1 subroutine intcartderiv
2 implicit real*8 (a-h,o-z)
11 include 'COMMON.INTERACT'
12 include 'COMMON.DERIV'
13 include 'COMMON.IOUNITS'
14 include 'COMMON.LOCAL'
15 include 'COMMON.SCCOR'
16 double precision dcostheta(3,2,maxres),
17 & dcosphi(3,3,maxres),dsinphi(3,3,maxres),
18 & dcosalpha(3,3,maxres),dcosomega(3,3,maxres),
19 & dsinomega(3,3,maxres),vo1(3),vo2(3),vo3(3),
20 & dummy(3),vp1(3),vp2(3),vp3(3),vpp1(3),n(3)
22 #if defined(MPI) && defined(PARINTDER)
23 if (nfgtasks.gt.1 .and. me.eq.king)
24 & call MPI_Bcast(8,1,MPI_INTEGER,king,FG_COMM,IERROR)
29 c write (iout,*) "iphi1_start",iphi1_start," iphi1_end",iphi1_end
30 c Derivatives of theta's
31 #if defined(MPI) && defined(PARINTDER)
32 c We need dtheta(:,:,i-1) to compute dphi(:,:,i)
33 do i=max0(ithet_start-1,3),ithet_end
38 sint=sqrt(1-cost*cost)
40 dcostheta(j,1,i)=-(dc_norm(j,i-1)+cost*dc_norm(j,i-2))/
42 dtheta(j,1,i)=-1/sint*dcostheta(j,1,i)
43 dcostheta(j,2,i)=-(dc_norm(j,i-2)+cost*dc_norm(j,i-1))/
45 dtheta(j,2,i)=-1/sint*dcostheta(j,2,i)
49 #if defined(MPI) && defined(PARINTDER)
50 c We need dtheta(:,:,i-1) to compute dphi(:,:,i)
51 do i=max0(ithet_start-1,3),ithet_end
55 if ((itype(i-1).ne.10).and.(itype(i-1).ne.21)) then
56 cost1=dcos(omicron(1,i))
57 sint1=sqrt(1-cost1*cost1)
58 cost2=dcos(omicron(2,i))
59 sint2=sqrt(1-cost2*cost2)
61 CC Calculate derivative over first omicron (Cai-2,Cai-1,SCi-1)
62 dcosomicron(j,1,1,i)=-(dc_norm(j,i-1+nres)+
63 & cost1*dc_norm(j,i-2))/
65 domicron(j,1,1,i)=-1/sint1*dcosomicron(j,1,1,i)
66 dcosomicron(j,1,2,i)=-(dc_norm(j,i-2)
67 & +cost1*(dc_norm(j,i-1+nres)))/
69 domicron(j,1,2,i)=-1/sint1*dcosomicron(j,1,2,i)
70 CC Calculate derivative over second omicron Sci-1,Cai-1 Cai
71 CC Looks messy but better than if in loop
72 dcosomicron(j,2,1,i)=-(-dc_norm(j,i-1+nres)
73 & +cost2*dc_norm(j,i-1))/
75 domicron(j,2,1,i)=-1/sint2*dcosomicron(j,2,1,i)
76 dcosomicron(j,2,2,i)=-(dc_norm(j,i-1)
77 & +cost2*(-dc_norm(j,i-1+nres)))/
79 c write(iout,*) "vbld", i,itype(i),vbld(i-1+nres)
80 domicron(j,2,2,i)=-1/sint2*dcosomicron(j,2,2,i)
88 c If phi is 0 or 180 degrees, then the formulas
89 c have to be derived by power series expansion of the
90 c conventional formulas around 0 and 180.
92 do i=iphi1_start,iphi1_end
96 c the conventional case
98 sint1=dsin(theta(i-1))
101 cost1=dcos(theta(i-1))
103 scalp=scalar(dc_norm(1,i-3),dc_norm(1,i-1))
104 fac0=1.0d0/(sint1*sint)
107 fac3=cosg*cost1/(sint1*sint1)
108 fac4=cosg*cost/(sint*sint)
109 c Obtaining the gamma derivatives from sine derivative
110 if (phi(i).gt.-pi4.and.phi(i).le.pi4.or.
111 & phi(i).gt.pi34.and.phi(i).le.pi.or.
112 & phi(i).gt.-pi.and.phi(i).le.-pi34) then
113 call vecpr(dc_norm(1,i-1),dc_norm(1,i-2),vp1)
114 call vecpr(dc_norm(1,i-3),dc_norm(1,i-1),vp2)
115 call vecpr(dc_norm(1,i-3),dc_norm(1,i-2),vp3)
120 dsinphi(j,1,i)=-sing*ctgt1*dtheta(j,1,i-1)
121 & -(fac0*vp1(j)+sing*dc_norm(j,i-3))*vbld_inv(i-2)
122 dphi(j,1,i)=cosg_inv*dsinphi(j,1,i)
124 & -sing*(ctgt1*dtheta(j,2,i-1)+ctgt*dtheta(j,1,i))
125 & -(fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1)
126 dphi(j,2,i)=cosg_inv*dsinphi(j,2,i)
127 c Bug fixed 3/24/05 (AL)
128 dsinphi(j,3,i)=-sing*ctgt*dtheta(j,2,i)
129 & +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i)
130 c & +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i-1)
131 dphi(j,3,i)=cosg_inv*dsinphi(j,3,i)
133 c Obtaining the gamma derivatives from cosine derivative
136 dcosphi(j,1,i)=fac1*dcostheta(j,1,i-1)+fac3*
137 & dcostheta(j,1,i-1)-fac0*(dc_norm(j,i-1)-scalp*
138 & dc_norm(j,i-3))/vbld(i-2)
139 dphi(j,1,i)=-1/sing*dcosphi(j,1,i)
140 dcosphi(j,2,i)=fac1*dcostheta(j,2,i-1)+fac2*
141 & dcostheta(j,1,i)+fac3*dcostheta(j,2,i-1)+fac4*
143 dphi(j,2,i)=-1/sing*dcosphi(j,2,i)
144 dcosphi(j,3,i)=fac2*dcostheta(j,2,i)+fac4*
145 & dcostheta(j,2,i)-fac0*(dc_norm(j,i-3)-scalp*
146 & dc_norm(j,i-1))/vbld(i)
147 dphi(j,3,i)=-1/sing*dcosphi(j,3,i)
152 Calculate derivative of Tauangle
154 do i=iphi1_start-1,iphi1_end
158 if ((itype(i-2).eq.21).or.(itype(i-2).eq.10)) cycle
159 cc dtauangle(j,intertyp,dervityp,residue number)
160 cc INTERTYP=1 SC...Ca...Ca..Ca
161 c the conventional case
163 sint1=dsin(omicron(2,i-1))
164 sing=dsin(tauangle(1,i))
166 cost1=dcos(omicron(2,i-1))
167 cosg=dcos(tauangle(1,i))
169 dc_norm2(j,i-2+nres)=-dc_norm(j,i-2+nres)
170 cc write(iout,*) dc_norm2(j,i-2+nres),"dcnorm"
172 scalp=scalar(dc_norm2(1,i-2+nres),dc_norm(1,i-1))
173 fac0=1.0d0/(sint1*sint)
176 fac3=cosg*cost1/(sint1*sint1)
177 fac4=cosg*cost/(sint*sint)
178 cc write(iout,*) "faki",fac0,fac1,fac2,fac3,fac4
179 c Obtaining the gamma derivatives from sine derivative
180 if (tauangle(1,i).gt.-pi4.and.tauangle(1,i).le.pi4.or.
181 & tauangle(1,i).gt.pi34.and.tauangle(1,i).le.pi.or.
182 & tauangle(1,i).gt.-pi.and.tauangle(1,i).le.-pi34) then
183 call vecpr(dc_norm(1,i-1),dc_norm(1,i-2),vp1)
184 call vecpr(dc_norm2(1,i-2+nres),dc_norm(1,i-1),vp2)
185 call vecpr(dc_norm2(1,i-2+nres),dc_norm(1,i-2),vp3)
190 dsintau(j,1,1,i)=-sing*ctgt1*domicron(j,2,2,i-1)
191 &-(fac0*vp1(j)+sing*(dc_norm2(j,i-2+nres)))
192 & *vbld_inv(i-2+nres)
193 dtauangle(j,1,1,i)=cosg_inv*dsintau(j,1,1,i)
195 & -sing*(ctgt1*domicron(j,2,1,i-1)+ctgt*dtheta(j,1,i))
196 & -(fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1)
197 c write(iout,*) "dsintau", dsintau(j,1,2,i)
198 dtauangle(j,1,2,i)=cosg_inv*dsintau(j,1,2,i)
199 c Bug fixed 3/24/05 (AL)
200 dsintau(j,1,3,i)=-sing*ctgt*dtheta(j,2,i)
201 & +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i)
202 c & +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i-1)
203 dtauangle(j,1,3,i)=cosg_inv*dsintau(j,1,3,i)
205 c Obtaining the gamma derivatives from cosine derivative
208 dcostau(j,1,1,i)=fac1*dcosomicron(j,2,2,i-1)+fac3*
209 & dcosomicron(j,2,2,i-1)-fac0*(dc_norm(j,i-1)-scalp*
210 & (dc_norm2(j,i-2+nres)))/vbld(i-2+nres)
211 dtauangle(j,1,1,i)=-1/sing*dcostau(j,1,1,i)
212 dcostau(j,1,2,i)=fac1*dcosomicron(j,2,1,i-1)+fac2*
213 & dcostheta(j,1,i)+fac3*dcosomicron(j,2,1,i-1)+fac4*
215 dtauangle(j,1,2,i)=-1/sing*dcostau(j,1,2,i)
216 dcostau(j,1,3,i)=fac2*dcostheta(j,2,i)+fac4*
217 & dcostheta(j,2,i)-fac0*(-dc_norm(j,i-2+nres)-scalp*
218 & dc_norm(j,i-1))/vbld(i)
219 dtauangle(j,1,3,i)=-1/sing*dcostau(j,1,3,i)
220 c write (iout,*) "else",i
224 c write(iout,*) "tu",i,k,(dtauangle(j,1,k,i),j=1,3)
227 CC Second case Ca...Ca...Ca...SC
229 do i=iphi1_start,iphi1_end
233 if ((itype(i-1).eq.21).or.(itype(i-1).eq.10)) cycle
234 c the conventional case
235 sint=dsin(omicron(1,i))
236 sint1=dsin(theta(i-1))
237 sing=dsin(tauangle(2,i))
238 cost=dcos(omicron(1,i))
239 cost1=dcos(theta(i-1))
240 cosg=dcos(tauangle(2,i))
242 c dc_norm2(j,i-1+nres)=-dc_norm(j,i-1+nres)
244 scalp=scalar(dc_norm(1,i-3),dc_norm(1,i-1+nres))
245 fac0=1.0d0/(sint1*sint)
248 fac3=cosg*cost1/(sint1*sint1)
249 fac4=cosg*cost/(sint*sint)
250 c Obtaining the gamma derivatives from sine derivative
251 if (tauangle(2,i).gt.-pi4.and.tauangle(2,i).le.pi4.or.
252 & tauangle(2,i).gt.pi34.and.tauangle(2,i).le.pi.or.
253 & tauangle(2,i).gt.-pi.and.tauangle(2,i).le.-pi34) then
254 call vecpr(dc_norm2(1,i-1+nres),dc_norm(1,i-2),vp1)
255 call vecpr(dc_norm(1,i-3),dc_norm(1,i-1+nres),vp2)
256 call vecpr(dc_norm(1,i-3),dc_norm(1,i-2),vp3)
261 dsintau(j,2,1,i)=-sing*ctgt1*dtheta(j,1,i-1)
262 & +(fac0*vp1(j)-sing*dc_norm(j,i-3))*vbld_inv(i-2)
263 c write(iout,*) i,j,dsintau(j,2,1,i),sing*ctgt1*dtheta(j,1,i-1),
264 c &fac0*vp1(j),sing*dc_norm(j,i-3),vbld_inv(i-2),"dsintau(2,1)"
265 dtauangle(j,2,1,i)=cosg_inv*dsintau(j,2,1,i)
267 & -sing*(ctgt1*dtheta(j,2,i-1)+ctgt*domicron(j,1,1,i))
268 & -(fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1)
269 c write(iout,*) "sprawdzenie",i,j,sing*ctgt1*dtheta(j,2,i-1),
270 c & sing*ctgt*domicron(j,1,2,i),
271 c & (fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1)
272 dtauangle(j,2,2,i)=cosg_inv*dsintau(j,2,2,i)
273 c Bug fixed 3/24/05 (AL)
274 dsintau(j,2,3,i)=-sing*ctgt*domicron(j,1,2,i)
275 & +(fac0*vp3(j)-sing*dc_norm(j,i-1+nres))*vbld_inv(i-1+nres)
276 c & +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i-1)
277 dtauangle(j,2,3,i)=cosg_inv*dsintau(j,2,3,i)
279 c Obtaining the gamma derivatives from cosine derivative
282 dcostau(j,2,1,i)=fac1*dcostheta(j,1,i-1)+fac3*
283 & dcostheta(j,1,i-1)-fac0*(dc_norm(j,i-1+nres)-scalp*
284 & dc_norm(j,i-3))/vbld(i-2)
285 dtauangle(j,2,1,i)=-1/sing*dcostau(j,2,1,i)
286 dcostau(j,2,2,i)=fac1*dcostheta(j,2,i-1)+fac2*
287 & dcosomicron(j,1,1,i)+fac3*dcostheta(j,2,i-1)+fac4*
288 & dcosomicron(j,1,1,i)
289 dtauangle(j,2,2,i)=-1/sing*dcostau(j,2,2,i)
290 dcostau(j,2,3,i)=fac2*dcosomicron(j,1,2,i)+fac4*
291 & dcosomicron(j,1,2,i)-fac0*(dc_norm(j,i-3)-scalp*
292 & dc_norm(j,i-1+nres))/vbld(i-1+nres)
293 dtauangle(j,2,3,i)=-1/sing*dcostau(j,2,3,i)
294 write(iout,*) i,j,"else", dtauangle(j,2,3,i)
300 CCC third case SC...Ca...Ca...SC
303 do i=iphi1_start-1,iphi1_end
307 c the conventional case
308 if ((itype(i-1).eq.21).or.(itype(i-1).eq.10).or.
309 &(itype(i-2).eq.21).or.(itype(i-2).eq.10)) cycle
310 sint=dsin(omicron(1,i))
311 sint1=dsin(omicron(2,i-1))
312 sing=dsin(tauangle(3,i))
313 cost=dcos(omicron(1,i))
314 cost1=dcos(omicron(2,i-1))
315 cosg=dcos(tauangle(3,i))
317 dc_norm2(j,i-2+nres)=-dc_norm(j,i-2+nres)
318 c dc_norm2(j,i-1+nres)=-dc_norm(j,i-1+nres)
320 scalp=scalar(dc_norm2(1,i-2+nres),dc_norm(1,i-1+nres))
321 fac0=1.0d0/(sint1*sint)
324 fac3=cosg*cost1/(sint1*sint1)
325 fac4=cosg*cost/(sint*sint)
326 c Obtaining the gamma derivatives from sine derivative
327 if (tauangle(3,i).gt.-pi4.and.tauangle(3,i).le.pi4.or.
328 & tauangle(3,i).gt.pi34.and.tauangle(3,i).le.pi.or.
329 & tauangle(3,i).gt.-pi.and.tauangle(3,i).le.-pi34) then
330 call vecpr(dc_norm(1,i-1+nres),dc_norm(1,i-2),vp1)
331 call vecpr(dc_norm2(1,i-2+nres),dc_norm(1,i-1+nres),vp2)
332 call vecpr(dc_norm2(1,i-2+nres),dc_norm(1,i-2),vp3)
337 dsintau(j,3,1,i)=-sing*ctgt1*domicron(j,2,1,i-1)
338 & -(fac0*vp1(j)+sing*dc_norm2(j,i-2+nres))
339 & *vbld_inv(i-2+nres)
340 dtauangle(j,3,1,i)=cosg_inv*dsintau(j,3,1,i)
342 & -sing*(ctgt1*domicron(j,2,2,i-1)+ctgt*domicron(j,1,1,i))
343 & -(fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1+nres)
344 dtauangle(j,3,2,i)=cosg_inv*dsintau(j,3,2,i)
345 c Bug fixed 3/24/05 (AL)
346 dsintau(j,3,3,i)=-sing*ctgt*domicron(j,1,2,i)
347 & +(fac0*vp3(j)-sing*dc_norm(j,i-1+nres))
348 & *vbld_inv(i-1+nres)
349 c & +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i-1)
350 dtauangle(j,3,3,i)=cosg_inv*dsintau(j,3,3,i)
352 c Obtaining the gamma derivatives from cosine derivative
355 dcostau(j,3,1,i)=fac1*dcosomicron(j,2,1,i-1)+fac3*
356 & dcostheta(j,1,i-1)-fac0*(dc_norm(j,i-1+nres)-scalp*
357 & dc_norm2(j,i-2+nres))/vbld(i-2+nres)
358 dtauangle(j,3,1,i)=-1/sing*dcostau(j,3,1,i)
359 dcostau(j,3,2,i)=fac1*dcosomicron(j,2,2,i-1)+fac2*
360 & dcosomicron(j,1,1,i)+fac3*dcosomicron(j,2,2,i-1)+fac4*
361 & dcosomicron(j,1,1,i)
362 dtauangle(j,3,2,i)=-1/sing*dcostau(j,3,2,i)
363 dcostau(j,3,3,i)=fac2*dcosomicron(j,1,2,i)+fac4*
364 & dcostau(j,3,2,i)-fac0*(dc_norm2(j,i-2+nres)-scalp*
365 & dc_norm(j,i-1+nres))/vbld(i-1+nres)
366 dtauangle(j,3,3,i)=-1/sing*dcostau(j,3,3,i)
371 c Derivatives of side-chain angles alpha and omega
372 #if defined(MPI) && defined(PARINTDER)
373 do i=ibond_start,ibond_end
377 if(itype(i).ne.10) then
378 fac5=1.0d0/dsqrt(2*(1+dcos(theta(i+1))))
382 fac9=fac5/vbld(i+nres)
383 scala1=scalar(dc_norm(1,i-1),dc_norm(1,i+nres))
384 scala2=scalar(dc_norm(1,i),dc_norm(1,i+nres))
385 cosa=dsqrt(0.5d0/(1.0d0+dcos(theta(i+1))))*(
386 & scalar(dC_norm(1,i),dC_norm(1,i+nres))
387 & -scalar(dC_norm(1,i-1),dC_norm(1,i+nres)))
388 sina=sqrt(1-cosa*cosa)
391 dcosalpha(j,1,i)=fac6*(scala1*dc_norm(j,i-1)-
392 & dc_norm(j,i+nres))-cosa*fac7*dcostheta(j,1,i+1)
393 dalpha(j,1,i)=-1/sina*dcosalpha(j,1,i)
394 dcosalpha(j,2,i)=fac8*(dc_norm(j,i+nres)-
395 & scala2*dc_norm(j,i))-cosa*fac7*dcostheta(j,2,i+1)
396 dalpha(j,2,i)=-1/sina*dcosalpha(j,2,i)
397 dcosalpha(j,3,i)=(fac9*(dc_norm(j,i)-
398 & dc_norm(j,i-1))-(cosa*dc_norm(j,i+nres))/
400 dalpha(j,3,i)=-1/sina*dcosalpha(j,3,i)
402 c obtaining the derivatives of omega from sines
403 if(omeg(i).gt.-pi4.and.omeg(i).le.pi4.or.
404 & omeg(i).gt.pi34.and.omeg(i).le.pi.or.
405 & omeg(i).gt.-pi.and.omeg(i).le.-pi34) then
406 fac15=dcos(theta(i+1))/(dsin(theta(i+1))*
408 fac16=dcos(alph(i))/(dsin(alph(i))*dsin(alph(i)))
409 fac17=1.0d0/(dsin(theta(i+1))*dsin(alph(i)))
410 call vecpr(dc_norm(1,i+nres),dc_norm(1,i),vo1)
411 call vecpr(dc_norm(1,i+nres),dc_norm(1,i-1),vo2)
412 call vecpr(dc_norm(1,i),dc_norm(1,i-1),vo3)
413 coso_inv=1.0d0/dcos(omeg(i))
415 dsinomega(j,1,i)=sino*(fac15*dcostheta(j,1,i+1)
416 & +fac16*dcosalpha(j,1,i))-fac17/vbld(i)*vo1(j)-(
417 & sino*dc_norm(j,i-1))/vbld(i)
418 domega(j,1,i)=coso_inv*dsinomega(j,1,i)
419 dsinomega(j,2,i)=sino*(fac15*dcostheta(j,2,i+1)
420 & +fac16*dcosalpha(j,2,i))+fac17/vbld(i+1)*vo2(j)
421 & -sino*dc_norm(j,i)/vbld(i+1)
422 domega(j,2,i)=coso_inv*dsinomega(j,2,i)
423 dsinomega(j,3,i)=sino*fac16*dcosalpha(j,3,i)-
424 & fac17/vbld(i+nres)*vo3(j)-sino*dc_norm(j,i+nres)/
426 domega(j,3,i)=coso_inv*dsinomega(j,3,i)
429 c obtaining the derivatives of omega from cosines
430 fac10=sqrt(0.5d0*(1-dcos(theta(i+1))))
431 fac11=sqrt(0.5d0*(1+dcos(theta(i+1))))
436 dcosomega(j,1,i)=(-(0.25d0*cosa/fac11*
437 & dcostheta(j,1,i+1)+fac11*dcosalpha(j,1,i))*fac12+
438 & (0.25d0/fac10*sina*dcostheta(j,1,i+1)+cosa/sina*
439 & fac10*dcosalpha(j,1,i))*(scala2-fac11*cosa))/fac13
440 domega(j,1,i)=-1/sino*dcosomega(j,1,i)
441 dcosomega(j,2,i)=(((dc_norm(j,i+nres)-scala2*
442 & dc_norm(j,i))/vbld(i+1)-0.25d0*cosa/fac11*
443 & dcostheta(j,2,i+1)-fac11*dcosalpha(j,2,i))*fac12+
444 & (scala2-fac11*cosa)*(0.25d0*sina/fac10*
445 & dcostheta(j,2,i+1)+fac10*cosa/sina*dcosalpha(j,2,i)
447 domega(j,2,i)=-1/sino*dcosomega(j,2,i)
448 dcosomega(j,3,i)=1/fac10*((1/vbld(i+nres)*(dc_norm(j,i)-
449 & scala2*dc_norm(j,i+nres))-fac11*dcosalpha(j,3,i))*sina+
450 & (scala2-fac11*cosa)*(cosa/sina*dcosalpha(j,3,i)))/fac14
451 domega(j,3,i)=-1/sino*dcosomega(j,3,i)
457 #if defined(MPI) && defined(PARINTDER)
458 if (nfgtasks.gt.1) then
460 cd write (iout,*) "Gather dtheta"
462 write (iout,*) "dtheta before gather"
464 write (iout,'(i3,3(3f8.5,3x))') i,((dtheta(j,k,i),k=1,3),j=1,2)
467 call MPI_Gatherv(dtheta(1,1,ithet_start),ithet_count(fg_rank),
468 & MPI_THET,dtheta(1,1,1),ithet_count(0),ithet_displ(0),MPI_THET,
469 & king,FG_COMM,IERROR)
471 cd write (iout,*) "Gather dphi"
473 write (iout,*) "dphi before gather"
475 write (iout,'(i3,3(3f8.5,3x))') i,((dphi(j,k,i),k=1,3),j=1,3)
478 call MPI_Gatherv(dphi(1,1,iphi1_start),iphi1_count(fg_rank),
479 & MPI_GAM,dphi(1,1,1),iphi1_count(0),iphi1_displ(0),MPI_GAM,
480 & king,FG_COMM,IERROR)
481 cd write (iout,*) "Gather dalpha"
484 call MPI_Gatherv(dalpha(1,1,ibond_start),ibond_count(fg_rank),
485 & MPI_GAM,dalpha(1,1,1),ibond_count(0),ibond_displ(0),MPI_GAM,
486 & king,FG_COMM,IERROR)
487 cd write (iout,*) "Gather domega"
489 call MPI_Gatherv(domega(1,1,ibond_start),ibond_count(fg_rank),
490 & MPI_GAM,domega(1,1,1),ibond_count(0),ibond_displ(0),MPI_GAM,
491 & king,FG_COMM,IERROR)
496 write (iout,*) "dtheta after gather"
498 write (iout,'(i3,3(3f8.5,3x))') i,((dtheta(j,k,i),j=1,3),j=1,2)
500 write (iout,*) "dphi after gather"
502 write (iout,'(i3,3(3f8.5,3x))') i,((dphi(j,k,i),j=1,3),k=1,3)
508 subroutine checkintcartgrad
509 implicit real*8 (a-h,o-z)
514 include 'COMMON.CHAIN'
517 include 'COMMON.INTERACT'
518 include 'COMMON.DERIV'
519 include 'COMMON.IOUNITS'
520 include 'COMMON.SETUP'
521 double precision dthetanum(3,2,maxres),dphinum(3,3,maxres)
522 & ,dalphanum(3,3,maxres), domeganum(3,3,maxres)
523 double precision theta_s(maxres),phi_s(maxres),alph_s(maxres),
524 & omeg_s(maxres),dc_norm_s(3)
525 double precision aincr /1.0d-5/
533 c Check theta gradient
535 & "Analytical (upper) and numerical (lower) gradient of theta"
542 call int_from_cart1(.false.)
543 dthetanum(j,1,i)=(theta(i)-theta_s(i))/aincr
546 dc(j,i-1)=dc(j,i-1)+aincr
548 dthetanum(j,2,i)=(theta(i)-theta_s(i))/aincr
551 write (iout,'(i5,3f10.5,5x,3f10.5)') i,(dtheta(j,1,i),j=1,3),
552 & (dtheta(j,2,i),j=1,3)
553 write (iout,'(5x,3f10.5,5x,3f10.5)') (dthetanum(j,1,i),j=1,3),
554 & (dthetanum(j,2,i),j=1,3)
555 write (iout,'(5x,3f10.5,5x,3f10.5)')
556 & (dthetanum(j,1,i)/dtheta(j,1,i),j=1,3),
557 & (dthetanum(j,2,i)/dtheta(j,2,i),j=1,3)
560 c Check gamma gradient
562 & "Analytical (upper) and numerical (lower) gradient of gamma"
568 dphinum(j,1,i)=(phi(i)-phi_s(i))/aincr
573 dphinum(j,2,i)=(phi(i)-phi_s(i))/aincr
576 dc(j,i-1)=dc(j,i-1)+aincr
578 dphinum(j,3,i)=(phi(i)-phi_s(i))/aincr
581 write (iout,'(i5,3(3f10.5,5x))') i,(dphi(j,1,i),j=1,3),
582 & (dphi(j,2,i),j=1,3),(dphi(j,3,i),j=1,3)
583 write (iout,'(5x,3(3f10.5,5x))') (dphinum(j,1,i),j=1,3),
584 & (dphinum(j,2,i),j=1,3),(dphinum(j,3,i),j=1,3)
585 write (iout,'(5x,3(3f10.5,5x))')
586 & (dphinum(j,1,i)/dphi(j,1,i),j=1,3),
587 & (dphinum(j,2,i)/dphi(j,2,i),j=1,3),
588 & (dphinum(j,3,i)/dphi(j,3,i),j=1,3)
591 c Check alpha gradient
593 & "Analytical (upper) and numerical (lower) gradient of alpha"
595 if(itype(i).ne.10) then
600 dalphanum(j,1,i)=(alph(i)-alph_s(i))
606 dalphanum(j,2,i)=(alph(i)-alph_s(i))
610 dc(j,i+nres)=dc(j,i+nres)+aincr
612 dalphanum(j,3,i)=(alph(i)-alph_s(i))
617 write (iout,'(i5,3(3f10.5,5x))') i,(dalpha(j,1,i),j=1,3),
618 & (dalpha(j,2,i),j=1,3),(dalpha(j,3,i),j=1,3)
619 write (iout,'(5x,3(3f10.5,5x))') (dalphanum(j,1,i),j=1,3),
620 & (dalphanum(j,2,i),j=1,3),(dalphanum(j,3,i),j=1,3)
621 write (iout,'(5x,3(3f10.5,5x))')
622 & (dalphanum(j,1,i)/dalpha(j,1,i),j=1,3),
623 & (dalphanum(j,2,i)/dalpha(j,2,i),j=1,3),
624 & (dalphanum(j,3,i)/dalpha(j,3,i),j=1,3)
627 c Check omega gradient
629 & "Analytical (upper) and numerical (lower) gradient of omega"
631 if(itype(i).ne.10) then
636 domeganum(j,1,i)=(omeg(i)-omeg_s(i))
642 domeganum(j,2,i)=(omeg(i)-omeg_s(i))
646 dc(j,i+nres)=dc(j,i+nres)+aincr
648 domeganum(j,3,i)=(omeg(i)-omeg_s(i))
653 write (iout,'(i5,3(3f10.5,5x))') i,(domega(j,1,i),j=1,3),
654 & (domega(j,2,i),j=1,3),(domega(j,3,i),j=1,3)
655 write (iout,'(5x,3(3f10.5,5x))') (domeganum(j,1,i),j=1,3),
656 & (domeganum(j,2,i),j=1,3),(domeganum(j,3,i),j=1,3)
657 write (iout,'(5x,3(3f10.5,5x))')
658 & (domeganum(j,1,i)/domega(j,1,i),j=1,3),
659 & (domeganum(j,2,i)/domega(j,2,i),j=1,3),
660 & (domeganum(j,3,i)/domega(j,3,i),j=1,3)
666 subroutine chainbuild_cart
667 implicit real*8 (a-h,o-z)
672 include 'COMMON.SETUP'
673 include 'COMMON.CHAIN'
674 include 'COMMON.LOCAL'
675 include 'COMMON.TIME1'
676 include 'COMMON.IOUNITS'
679 if (nfgtasks.gt.1) then
680 c write (iout,*) "BCAST in chainbuild_cart"
682 c Broadcast the order to build the chain and compute internal coordinates
683 c to the slaves. The slaves receive the order in ERGASTULUM.
685 c write (iout,*) "CHAINBUILD_CART: DC before BCAST"
687 c write (iout,'(i3,3f10.5,5x,3f10.5)') i,(dc(j,i),j=1,3),
688 c & (dc(j,i+nres),j=1,3)
691 & call MPI_Bcast(7,1,MPI_INTEGER,king,FG_COMM,IERROR)
692 time_bcast7=time_bcast7+MPI_Wtime()-time00
694 call MPI_Bcast(dc(1,0),6*(nres+1),MPI_DOUBLE_PRECISION,
696 c write (iout,*) "CHAINBUILD_CART: DC after BCAST"
698 c write (iout,'(i3,3f10.5,5x,3f10.5)') i,(dc(j,i),j=1,3),
699 c & (dc(j,i+nres),j=1,3)
701 c write (iout,*) "End BCAST in chainbuild_cart"
703 time_bcast=time_bcast+MPI_Wtime()-time00
704 time_bcastc=time_bcastc+MPI_Wtime()-time01
712 c(j,i)=c(j,i-1)+dc(j,i-1)
717 c(j,i+nres)=c(j,i)+dc(j,i+nres)
720 c write (iout,*) "CHAINBUILD_CART"
722 call int_from_cart1(.false.)