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)
154 dc_norm2(j,i+nres)=-dc_norm(j,i+nres)
157 Calculate derivative of Tauangle
159 do i=itau_start,itau_end
163 if ((itype(i-2).eq.21).or.(itype(i-2).eq.10)) cycle
164 cc dtauangle(j,intertyp,dervityp,residue number)
165 cc INTERTYP=1 SC...Ca...Ca..Ca
166 c the conventional case
168 sint1=dsin(omicron(2,i-1))
169 sing=dsin(tauangle(1,i))
171 cost1=dcos(omicron(2,i-1))
172 cosg=dcos(tauangle(1,i))
174 C dc_norm2(j,i-2+nres)=-dc_norm(j,i-2+nres)
175 cc write(iout,*) dc_norm2(j,i-2+nres),"dcnorm"
177 scalp=scalar(dc_norm2(1,i-2+nres),dc_norm(1,i-1))
178 fac0=1.0d0/(sint1*sint)
181 fac3=cosg*cost1/(sint1*sint1)
182 fac4=cosg*cost/(sint*sint)
183 cc write(iout,*) "faki",fac0,fac1,fac2,fac3,fac4
184 c Obtaining the gamma derivatives from sine derivative
185 if (tauangle(1,i).gt.-pi4.and.tauangle(1,i).le.pi4.or.
186 & tauangle(1,i).gt.pi34.and.tauangle(1,i).le.pi.or.
187 & tauangle(1,i).gt.-pi.and.tauangle(1,i).le.-pi34) then
188 call vecpr(dc_norm(1,i-1),dc_norm(1,i-2),vp1)
189 call vecpr(dc_norm2(1,i-2+nres),dc_norm(1,i-1),vp2)
190 call vecpr(dc_norm2(1,i-2+nres),dc_norm(1,i-2),vp3)
195 dsintau(j,1,1,i)=-sing*ctgt1*domicron(j,2,2,i-1)
196 &-(fac0*vp1(j)+sing*(dc_norm2(j,i-2+nres)))
197 & *vbld_inv(i-2+nres)
198 dtauangle(j,1,1,i)=cosg_inv*dsintau(j,1,1,i)
200 & -sing*(ctgt1*domicron(j,2,1,i-1)+ctgt*dtheta(j,1,i))
201 & -(fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1)
202 c write(iout,*) "dsintau", dsintau(j,1,2,i)
203 dtauangle(j,1,2,i)=cosg_inv*dsintau(j,1,2,i)
204 c Bug fixed 3/24/05 (AL)
205 dsintau(j,1,3,i)=-sing*ctgt*dtheta(j,2,i)
206 & +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i)
207 c & +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i-1)
208 dtauangle(j,1,3,i)=cosg_inv*dsintau(j,1,3,i)
210 c Obtaining the gamma derivatives from cosine derivative
213 dcostau(j,1,1,i)=fac1*dcosomicron(j,2,2,i-1)+fac3*
214 & dcosomicron(j,2,2,i-1)-fac0*(dc_norm(j,i-1)-scalp*
215 & (dc_norm2(j,i-2+nres)))/vbld(i-2+nres)
216 dtauangle(j,1,1,i)=-1/sing*dcostau(j,1,1,i)
217 dcostau(j,1,2,i)=fac1*dcosomicron(j,2,1,i-1)+fac2*
218 & dcostheta(j,1,i)+fac3*dcosomicron(j,2,1,i-1)+fac4*
220 dtauangle(j,1,2,i)=-1/sing*dcostau(j,1,2,i)
221 dcostau(j,1,3,i)=fac2*dcostheta(j,2,i)+fac4*
222 & dcostheta(j,2,i)-fac0*(-dc_norm(j,i-2+nres)-scalp*
223 & dc_norm(j,i-1))/vbld(i)
224 dtauangle(j,1,3,i)=-1/sing*dcostau(j,1,3,i)
225 c write (iout,*) "else",i
229 c write(iout,*) "tu",i,k,(dtauangle(j,1,k,i),j=1,3)
232 CC Second case Ca...Ca...Ca...SC
234 do i=itau_start,itau_end
238 if ((itype(i-1).eq.21).or.(itype(i-1).eq.10)) cycle
239 c the conventional case
240 sint=dsin(omicron(1,i))
241 sint1=dsin(theta(i-1))
242 sing=dsin(tauangle(2,i))
243 cost=dcos(omicron(1,i))
244 cost1=dcos(theta(i-1))
245 cosg=dcos(tauangle(2,i))
247 c dc_norm2(j,i-1+nres)=-dc_norm(j,i-1+nres)
249 scalp=scalar(dc_norm(1,i-3),dc_norm(1,i-1+nres))
250 fac0=1.0d0/(sint1*sint)
253 fac3=cosg*cost1/(sint1*sint1)
254 fac4=cosg*cost/(sint*sint)
255 c Obtaining the gamma derivatives from sine derivative
256 if (tauangle(2,i).gt.-pi4.and.tauangle(2,i).le.pi4.or.
257 & tauangle(2,i).gt.pi34.and.tauangle(2,i).le.pi.or.
258 & tauangle(2,i).gt.-pi.and.tauangle(2,i).le.-pi34) then
259 call vecpr(dc_norm2(1,i-1+nres),dc_norm(1,i-2),vp1)
260 call vecpr(dc_norm(1,i-3),dc_norm(1,i-1+nres),vp2)
261 call vecpr(dc_norm(1,i-3),dc_norm(1,i-2),vp3)
266 dsintau(j,2,1,i)=-sing*ctgt1*dtheta(j,1,i-1)
267 & +(fac0*vp1(j)-sing*dc_norm(j,i-3))*vbld_inv(i-2)
268 c write(iout,*) i,j,dsintau(j,2,1,i),sing*ctgt1*dtheta(j,1,i-1),
269 c &fac0*vp1(j),sing*dc_norm(j,i-3),vbld_inv(i-2),"dsintau(2,1)"
270 dtauangle(j,2,1,i)=cosg_inv*dsintau(j,2,1,i)
272 & -sing*(ctgt1*dtheta(j,2,i-1)+ctgt*domicron(j,1,1,i))
273 & -(fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1)
274 c write(iout,*) "sprawdzenie",i,j,sing*ctgt1*dtheta(j,2,i-1),
275 c & sing*ctgt*domicron(j,1,2,i),
276 c & (fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1)
277 dtauangle(j,2,2,i)=cosg_inv*dsintau(j,2,2,i)
278 c Bug fixed 3/24/05 (AL)
279 dsintau(j,2,3,i)=-sing*ctgt*domicron(j,1,2,i)
280 & +(fac0*vp3(j)-sing*dc_norm(j,i-1+nres))*vbld_inv(i-1+nres)
281 c & +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i-1)
282 dtauangle(j,2,3,i)=cosg_inv*dsintau(j,2,3,i)
284 c Obtaining the gamma derivatives from cosine derivative
287 dcostau(j,2,1,i)=fac1*dcostheta(j,1,i-1)+fac3*
288 & dcostheta(j,1,i-1)-fac0*(dc_norm(j,i-1+nres)-scalp*
289 & dc_norm(j,i-3))/vbld(i-2)
290 dtauangle(j,2,1,i)=-1/sing*dcostau(j,2,1,i)
291 dcostau(j,2,2,i)=fac1*dcostheta(j,2,i-1)+fac2*
292 & dcosomicron(j,1,1,i)+fac3*dcostheta(j,2,i-1)+fac4*
293 & dcosomicron(j,1,1,i)
294 dtauangle(j,2,2,i)=-1/sing*dcostau(j,2,2,i)
295 dcostau(j,2,3,i)=fac2*dcosomicron(j,1,2,i)+fac4*
296 & dcosomicron(j,1,2,i)-fac0*(dc_norm(j,i-3)-scalp*
297 & dc_norm(j,i-1+nres))/vbld(i-1+nres)
298 dtauangle(j,2,3,i)=-1/sing*dcostau(j,2,3,i)
299 c write(iout,*) i,j,"else", dtauangle(j,2,3,i)
305 CCC third case SC...Ca...Ca...SC
308 do i=itau_start,itau_end
312 c the conventional case
313 if ((itype(i-1).eq.21).or.(itype(i-1).eq.10).or.
314 &(itype(i-2).eq.21).or.(itype(i-2).eq.10)) cycle
315 sint=dsin(omicron(1,i))
316 sint1=dsin(omicron(2,i-1))
317 sing=dsin(tauangle(3,i))
318 cost=dcos(omicron(1,i))
319 cost1=dcos(omicron(2,i-1))
320 cosg=dcos(tauangle(3,i))
322 C dc_norm2(j,i-2+nres)=-dc_norm(j,i-2+nres)
323 c dc_norm2(j,i-1+nres)=-dc_norm(j,i-1+nres)
325 scalp=scalar(dc_norm2(1,i-2+nres),dc_norm(1,i-1+nres))
326 fac0=1.0d0/(sint1*sint)
329 fac3=cosg*cost1/(sint1*sint1)
330 fac4=cosg*cost/(sint*sint)
331 c Obtaining the gamma derivatives from sine derivative
332 if (tauangle(3,i).gt.-pi4.and.tauangle(3,i).le.pi4.or.
333 & tauangle(3,i).gt.pi34.and.tauangle(3,i).le.pi.or.
334 & tauangle(3,i).gt.-pi.and.tauangle(3,i).le.-pi34) then
335 call vecpr(dc_norm(1,i-1+nres),dc_norm(1,i-2),vp1)
336 call vecpr(dc_norm2(1,i-2+nres),dc_norm(1,i-1+nres),vp2)
337 call vecpr(dc_norm2(1,i-2+nres),dc_norm(1,i-2),vp3)
342 dsintau(j,3,1,i)=-sing*ctgt1*domicron(j,2,2,i-1)
343 & -(fac0*vp1(j)-sing*dc_norm(j,i-2+nres))
344 & *vbld_inv(i-2+nres)
345 dtauangle(j,3,1,i)=cosg_inv*dsintau(j,3,1,i)
347 & -sing*(ctgt1*domicron(j,2,1,i-1)+ctgt*domicron(j,1,1,i))
348 & -(fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1)
349 dtauangle(j,3,2,i)=cosg_inv*dsintau(j,3,2,i)
350 c Bug fixed 3/24/05 (AL)
351 dsintau(j,3,3,i)=-sing*ctgt*domicron(j,1,2,i)
352 & +(fac0*vp3(j)-sing*dc_norm(j,i-1+nres))
353 & *vbld_inv(i-1+nres)
354 c & +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i-1)
355 dtauangle(j,3,3,i)=cosg_inv*dsintau(j,3,3,i)
357 c Obtaining the gamma derivatives from cosine derivative
360 dcostau(j,3,1,i)=fac1*dcosomicron(j,2,2,i-1)+fac3*
361 & dcosomicron(j,2,2,i-1)-fac0*(dc_norm(j,i-1+nres)-scalp*
362 & dc_norm2(j,i-2+nres))/vbld(i-2+nres)
363 dtauangle(j,3,1,i)=-1/sing*dcostau(j,3,1,i)
364 dcostau(j,3,2,i)=fac1*dcosomicron(j,2,1,i-1)+fac2*
365 & dcosomicron(j,1,1,i)+fac3*dcosomicron(j,2,1,i-1)+fac4*
366 & dcosomicron(j,1,1,i)
367 dtauangle(j,3,2,i)=-1/sing*dcostau(j,3,2,i)
368 dcostau(j,3,3,i)=fac2*dcosomicron(j,1,2,i)+fac4*
369 & dcosomicron(j,1,2,i)-fac0*(dc_norm2(j,i-2+nres)-scalp*
370 & dc_norm(j,i-1+nres))/vbld(i-1+nres)
371 dtauangle(j,3,3,i)=-1/sing*dcostau(j,3,3,i)
372 c write(iout,*) "else",i
377 c Derivatives of side-chain angles alpha and omega
378 #if defined(MPI) && defined(PARINTDER)
379 do i=ibond_start,ibond_end
383 if(itype(i).ne.10) then
384 fac5=1.0d0/dsqrt(2*(1+dcos(theta(i+1))))
388 fac9=fac5/vbld(i+nres)
389 scala1=scalar(dc_norm(1,i-1),dc_norm(1,i+nres))
390 scala2=scalar(dc_norm(1,i),dc_norm(1,i+nres))
391 cosa=dsqrt(0.5d0/(1.0d0+dcos(theta(i+1))))*(
392 & scalar(dC_norm(1,i),dC_norm(1,i+nres))
393 & -scalar(dC_norm(1,i-1),dC_norm(1,i+nres)))
394 sina=sqrt(1-cosa*cosa)
397 dcosalpha(j,1,i)=fac6*(scala1*dc_norm(j,i-1)-
398 & dc_norm(j,i+nres))-cosa*fac7*dcostheta(j,1,i+1)
399 dalpha(j,1,i)=-1/sina*dcosalpha(j,1,i)
400 dcosalpha(j,2,i)=fac8*(dc_norm(j,i+nres)-
401 & scala2*dc_norm(j,i))-cosa*fac7*dcostheta(j,2,i+1)
402 dalpha(j,2,i)=-1/sina*dcosalpha(j,2,i)
403 dcosalpha(j,3,i)=(fac9*(dc_norm(j,i)-
404 & dc_norm(j,i-1))-(cosa*dc_norm(j,i+nres))/
406 dalpha(j,3,i)=-1/sina*dcosalpha(j,3,i)
408 c obtaining the derivatives of omega from sines
409 if(omeg(i).gt.-pi4.and.omeg(i).le.pi4.or.
410 & omeg(i).gt.pi34.and.omeg(i).le.pi.or.
411 & omeg(i).gt.-pi.and.omeg(i).le.-pi34) then
412 fac15=dcos(theta(i+1))/(dsin(theta(i+1))*
414 fac16=dcos(alph(i))/(dsin(alph(i))*dsin(alph(i)))
415 fac17=1.0d0/(dsin(theta(i+1))*dsin(alph(i)))
416 call vecpr(dc_norm(1,i+nres),dc_norm(1,i),vo1)
417 call vecpr(dc_norm(1,i+nres),dc_norm(1,i-1),vo2)
418 call vecpr(dc_norm(1,i),dc_norm(1,i-1),vo3)
419 coso_inv=1.0d0/dcos(omeg(i))
421 dsinomega(j,1,i)=sino*(fac15*dcostheta(j,1,i+1)
422 & +fac16*dcosalpha(j,1,i))-fac17/vbld(i)*vo1(j)-(
423 & sino*dc_norm(j,i-1))/vbld(i)
424 domega(j,1,i)=coso_inv*dsinomega(j,1,i)
425 dsinomega(j,2,i)=sino*(fac15*dcostheta(j,2,i+1)
426 & +fac16*dcosalpha(j,2,i))+fac17/vbld(i+1)*vo2(j)
427 & -sino*dc_norm(j,i)/vbld(i+1)
428 domega(j,2,i)=coso_inv*dsinomega(j,2,i)
429 dsinomega(j,3,i)=sino*fac16*dcosalpha(j,3,i)-
430 & fac17/vbld(i+nres)*vo3(j)-sino*dc_norm(j,i+nres)/
432 domega(j,3,i)=coso_inv*dsinomega(j,3,i)
435 c obtaining the derivatives of omega from cosines
436 fac10=sqrt(0.5d0*(1-dcos(theta(i+1))))
437 fac11=sqrt(0.5d0*(1+dcos(theta(i+1))))
442 dcosomega(j,1,i)=(-(0.25d0*cosa/fac11*
443 & dcostheta(j,1,i+1)+fac11*dcosalpha(j,1,i))*fac12+
444 & (0.25d0/fac10*sina*dcostheta(j,1,i+1)+cosa/sina*
445 & fac10*dcosalpha(j,1,i))*(scala2-fac11*cosa))/fac13
446 domega(j,1,i)=-1/sino*dcosomega(j,1,i)
447 dcosomega(j,2,i)=(((dc_norm(j,i+nres)-scala2*
448 & dc_norm(j,i))/vbld(i+1)-0.25d0*cosa/fac11*
449 & dcostheta(j,2,i+1)-fac11*dcosalpha(j,2,i))*fac12+
450 & (scala2-fac11*cosa)*(0.25d0*sina/fac10*
451 & dcostheta(j,2,i+1)+fac10*cosa/sina*dcosalpha(j,2,i)
453 domega(j,2,i)=-1/sino*dcosomega(j,2,i)
454 dcosomega(j,3,i)=1/fac10*((1/vbld(i+nres)*(dc_norm(j,i)-
455 & scala2*dc_norm(j,i+nres))-fac11*dcosalpha(j,3,i))*sina+
456 & (scala2-fac11*cosa)*(cosa/sina*dcosalpha(j,3,i)))/fac14
457 domega(j,3,i)=-1/sino*dcosomega(j,3,i)
463 #if defined(MPI) && defined(PARINTDER)
464 if (nfgtasks.gt.1) then
466 write (iout,*) "Gather dtheta"
468 c write (iout,*) "dtheta before gather"
470 c write (iout,'(i3,3(3f8.5,3x))') i,((dtheta(j,k,i),k=1,3),j=1,2)
473 call MPI_Gatherv(dtheta(1,1,ithet_start),ithet_count(fg_rank),
474 & MPI_THET,dtheta(1,1,1),ithet_count(0),ithet_displ(0),MPI_THET,
475 & king,FG_COMM,IERROR)
477 cd write (iout,*) "Gather dphi"
479 write (iout,*) "dphi before gather"
481 write (iout,'(i3,3(3f8.5,3x))') i,((dphi(j,k,i),k=1,3),j=1,3)
484 call MPI_Gatherv(dphi(1,1,iphi1_start),iphi1_count(fg_rank),
485 & MPI_GAM,dphi(1,1,1),iphi1_count(0),iphi1_displ(0),MPI_GAM,
486 & king,FG_COMM,IERROR)
487 cd write (iout,*) "Gather dalpha"
490 call MPI_Gatherv(dalpha(1,1,ibond_start),ibond_count(fg_rank),
491 & MPI_GAM,dalpha(1,1,1),ibond_count(0),ibond_displ(0),MPI_GAM,
492 & king,FG_COMM,IERROR)
493 cd write (iout,*) "Gather domega"
495 call MPI_Gatherv(domega(1,1,ibond_start),ibond_count(fg_rank),
496 & MPI_GAM,domega(1,1,1),ibond_count(0),ibond_displ(0),MPI_GAM,
497 & king,FG_COMM,IERROR)
502 write (iout,*) "dtheta after gather"
504 write (iout,'(i3,3(3f8.5,3x))') i,((dtheta(j,k,i),j=1,3),j=1,2)
506 write (iout,*) "dphi after gather"
508 write (iout,'(i3,3(3f8.5,3x))') i,((dphi(j,k,i),j=1,3),k=1,3)
514 subroutine checkintcartgrad
515 implicit real*8 (a-h,o-z)
520 include 'COMMON.CHAIN'
523 include 'COMMON.INTERACT'
524 include 'COMMON.DERIV'
525 include 'COMMON.IOUNITS'
526 include 'COMMON.SETUP'
527 double precision dthetanum(3,2,maxres),dphinum(3,3,maxres)
528 & ,dalphanum(3,3,maxres), domeganum(3,3,maxres)
529 double precision theta_s(maxres),phi_s(maxres),alph_s(maxres),
530 & omeg_s(maxres),dc_norm_s(3)
531 double precision aincr /1.0d-5/
539 c Check theta gradient
541 & "Analytical (upper) and numerical (lower) gradient of theta"
548 call int_from_cart1(.false.)
549 dthetanum(j,1,i)=(theta(i)-theta_s(i))/aincr
552 dc(j,i-1)=dc(j,i-1)+aincr
554 dthetanum(j,2,i)=(theta(i)-theta_s(i))/aincr
557 write (iout,'(i5,3f10.5,5x,3f10.5)') i,(dtheta(j,1,i),j=1,3),
558 & (dtheta(j,2,i),j=1,3)
559 write (iout,'(5x,3f10.5,5x,3f10.5)') (dthetanum(j,1,i),j=1,3),
560 & (dthetanum(j,2,i),j=1,3)
561 write (iout,'(5x,3f10.5,5x,3f10.5)')
562 & (dthetanum(j,1,i)/dtheta(j,1,i),j=1,3),
563 & (dthetanum(j,2,i)/dtheta(j,2,i),j=1,3)
566 c Check gamma gradient
568 & "Analytical (upper) and numerical (lower) gradient of gamma"
574 dphinum(j,1,i)=(phi(i)-phi_s(i))/aincr
579 dphinum(j,2,i)=(phi(i)-phi_s(i))/aincr
582 dc(j,i-1)=dc(j,i-1)+aincr
584 dphinum(j,3,i)=(phi(i)-phi_s(i))/aincr
587 write (iout,'(i5,3(3f10.5,5x))') i,(dphi(j,1,i),j=1,3),
588 & (dphi(j,2,i),j=1,3),(dphi(j,3,i),j=1,3)
589 write (iout,'(5x,3(3f10.5,5x))') (dphinum(j,1,i),j=1,3),
590 & (dphinum(j,2,i),j=1,3),(dphinum(j,3,i),j=1,3)
591 write (iout,'(5x,3(3f10.5,5x))')
592 & (dphinum(j,1,i)/dphi(j,1,i),j=1,3),
593 & (dphinum(j,2,i)/dphi(j,2,i),j=1,3),
594 & (dphinum(j,3,i)/dphi(j,3,i),j=1,3)
597 c Check alpha gradient
599 & "Analytical (upper) and numerical (lower) gradient of alpha"
601 if(itype(i).ne.10) then
606 dalphanum(j,1,i)=(alph(i)-alph_s(i))
612 dalphanum(j,2,i)=(alph(i)-alph_s(i))
616 dc(j,i+nres)=dc(j,i+nres)+aincr
618 dalphanum(j,3,i)=(alph(i)-alph_s(i))
623 write (iout,'(i5,3(3f10.5,5x))') i,(dalpha(j,1,i),j=1,3),
624 & (dalpha(j,2,i),j=1,3),(dalpha(j,3,i),j=1,3)
625 write (iout,'(5x,3(3f10.5,5x))') (dalphanum(j,1,i),j=1,3),
626 & (dalphanum(j,2,i),j=1,3),(dalphanum(j,3,i),j=1,3)
627 write (iout,'(5x,3(3f10.5,5x))')
628 & (dalphanum(j,1,i)/dalpha(j,1,i),j=1,3),
629 & (dalphanum(j,2,i)/dalpha(j,2,i),j=1,3),
630 & (dalphanum(j,3,i)/dalpha(j,3,i),j=1,3)
633 c Check omega gradient
635 & "Analytical (upper) and numerical (lower) gradient of omega"
637 if(itype(i).ne.10) then
642 domeganum(j,1,i)=(omeg(i)-omeg_s(i))
648 domeganum(j,2,i)=(omeg(i)-omeg_s(i))
652 dc(j,i+nres)=dc(j,i+nres)+aincr
654 domeganum(j,3,i)=(omeg(i)-omeg_s(i))
659 write (iout,'(i5,3(3f10.5,5x))') i,(domega(j,1,i),j=1,3),
660 & (domega(j,2,i),j=1,3),(domega(j,3,i),j=1,3)
661 write (iout,'(5x,3(3f10.5,5x))') (domeganum(j,1,i),j=1,3),
662 & (domeganum(j,2,i),j=1,3),(domeganum(j,3,i),j=1,3)
663 write (iout,'(5x,3(3f10.5,5x))')
664 & (domeganum(j,1,i)/domega(j,1,i),j=1,3),
665 & (domeganum(j,2,i)/domega(j,2,i),j=1,3),
666 & (domeganum(j,3,i)/domega(j,3,i),j=1,3)
672 subroutine chainbuild_cart
673 implicit real*8 (a-h,o-z)
678 include 'COMMON.SETUP'
679 include 'COMMON.CHAIN'
680 include 'COMMON.LOCAL'
681 include 'COMMON.TIME1'
682 include 'COMMON.IOUNITS'
685 if (nfgtasks.gt.1) then
686 c write (iout,*) "BCAST in chainbuild_cart"
688 c Broadcast the order to build the chain and compute internal coordinates
689 c to the slaves. The slaves receive the order in ERGASTULUM.
691 c write (iout,*) "CHAINBUILD_CART: DC before BCAST"
693 c write (iout,'(i3,3f10.5,5x,3f10.5)') i,(dc(j,i),j=1,3),
694 c & (dc(j,i+nres),j=1,3)
697 & call MPI_Bcast(7,1,MPI_INTEGER,king,FG_COMM,IERROR)
698 time_bcast7=time_bcast7+MPI_Wtime()-time00
700 call MPI_Bcast(dc(1,0),6*(nres+1),MPI_DOUBLE_PRECISION,
702 c write (iout,*) "CHAINBUILD_CART: DC after BCAST"
704 c write (iout,'(i3,3f10.5,5x,3f10.5)') i,(dc(j,i),j=1,3),
705 c & (dc(j,i+nres),j=1,3)
707 c write (iout,*) "End BCAST in chainbuild_cart"
709 time_bcast=time_bcast+MPI_Wtime()-time00
710 time_bcastc=time_bcastc+MPI_Wtime()-time01
718 c(j,i)=c(j,i-1)+dc(j,i-1)
723 c(j,i+nres)=c(j,i)+dc(j,i+nres)
726 c write (iout,*) "CHAINBUILD_CART"
728 call int_from_cart1(.false.)