include 'COMMON.DERIV'
include 'COMMON.IOUNITS'
include 'COMMON.LOCAL'
+ include 'COMMON.SCCOR'
double precision dcostheta(3,2,maxres),
& dcosphi(3,3,maxres),dsinphi(3,3,maxres),
& dcosalpha(3,3,maxres),dcosomega(3,3,maxres),
dtheta(j,2,i)=-1/sint*dcostheta(j,2,i)
enddo
enddo
+
+#if defined(MPI) && defined(PARINTDER)
+c We need dtheta(:,:,i-1) to compute dphi(:,:,i)
+ do i=max0(ithet_start-1,3),ithet_end
+#else
+ do i=3,nres
+#endif
+ if ((itype(i-1).ne.10).and.(itype(i-1).ne.21)) then
+ cost1=dcos(omicron(1,i))
+ sint1=sqrt(1-cost1*cost1)
+ cost2=dcos(omicron(2,i))
+ sint2=sqrt(1-cost2*cost2)
+ do j=1,3
+CC Calculate derivative over first omicron (Cai-2,Cai-1,SCi-1)
+ dcosomicron(j,1,1,i)=-(dc_norm(j,i-1+nres)+
+ & cost1*dc_norm(j,i-2))/
+ & vbld(i-1)
+ domicron(j,1,1,i)=-1/sint1*dcosomicron(j,1,1,i)
+ dcosomicron(j,1,2,i)=-(dc_norm(j,i-2)
+ & +cost1*(dc_norm(j,i-1+nres)))/
+ & vbld(i-1+nres)
+ domicron(j,1,2,i)=-1/sint1*dcosomicron(j,1,2,i)
+CC Calculate derivative over second omicron Sci-1,Cai-1 Cai
+CC Looks messy but better than if in loop
+ dcosomicron(j,2,1,i)=-(-dc_norm(j,i-1+nres)
+ & +cost2*dc_norm(j,i-1))/
+ & vbld(i)
+ domicron(j,2,1,i)=-1/sint2*dcosomicron(j,2,1,i)
+ dcosomicron(j,2,2,i)=-(dc_norm(j,i-1)
+ & +cost2*(-dc_norm(j,i-1+nres)))/
+ & vbld(i-1+nres)
+c write(iout,*) "vbld", i,itype(i),vbld(i-1+nres)
+ domicron(j,2,2,i)=-1/sint2*dcosomicron(j,2,2,i)
+ enddo
+ endif
+ enddo
+
+
c Derivatives of phi:
c If phi is 0 or 180 degrees, then the formulas
enddo
endif
enddo
+
+Calculate derivative of Tauangle
+#ifdef PARINTDER
+ do i=itau_start,itau_end
+#else
+ do i=3,nres
+#endif
+ if ((itype(i-2).eq.21).or.(itype(i-2).eq.10)) cycle
+cc dtauangle(j,intertyp,dervityp,residue number)
+cc INTERTYP=1 SC...Ca...Ca..Ca
+c the conventional case
+ sint=dsin(theta(i))
+ sint1=dsin(omicron(2,i-1))
+ sing=dsin(tauangle(1,i))
+ cost=dcos(theta(i))
+ cost1=dcos(omicron(2,i-1))
+ cosg=dcos(tauangle(1,i))
+ do j=1,3
+ dc_norm2(j,i-2+nres)=-dc_norm(j,i-2+nres)
+cc write(iout,*) dc_norm2(j,i-2+nres),"dcnorm"
+ enddo
+ scalp=scalar(dc_norm2(1,i-2+nres),dc_norm(1,i-1))
+ fac0=1.0d0/(sint1*sint)
+ fac1=cost*fac0
+ fac2=cost1*fac0
+ fac3=cosg*cost1/(sint1*sint1)
+ fac4=cosg*cost/(sint*sint)
+cc write(iout,*) "faki",fac0,fac1,fac2,fac3,fac4
+c Obtaining the gamma derivatives from sine derivative
+ if (tauangle(1,i).gt.-pi4.and.tauangle(1,i).le.pi4.or.
+ & tauangle(1,i).gt.pi34.and.tauangle(1,i).le.pi.or.
+ & tauangle(1,i).gt.-pi.and.tauangle(1,i).le.-pi34) then
+ call vecpr(dc_norm(1,i-1),dc_norm(1,i-2),vp1)
+ call vecpr(dc_norm2(1,i-2+nres),dc_norm(1,i-1),vp2)
+ call vecpr(dc_norm2(1,i-2+nres),dc_norm(1,i-2),vp3)
+ do j=1,3
+ ctgt=cost/sint
+ ctgt1=cost1/sint1
+ cosg_inv=1.0d0/cosg
+ dsintau(j,1,1,i)=-sing*ctgt1*domicron(j,2,2,i-1)
+ &-(fac0*vp1(j)+sing*(dc_norm2(j,i-2+nres)))
+ & *vbld_inv(i-2+nres)
+ dtauangle(j,1,1,i)=cosg_inv*dsintau(j,1,1,i)
+ dsintau(j,1,2,i)=
+ & -sing*(ctgt1*domicron(j,2,1,i-1)+ctgt*dtheta(j,1,i))
+ & -(fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1)
+c write(iout,*) "dsintau", dsintau(j,1,2,i)
+ dtauangle(j,1,2,i)=cosg_inv*dsintau(j,1,2,i)
+c Bug fixed 3/24/05 (AL)
+ dsintau(j,1,3,i)=-sing*ctgt*dtheta(j,2,i)
+ & +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i)
+c & +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i-1)
+ dtauangle(j,1,3,i)=cosg_inv*dsintau(j,1,3,i)
+ enddo
+c Obtaining the gamma derivatives from cosine derivative
+ else
+ do j=1,3
+ dcostau(j,1,1,i)=fac1*dcosomicron(j,2,2,i-1)+fac3*
+ & dcosomicron(j,2,2,i-1)-fac0*(dc_norm(j,i-1)-scalp*
+ & (dc_norm2(j,i-2+nres)))/vbld(i-2+nres)
+ dtauangle(j,1,1,i)=-1/sing*dcostau(j,1,1,i)
+ dcostau(j,1,2,i)=fac1*dcosomicron(j,2,1,i-1)+fac2*
+ & dcostheta(j,1,i)+fac3*dcosomicron(j,2,1,i-1)+fac4*
+ & dcostheta(j,1,i)
+ dtauangle(j,1,2,i)=-1/sing*dcostau(j,1,2,i)
+ dcostau(j,1,3,i)=fac2*dcostheta(j,2,i)+fac4*
+ & dcostheta(j,2,i)-fac0*(-dc_norm(j,i-2+nres)-scalp*
+ & dc_norm(j,i-1))/vbld(i)
+ dtauangle(j,1,3,i)=-1/sing*dcostau(j,1,3,i)
+c write (iout,*) "else",i
+ enddo
+ endif
+c do k=1,3
+c write(iout,*) "tu",i,k,(dtauangle(j,1,k,i),j=1,3)
+c enddo
+ enddo
+CC Second case Ca...Ca...Ca...SC
+#ifdef PARINTDER
+ do i=itau_start,itau_end
+#else
+ do i=4,nres
+#endif
+ if ((itype(i-1).eq.21).or.(itype(i-1).eq.10)) cycle
+c the conventional case
+ sint=dsin(omicron(1,i))
+ sint1=dsin(theta(i-1))
+ sing=dsin(tauangle(2,i))
+ cost=dcos(omicron(1,i))
+ cost1=dcos(theta(i-1))
+ cosg=dcos(tauangle(2,i))
+c do j=1,3
+c dc_norm2(j,i-1+nres)=-dc_norm(j,i-1+nres)
+c enddo
+ scalp=scalar(dc_norm(1,i-3),dc_norm(1,i-1+nres))
+ fac0=1.0d0/(sint1*sint)
+ fac1=cost*fac0
+ fac2=cost1*fac0
+ fac3=cosg*cost1/(sint1*sint1)
+ fac4=cosg*cost/(sint*sint)
+c Obtaining the gamma derivatives from sine derivative
+ if (tauangle(2,i).gt.-pi4.and.tauangle(2,i).le.pi4.or.
+ & tauangle(2,i).gt.pi34.and.tauangle(2,i).le.pi.or.
+ & tauangle(2,i).gt.-pi.and.tauangle(2,i).le.-pi34) then
+ call vecpr(dc_norm2(1,i-1+nres),dc_norm(1,i-2),vp1)
+ call vecpr(dc_norm(1,i-3),dc_norm(1,i-1+nres),vp2)
+ call vecpr(dc_norm(1,i-3),dc_norm(1,i-2),vp3)
+ do j=1,3
+ ctgt=cost/sint
+ ctgt1=cost1/sint1
+ cosg_inv=1.0d0/cosg
+ dsintau(j,2,1,i)=-sing*ctgt1*dtheta(j,1,i-1)
+ & +(fac0*vp1(j)-sing*dc_norm(j,i-3))*vbld_inv(i-2)
+c write(iout,*) i,j,dsintau(j,2,1,i),sing*ctgt1*dtheta(j,1,i-1),
+c &fac0*vp1(j),sing*dc_norm(j,i-3),vbld_inv(i-2),"dsintau(2,1)"
+ dtauangle(j,2,1,i)=cosg_inv*dsintau(j,2,1,i)
+ dsintau(j,2,2,i)=
+ & -sing*(ctgt1*dtheta(j,2,i-1)+ctgt*domicron(j,1,1,i))
+ & -(fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1)
+c write(iout,*) "sprawdzenie",i,j,sing*ctgt1*dtheta(j,2,i-1),
+c & sing*ctgt*domicron(j,1,2,i),
+c & (fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1)
+ dtauangle(j,2,2,i)=cosg_inv*dsintau(j,2,2,i)
+c Bug fixed 3/24/05 (AL)
+ dsintau(j,2,3,i)=-sing*ctgt*domicron(j,1,2,i)
+ & +(fac0*vp3(j)-sing*dc_norm(j,i-1+nres))*vbld_inv(i-1+nres)
+c & +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i-1)
+ dtauangle(j,2,3,i)=cosg_inv*dsintau(j,2,3,i)
+ enddo
+c Obtaining the gamma derivatives from cosine derivative
+ else
+ do j=1,3
+ dcostau(j,2,1,i)=fac1*dcostheta(j,1,i-1)+fac3*
+ & dcostheta(j,1,i-1)-fac0*(dc_norm(j,i-1+nres)-scalp*
+ & dc_norm(j,i-3))/vbld(i-2)
+ dtauangle(j,2,1,i)=-1/sing*dcostau(j,2,1,i)
+ dcostau(j,2,2,i)=fac1*dcostheta(j,2,i-1)+fac2*
+ & dcosomicron(j,1,1,i)+fac3*dcostheta(j,2,i-1)+fac4*
+ & dcosomicron(j,1,1,i)
+ dtauangle(j,2,2,i)=-1/sing*dcostau(j,2,2,i)
+ dcostau(j,2,3,i)=fac2*dcosomicron(j,1,2,i)+fac4*
+ & dcosomicron(j,1,2,i)-fac0*(dc_norm(j,i-3)-scalp*
+ & dc_norm(j,i-1+nres))/vbld(i-1+nres)
+ dtauangle(j,2,3,i)=-1/sing*dcostau(j,2,3,i)
+c write(iout,*) i,j,"else", dtauangle(j,2,3,i)
+ enddo
+ endif
+ enddo
+
+
+CCC third case SC...Ca...Ca...SC
+#ifdef PARINTDER
+
+ do i=itau_start,itau_end
+#else
+ do i=3,nres
+#endif
+c the conventional case
+ if ((itype(i-1).eq.21).or.(itype(i-1).eq.10).or.
+ &(itype(i-2).eq.21).or.(itype(i-2).eq.10)) cycle
+ sint=dsin(omicron(1,i))
+ sint1=dsin(omicron(2,i-1))
+ sing=dsin(tauangle(3,i))
+ cost=dcos(omicron(1,i))
+ cost1=dcos(omicron(2,i-1))
+ cosg=dcos(tauangle(3,i))
+ do j=1,3
+ dc_norm2(j,i-2+nres)=-dc_norm(j,i-2+nres)
+c dc_norm2(j,i-1+nres)=-dc_norm(j,i-1+nres)
+ enddo
+ scalp=scalar(dc_norm2(1,i-2+nres),dc_norm(1,i-1+nres))
+ fac0=1.0d0/(sint1*sint)
+ fac1=cost*fac0
+ fac2=cost1*fac0
+ fac3=cosg*cost1/(sint1*sint1)
+ fac4=cosg*cost/(sint*sint)
+c Obtaining the gamma derivatives from sine derivative
+ if (tauangle(3,i).gt.-pi4.and.tauangle(3,i).le.pi4.or.
+ & tauangle(3,i).gt.pi34.and.tauangle(3,i).le.pi.or.
+ & tauangle(3,i).gt.-pi.and.tauangle(3,i).le.-pi34) then
+ call vecpr(dc_norm(1,i-1+nres),dc_norm(1,i-2),vp1)
+ call vecpr(dc_norm2(1,i-2+nres),dc_norm(1,i-1+nres),vp2)
+ call vecpr(dc_norm2(1,i-2+nres),dc_norm(1,i-2),vp3)
+ do j=1,3
+ ctgt=cost/sint
+ ctgt1=cost1/sint1
+ cosg_inv=1.0d0/cosg
+ dsintau(j,3,1,i)=-sing*ctgt1*domicron(j,2,2,i-1)
+ & -(fac0*vp1(j)-sing*dc_norm(j,i-2+nres))
+ & *vbld_inv(i-2+nres)
+ dtauangle(j,3,1,i)=cosg_inv*dsintau(j,3,1,i)
+ dsintau(j,3,2,i)=
+ & -sing*(ctgt1*domicron(j,2,1,i-1)+ctgt*domicron(j,1,1,i))
+ & -(fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1)
+ dtauangle(j,3,2,i)=cosg_inv*dsintau(j,3,2,i)
+c Bug fixed 3/24/05 (AL)
+ dsintau(j,3,3,i)=-sing*ctgt*domicron(j,1,2,i)
+ & +(fac0*vp3(j)-sing*dc_norm(j,i-1+nres))
+ & *vbld_inv(i-1+nres)
+c & +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i-1)
+ dtauangle(j,3,3,i)=cosg_inv*dsintau(j,3,3,i)
+ enddo
+c Obtaining the gamma derivatives from cosine derivative
+ else
+ do j=1,3
+ dcostau(j,3,1,i)=fac1*dcosomicron(j,2,2,i-1)+fac3*
+ & dcosomicron(j,2,2,i-1)-fac0*(dc_norm(j,i-1+nres)-scalp*
+ & dc_norm2(j,i-2+nres))/vbld(i-2+nres)
+ dtauangle(j,3,1,i)=-1/sing*dcostau(j,3,1,i)
+ dcostau(j,3,2,i)=fac1*dcosomicron(j,2,1,i-1)+fac2*
+ & dcosomicron(j,1,1,i)+fac3*dcosomicron(j,2,1,i-1)+fac4*
+ & dcosomicron(j,1,1,i)
+ dtauangle(j,3,2,i)=-1/sing*dcostau(j,3,2,i)
+ dcostau(j,3,3,i)=fac2*dcosomicron(j,1,2,i)+fac4*
+ & dcosomicron(j,1,2,i)-fac0*(dc_norm2(j,i-2+nres)-scalp*
+ & dc_norm(j,i-1+nres))/vbld(i-1+nres)
+ dtauangle(j,3,3,i)=-1/sing*dcostau(j,3,3,i)
+c write(iout,*) "else",i
+ enddo
+ endif
+ enddo
#ifdef CRYST_SC
c Derivatives of side-chain angles alpha and omega
#if defined(MPI) && defined(PARINTDER)
#if defined(MPI) && defined(PARINTDER)
if (nfgtasks.gt.1) then
#ifdef DEBUG
-cd write (iout,*) "Gather dtheta"
+ write (iout,*) "Gather dtheta"
cd call flush(iout)
- write (iout,*) "dtheta before gather"
- do i=1,nres
- write (iout,'(i3,3(3f8.5,3x))') i,((dtheta(j,k,i),k=1,3),j=1,2)
- enddo
+c write (iout,*) "dtheta before gather"
+c do i=1,nres
+c write (iout,'(i3,3(3f8.5,3x))') i,((dtheta(j,k,i),k=1,3),j=1,2)
+c enddo
#endif
call MPI_Gatherv(dtheta(1,1,ithet_start),ithet_count(fg_rank),
& MPI_THET,dtheta(1,1,1),ithet_count(0),ithet_displ(0),MPI_THET,
projects / unres.git / blobdiff