.0;
182     ksb2 = 0.0;
183     } else
184     {
185     dr1 = strbnd.ksb2[i]*(rcb - bonds_ff.bl[k]);
186     ksb2 = strbnd.ksb2[i];
187     }
188     e = units.stbnunit*dt*(dr+dr1);
189     dedxia = (term *(xcb/terma - (xab*dot)/(rab2*terma))*(dr+dr1))/ termc + (units.stbnunit*dt*ksb1*xab)/rab;
190     dedyia = (term *(ycb/terma - (yab*dot)/(rab2*terma))*(dr+dr1))/ termc + (units.stbnunit*dt*ksb1*yab)/rab;
191     dedzia = (term *(zcb/terma - (zab*dot)/(rab2*terma))*(dr+dr1))/ termc + (units.stbnunit*dt*ksb1*zab)/rab;
192    
193     dedxic = (term *(xab/terma - (xcb*dot)/(rcb2*terma))*(dr+dr1))/ termc + (units.stbnunit*dt*ksb2*xcb)/rcb;
194     dedyic = (term *(yab/terma - (ycb*dot)/(rcb2*terma))*(dr+dr1))/ termc + (units.stbnunit*dt*ksb2*ycb)/rcb;
195     dedzic = (term *(zab/terma - (zcb*dot)/(rcb2*terma))*(dr+dr1))/ termc + (units.stbnunit*dt*ksb2*zcb)/rcb;
196    
197     dedxib = ( (term /(rab*rcb))*( (xcb*dot)/rcb2 + (xab*dot)/rab2 + (2.0*xib-xia-xic))*(dr+dr1))/termc +
198     units.stbnunit*dt*( -(ksb1*xab)/rab - ksb2*xcb/rcb);
199     dedyib = ( (term /(rab*rcb))*( (ycb*dot)/rcb2 + (yab*dot)/rab2 + (2.0*yib-yia-yic))*(dr+dr1))/termc +
200     units.stbnunit*dt*( -(ksb1*yab)/rab - ksb2*ycb/rcb);
201     dedzib = ( (term /(rab*rcb))*( (zcb*dot)/rcb2 + (zab*dot)/rab2 + (2.0*zib-zia-zic))*(dr+dr1))/termc +
202     units.stbnunit*dt*( -(ksb1*zab)/rab - ksb2*zcb/rcb);
203    
204     energies.estrbnd += e;
205     deriv.destb[ia][0] += dedxia;
206     deriv.destb[ia][1] += dedyia;
207     deriv.destb[ia][2] += dedzia;
208    
209     deriv.destb[ib][0] += dedxib;
210     deriv.destb[ib][1] += dedyib;
211     deriv.destb[ib][2] += dedzib;
212    
213     deriv.destb[ic][0] += dedxic;
214     deriv.destb[ic][1] += dedyic;
215     deriv.destb[ic][2] += dedzic;
216    
217     virial.virx += xab*dedxia + xcb*dedxic;
218     virial.viry += yab*dedyia + ycb*dedyic;
219     virial.virz += zab*dedzia + zcb*dedzic;
220     }
221     }
222     }
223     }
224    
225     void estrbnd2(int iatom)
226     {
227     int i,j,k,ij;
228     int ia,ib,ic;
229     double dt,dr,angle,dot,cosine;
230     double xia,yia,zia;
231     double xib,yib,zib;
232     double xic,yic,zic;
233     double xab,yab,zab,rab;
234     double xcb,ycb,zcb,rcb;
235     double xp,yp,zp,rp,rp2;
236     double terma,termc;
237     double xrab,yrab,zrab,rab2;
238     double xrcb,yrcb,zrcb,rcb2;
239     double xabp,yabp,zabp;
240     double xcbp,ycbp,zcbp;
241     double ddtdxia,ddtdyia,ddtdzia;
242     double ddtdxib,ddtdyib,ddtdzib;
243     double ddtdxic,ddtdyic,ddtdzic;
244     double ddrdxia,ddrdyia,ddrdzia;
245     double ddrdxib,ddrdyib,ddrdzib;
246     double ddrdxic,ddrdyic,ddrdzic;
247     double dtxiaxia,dtxiayia,dtxiazia;
248     double dtxibxib,dtxibyib,dtxibzib;
249     double dtxicxic,dtxicyic,dtxiczic;
250     double dtyiayia,dtyiazia,dtziazia;
251     double dtyibyib,dtyibzib,dtzibzib;
252     double dtyicyic,dtyiczic,dtziczic;
253     double dtxibxia,dtxibyia,dtxibzia;
254     double dtyibxia,dtyibyia,dtyibzia;
255     double dtzibxia,dtzibyia,dtzibzia;
256     double dtxibxic,dtxibyic,dtxibzic;
257     double dtyibxic,dtyibyic,dtyibzic;
258     double dtzibxic,dtzibyic,dtzibzic;
259     double dtxiaxic,dtxiayic,dtxiazic;
260     double dtyiaxic,dtyiayic,dtyiazic;
261     double dtziaxic,dtziayic,dtziazic;
262     double drxiaxia,drxiayia,drxiazia;
263     double drxibxib,drxibyib,drxibzib;
264     double drxicxic,drxicyic,drxiczic;
265     double dryiayia,dryiazia,drziazia;
266     double dryibyib,dryibzib,drzibzib;
267     double dryicyic,dryiczic,drziczic;
268    
269     for (i=0; i < strbnd.nstrbnd; i++)
270     {
271     ij = strbnd.isb[i][0];
272     ia = angles.i13[ij][0];
273     ib = angles.i13[ij][1];
274     ic = angles.i13[ij][2];
275     if (iatom == ia || iatom == ib || iatom == ic)
276     {
277     xia = atom[ia].x;
278     yia = atom[ia].y;
279     zia = atom[ia].z;
280     xib = atom[ib].x;
281     yib = atom[ib].y;
282     zib = atom[ib].z;
283     xic = atom[ic].x;
284     yic = atom[ic].y;
285     zic = atom[ic].z;
286     xab = xia - xib;
287     yab = yia - yib;
288     zab = zia - zib;
289     rab = sqrt(xab*xab + yab*yab + zab*zab);
290     xcb = xic - xib;
291     ycb = yic - yib;
292     zcb = zic - zib;
293     rcb = sqrt(xcb*xcb + ycb*ycb + zcb*zcb);
294     xp = ycb*zab - zcb*yab;
295     yp = zcb*xab - xcb*zab;
296     zp = xcb*yab - ycb*xab;
297     rp = sqrt(xp*xp + yp*yp + zp*zp);
298     if (rp != 0.0)
299     {
300     dot = xab*xcb + yab*ycb + zab*zcb;
301     cosine = dot / (rab*rcb);
302     if (cosine < -1.0)
303     cosine = -1.0;
304     if (cosine > 1.0)
305     cosine = 1.0;
306     angle = radian * acos(cosine);
307    
308     dt = angle - angles.anat[ij];
309     terma = -radian / (rab*rab*rp);
310     termc = radian / (rcb*rcb*rp);
311     ddtdxia = terma * (yab*zp-zab*yp);
312     ddtdyia = terma * (zab*xp-xab*zp);
313     ddtdzia = terma * (xab*yp-yab*xp);
314     ddtdxic = termc * (ycb*zp-zcb*yp);
315     ddtdyic = termc * (zcb*xp-xcb*zp);
316     ddtdzic = termc * (xcb*yp-ycb*xp);
317     ddtdxib = -ddtdxia - ddtdxic;
318     ddtdyib = -ddtdyia - ddtdyic;
319     ddtdzib = -ddtdzia - ddtdzic;
320    
321     rab2 = 2.0 / (rab*rab);
322     xrab = xab * rab2;
323     yrab = yab * rab2;
324     zrab = zab * rab2;
325     rcb2 = 2.0 / (rcb*rcb);
326     xrcb = xcb * rcb2;
327     yrcb = ycb * rcb2;
328     zrcb = zcb * rcb2;
329     rp2 = 1.0 / (rp*rp);
330     xabp = (yab*zp-zab*yp) * rp2;
331     yabp = (zab*xp-xab*zp) * rp2;
332     zabp = (xab*yp-yab*xp) * rp2;
333     xcbp = (ycb*zp-zcb*yp) * rp2;
334     ycbp = (zcb*xp-xcb*zp) * rp2;
335     zcbp = (xcb*yp-ycb*xp) * rp2;
336    
337     dtxiaxia = terma*(xab*xcb-dot) + ddtdxia*(xcbp-xrab);
338     dtxiayia = terma*(zp+yab*xcb) + ddtdxia*(ycbp-yrab);
339     dtxiazia = terma*(zab*xcb-yp) + ddtdxia*(zcbp-zrab);
340     dtyiayia = terma*(yab*ycb-dot) + ddtdyia*(ycbp-yrab);
341     dtyiazia = terma*(xp+zab*ycb) + ddtdyia*(zcbp-zrab);
342     dtziazia = terma*(zab*zcb-dot) + ddtdzia*(zcbp-zrab);
343     dtxicxic = termc*(dot-xab*xcb) - ddtdxic*(xabp+xrcb);
344     dtxicyic = termc*(zp-ycb*xab) - ddtdxic*(yabp+yrcb);
345     dtxiczic = -termc*(yp+zcb*xab) - ddtdxic*(zabp+zrcb);
346     dtyicyic = termc*(dot-yab*ycb) - ddtdyic*(yabp+yrcb);
347     dtyiczic = termc*(xp-zcb*yab) - ddtdyic*(zabp+zrcb);
348     dtziczic = termc*(dot-zab*zcb) - ddtdzic*(zabp+zrcb);
349     dtxiaxic = terma*(yab*yab+zab*zab) - ddtdxia*xabp;
350     dtxiayic = -terma*xab*yab - ddtdxia*yabp;
351     dtxiazic = -terma*xab*zab - ddtdxia*zabp;
352     dtyiaxic = -terma*xab*yab - ddtdyia*xabp;
353     dtyiayic = terma*(xab*xab+zab*zab) - ddtdyia*yabp;
354     dtyiazic = -terma*yab*zab - ddtdyia*zabp;
355     dtziaxic = -terma*xab*zab - ddtdzia*xabp;
356     dtziayic = -terma*yab*zab - ddtdzia*yabp;
357     dtziazic = terma*(xab*xab+yab*yab) - ddtdzia*zabp;
358    
359     dtxibxia = -dtxiaxia - dtxiaxic;
360     dtxibyia = -dtxiayia - dtyiaxic;
361     dtxibzia = -dtxiazia - dtziaxic;
362     dtyibxia = -dtxiayia - dtxiayic;
363     dtyibyia = -dtyiayia - dtyiayic;
364     dtyibzia = -dtyiazia - dtziayic;
365     dtzibxia = -dtxiazia - dtxiazic;
366     dtzibyia = -dtyiazia - dtyiazic;
367     dtzibzia = -dtziazia - dtziazic;
368     dtxibxic = -dtxicxic - dtxiaxic;
369     dtxibyic = -dtxicyic - dtxiayic;
370     dtxibzic = -dtxiczic - dtxiazic;
371     dtyibxic = -dtxicyic - dtyiaxic;
372     dtyibyic = -dtyicyic - dtyiayic;
373     dtyibzic = -dtyiczic - dtyiazic;
374     dtzibxic = -dtxiczic - dtziaxic;
375     dtzibyic = -dtyiczic - dtziayic;
376     dtzibzic = -dtziczic - dtziazic;
377     dtxibxib = -dtxibxia - dtxibxic;
378     dtxibyib = -dtxibyia - dtxibyic;
379     dtxibzib = -dtxibzia - dtxibzic;
380     dtyibyib = -dtyibyia - dtyibyic;
381     dtyibzib = -dtyibzia - dtyibzic;
382     dtzibzib = -dtzibzia - dtzibzic;
383    
384     j = strbnd.isb[i][1];
385     k = strbnd.isb[i][2];
386     dr = 0.0;
387     terma = 0.0;
388     termc = 0.0;
389     if (j > -1)
390     {
391     terma = units.stbnunit* strbnd.ksb1[i] ;
392     dr = terma * (rab-bonds_ff.bl[j]);
393     terma = terma / rab;
394     }
395     if (k > -1)
396     {
397     termc = units.stbnunit* strbnd.ksb2[i];
398     dr = dr + termc*(rcb-bonds_ff.bl[k]);
399     termc = termc / rcb;
400     }
401     ddrdxia = terma * xab;
402     ddrdyia = terma * yab;
403     ddrdzia = terma * zab;
404     ddrdxic = termc * xcb;
405     ddrdyic = termc * ycb;
406     ddrdzic = termc * zcb;
407     ddrdxib = -ddrdxia - ddrdxic;
408     ddrdyib = -ddrdyia - ddrdyic;
409     ddrdzib = -ddrdzia - ddrdzic;
410    
411     xab = xab / rab;
412     yab = yab / rab;
413     zab = zab / rab;
414     xcb = xcb / rcb;
415     ycb = ycb / rcb;
416     zcb = zcb / rcb;
417    
418     drxiaxia = terma * (1.0-xab*xab);
419     drxiayia = -terma * xab*yab;
420     drxiazia = -terma * xab*zab;
421     dryiayia = terma * (1.0-yab*yab);
422     dryiazia = -terma * yab*zab;
423     drziazia = terma * (1.0-zab*zab);
424     drxicxic = termc * (1.0-xcb*xcb);
425     drxicyic = -termc * xcb*ycb;
426     drxiczic = -termc * xcb*zcb;
427     dryicyic = termc * (1.0-ycb*ycb);
428     dryiczic = -termc * ycb*zcb;
429     drziczic = termc * (1.0-zcb*zcb);
430     drxibxib = drxiaxia + drxicxic;
431     drxibyib = drxiayia + drxicyic;
432     drxibzib = drxiazia + drxiczic;
433     dryibyib = dryiayia + dryicyic;
434     dryibzib = dryiazia + dryiczic;
435     drzibzib = drziazia + drziczic;
436    
437     if (ia == iatom)
438     {
439     hess.hessx[ia][0] += dt*drxiaxia + dr*dtxiaxia + 2.0*ddtdxia*ddrdxia;
440     hess.hessx[ia][1] += dt*drxiayia + dr*dtxiayia + ddtdxia*ddrdyia + ddtdyia*ddrdxia;
441     hess.hessx[ia][2] += dt*drxiazia + dr*dtxiazia + ddtdxia*ddrdzia + ddtdzia*ddrdxia;
442     hess.hessy[ia][0] += dt*drxiayia + dr*dtxiayia + ddtdyia*ddrdxia + ddtdxia*ddrdyia;
443     hess.hessy[ia][1] += dt*dryiayia + dr*dtyiayia + 2.0*ddtdyia*ddrdyia;
444     hess.hessy[ia][2] += dt*dryiazia + dr*dtyiazia + ddtdyia*ddrdzia + ddtdzia*ddrdyia;
445     hess.hessz[ia][0] += dt*drxiazia + dr*dtxiazia + ddtdzia*ddrdxia + ddtdxia*ddrdzia;
446     hess.hessz[ia][1] += dt*dryiazia + dr*dtyiazia + ddtdzia*ddrdyia + ddtdyia*ddrdzia;
447     hess.hessz[ia][2] += dt*drziazia + dr*dtziazia + 2.0*ddtdzia*ddrdzia;
448     hess.hessx[ib][0] += -dt*drxiaxia + dr*dtxibxia + ddtdxia*ddrdxib + ddtdxib*ddrdxia;
449     hess.hessx[ib][1] += -dt*drxiayia + dr*dtxibyia + ddtdxia*ddrdyib + ddtdyib*ddrdxia;
450     hess.hessx[ib][2] += -dt*drxiazia + dr*dtxibzia + ddtdxia*ddrdzib + ddtdzib*ddrdxia;
451     hess.hessy[ib][0] += -dt*drxiayia + dr*dtyibxia + ddtdyia*ddrdxib + ddtdxib*ddrdyia;
452     hess.hessy[ib][1] += -dt*dryiayia + dr*dtyibyia + ddtdyia*ddrdyib + ddtdyib*ddrdyia;
453     hess.hessy[ib][2] += -dt*dryiazia + dr*dtyibzia + ddtdyia*ddrdzib + ddtdzib*ddrdyia;
454     hess.hessz[ib][0] += -dt*drxiazia + dr*dtzibxia + ddtdzia*ddrdxib + ddtdxib*ddrdzia;
455     hess.hessz[ib][1] += -dt*dryiazia + dr*dtzibyia + ddtdzia*ddrdyib + ddtdyib*ddrdzia;
456     hess.hessz[ib][2] += -dt*drziazia + dr*dtzibzia + ddtdzia*ddrdzib + ddtdzib*ddrdzia;
457     hess.hessx[ic][0] += dr*dtxiaxic + ddtdxia*ddrdxic + ddtdxic*ddrdxia;
458     hess.hessx[ic][1] += dr*dtxiayic + ddtdxia*ddrdyic + ddtdyic*ddrdxia;
459     hess.hessx[ic][2] += dr*dtxiazic + ddtdxia*ddrdzic + ddtdzic*ddrdxia;
460     hess.hessy[ic][0] += dr*dtyiaxic + ddtdyia*ddrdxic + ddtdxic*ddrdyia;
461     hess.hessy[ic][1] += dr*dtyiayic + ddtdyia*ddrdyic + ddtdyic*ddrdyia;
462     hess.hessy[ic][2] += dr*dtyiazic + ddtdyia*ddrdzic + ddtdzic*ddrdyia;
463     hess.hessz[ic][0] += dr*dtziaxic + ddtdzia*ddrdxic + ddtdxic*ddrdzia;
464     hess.hessz[ic][1] += dr*dtziayic + ddtdzia*ddrdyic + ddtdyic*ddrdzia;
465     hess.hessz[ic][2] += dr*dtziazic + ddtdzia*ddrdzic + ddtdzic*ddrdzia;
466     } else if (ib == iatom)
467     {
468     hess.hessx[ib][0] += dt*drxibxib + dr*dtxibxib + 2.0*ddtdxib*ddrdxib;
469     hess.hessx[ib][1] += dt*drxibyib + dr*dtxibyib + ddtdxib*ddrdyib + ddtdyib*ddrdxib;
470     hess.hessx[ib][2] += dt*drxibzib + dr*dtxibzib + ddtdxib*ddrdzib + ddtdzib*ddrdxib;
471     hess.hessy[ib][0] += dt*drxibyib + dr*dtxibyib + ddtdyib*ddrdxib + ddtdxib*ddrdyib;
472     hess.hessy[ib][1] += dt*dryibyib + dr*dtyibyib + 2.0*ddtdyib*ddrdyib;
473     hess.hessy[ib][2] += dt*dryibzib + dr*dtyibzib + ddtdyib*ddrdzib + ddtdzib*ddrdyib;
474     hess.hessz[ib][0] += dt*drxibzib + dr*dtxibzib + ddtdzib*ddrdxib + ddtdxib*ddrdzib;
475     hess.hessz[ib][1] += dt*dryibzib + dr*dtyibzib + ddtdzib*ddrdyib + ddtdyib*ddrdzib;
476     hess.hessz[ib][2] += dt*drzibzib + dr*dtzibzib + 2.0*ddtdzib*ddrdzib;
477     hess.hessx[ia][0] += -dt*drxiaxia + dr*dtxibxia + ddtdxib*ddrdxia + ddtdxia*ddrdxib;
478     hess.hessx[ia][1] += -dt*drxiayia + dr*dtxibyia + ddtdxib*ddrdyia + ddtdyia*ddrdxib;
479     hess.hessx[ia][2] += -dt*drxiazia + dr*dtxibzia + ddtdxib*ddrdzia + ddtdzia*ddrdxib;
480     hess.hessy[ia][0] += -dt*drxiayia + dr*dtyibxia + ddtdyib*ddrdxia + ddtdxia*ddrdyib;
481     hess.hessy[ia][1] += -dt*dryiayia + dr*dtyibyia + ddtdyib*ddrdyia + ddtdyia*ddrdyib;
482     hess.hessy[ia][2] += -dt*dryiazia + dr*dtyibzia + ddtdyib*ddrdzia + ddtdzia*ddrdyib;
483     hess.hessz[ia][0] += -dt*drxiazia + dr*dtzibxia + ddtdzib*ddrdxia + ddtdxia*ddrdzib;
484     hess.hessz[ia][1] += -dt*dryiazia + dr*dtzibyia + ddtdzib*ddrdyia + ddtdyia*ddrdzib;
485     hess.hessz[ia][2] += -dt*drziazia + dr*dtzibzia + ddtdzib*ddrdzia + ddtdzia*ddrdzib;
486     hess.hessx[ic][0] += -dt*drxicxic + dr*dtxibxic + ddtdxib*ddrdxic + ddtdxic*ddrdxib;
487     hess.hessx[ic][1] += -dt*drxicyic + dr*dtxibyic + ddtdxib*ddrdyic + ddtdyic*ddrdxib;
488     hess.hessx[ic][2] += -dt*drxiczic + dr*dtxibzic + ddtdxib*ddrdzic + ddtdzic*ddrdxib;
489     hess.hessy[ic][0] += -dt*drxicyic + dr*dtyibxic + ddtdyib*ddrdxic + ddtdxic*ddrdyib;
490     hess.hessy[ic][1] += -dt*dryicyic + dr*dtyibyic + ddtdyib*ddrdyic + ddtdyic*ddrdyib;
491     hess.hessy[ic][2] += -dt*dryiczic + dr*dtyibzic + ddtdyib*ddrdzic + ddtdzic*ddrdyib;
492     hess.hessz[ic][0] += -dt*drxiczic + dr*dtzibxic + ddtdzib*ddrdxic + ddtdxic*ddrdzib;
493     hess.hessz[ic][1] += -dt*dryiczic + dr*dtzibyic + ddtdzib*ddrdyic + ddtdyic*ddrdzib;
494     hess.hessz[ic][2] += -dt*drziczic + dr*dtzibzic + ddtdzib*ddrdzic + ddtdzic*ddrdzib;
495     }else if (ic == iatom)
496     {
497     hess.hessx[ic][0] += dt*drxicxic + dr*dtxicxic + 2.0*ddtdxic*ddrdxic;
498     hess.hessx[ic][1] += dt*drxicyic + dr*dtxicyic + ddtdxic*ddrdyic + ddtdyic*ddrdxic;
499     hess.hessx[ic][2] += dt*drxiczic + dr*dtxiczic + ddtdxic*ddrdzic + ddtdzic*ddrdxic;
500     hess.hessy[ic][0] += dt*drxicyic + dr*dtxicyic + ddtdyic*ddrdxic + ddtdxic*ddrdyic;
501     hess.hessy[ic][1] += dt*dryicyic + dr*dtyicyic + 2.0*ddtdyic*ddrdyic;
502     hess.hessy[ic][2] += dt*dryiczic + dr*dtyiczic + ddtdyic*ddrdzic + ddtdzic*ddrdyic;
503     hess.hessz[ic][0] += dt*drxiczic + dr*dtxiczic + ddtdzic*ddrdxic + ddtdxic*ddrdzic;
504     hess.hessz[ic][1] += dt*dryiczic + dr*dtyiczic + ddtdzic*ddrdyic + ddtdyic*ddrdzic;
505     hess.hessz[ic][2] += dt*drziczic + dr*dtziczic + 2.0*ddtdzic*ddrdzic;
506     hess.hessx[ib][0] += -dt*drxicxic + dr*dtxibxic + ddtdxic*ddrdxib + ddtdxib*ddrdxic;
507     hess.hessx[ib][1] += -dt*drxicyic + dr*dtxibyic + ddtdxic*ddrdyib + ddtdyib*ddrdxic;
508     hess.hessx[ib][2] += -dt*drxiczic + dr*dtxibzic + ddtdxic*ddrdzib + ddtdzib*ddrdxic;
509     hess.hessy[ib][0] += -dt*drxicyic + dr*dtyibxic + ddtdyic*ddrdxib + ddtdxib*ddrdyic;
510     hess.hessy[ib][1] += -dt*dryicyic + dr*dtyibyic + ddtdyic*ddrdyib + ddtdyib*ddrdyic;
511     hess.hessy[ib][2] += -dt*dryiczic + dr*dtyibzic + ddtdyic*ddrdzib + ddtdzib*ddrdyic;
512     hess.hessz[ib][0] += -dt*drxiczic + dr*dtzibxic + ddtdzic*ddrdxib + ddtdxib*ddrdzic;
513     hess.hessz[ib][1] += -dt*dryiczic + dr*dtzibyic + ddtdzic*ddrdyib + ddtdyib*ddrdzic;
514     hess.hessz[ib][2] += -dt*drziczic + dr*dtzibzic + ddtdzic*ddrdzib + ddtdzib*ddrdzic;
515     hess.hessx[ia][0] += dr*dtxiaxic + ddtdxic*ddrdxia + ddtdxia*ddrdxic;
516     hess.hessx[ia][1] += dr*dtyiaxic + ddtdxic*ddrdyia + ddtdyia*ddrdxic;
517     hess.hessx[ia][2] += dr*dtziaxic + ddtdxic*ddrdzia + ddtdzia*ddrdxic;
518     hess.hessy[ia][0] += dr*dtxiayic + ddtdyic*ddrdxia + ddtdxia*ddrdyic;
519     hess.hessy[ia][1] += dr*dtyiayic + ddtdyic*ddrdyia + ddtdyia*ddrdyic;
520     hess.hessy[ia][2] += dr*dtziayic + ddtdyic*ddrdzia + ddtdzia*ddrdyic;
521     hess.hessz[ia][0] += dr*dtxiazic + ddtdzic*ddrdxia + ddtdxia*ddrdzic;
522     hess.hessz[ia][1] += dr*dtyiazic + ddtdzic*ddrdyia + ddtdyia*ddrdzic;
523     hess.hessz[ia][2] += dr*dtziazic + ddtdzic*ddrdzia + ddtdzia*ddrdzic;
524     }
525     }
526     }
527     }
528     }
529