+++ /dev/null
- subroutine intcartderiv
- implicit real*8 (a-h,o-z)
- include 'DIMENSIONS'
-#ifdef MPI
- include 'mpif.h'
-#endif
- include 'COMMON.SETUP'
- include 'COMMON.CHAIN'
- include 'COMMON.VAR'
- include 'COMMON.GEO'
- include 'COMMON.INTERACT'
- include 'COMMON.DERIV'
- include 'COMMON.IOUNITS'
- include 'COMMON.LOCAL'
- double precision dcostheta(3,2,maxres),
- & dcosphi(3,3,maxres),dsinphi(3,3,maxres),
- & dcosalpha(3,3,maxres),dcosomega(3,3,maxres),
- & dsinomega(3,3,maxres),vo1(3),vo2(3),vo3(3),
- & dummy(3),vp1(3),vp2(3),vp3(3),vpp1(3),n(3)
-
-#if defined(MPI) && defined(PARINTDER)
- if (nfgtasks.gt.1 .and. me.eq.king)
- & call MPI_Bcast(8,1,MPI_INTEGER,king,FG_COMM,IERROR)
-#endif
- pi4 = 0.5d0*pipol
- pi34 = 3*pi4
-
-c write (iout,*) "iphi1_start",iphi1_start," iphi1_end",iphi1_end
-c Derivatives of theta's
-#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
- cost=dcos(theta(i))
- sint=sqrt(1-cost*cost)
- do j=1,3
- dcostheta(j,1,i)=-(dc_norm(j,i-1)+cost*dc_norm(j,i-2))/
- & vbld(i-1)
- dtheta(j,1,i)=-1/sint*dcostheta(j,1,i)
- dcostheta(j,2,i)=-(dc_norm(j,i-2)+cost*dc_norm(j,i-1))/
- & vbld(i)
- dtheta(j,2,i)=-1/sint*dcostheta(j,2,i)
- enddo
- enddo
-
-c Derivatives of phi:
-c If phi is 0 or 180 degrees, then the formulas
-c have to be derived by power series expansion of the
-c conventional formulas around 0 and 180.
-#ifdef PARINTDER
- do i=iphi1_start,iphi1_end
-#else
- do i=4,nres
-#endif
-c the conventional case
- sint=dsin(theta(i))
- sint1=dsin(theta(i-1))
- sing=dsin(phi(i))
- cost=dcos(theta(i))
- cost1=dcos(theta(i-1))
- cosg=dcos(phi(i))
- scalp=scalar(dc_norm(1,i-3),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)
-c Obtaining the gamma derivatives from sine derivative
- if (phi(i).gt.-pi4.and.phi(i).le.pi4.or.
- & phi(i).gt.pi34.and.phi(i).le.pi.or.
- & phi(i).gt.-pi.and.phi(i).le.-pi34) then
- call vecpr(dc_norm(1,i-1),dc_norm(1,i-2),vp1)
- call vecpr(dc_norm(1,i-3),dc_norm(1,i-1),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
- dsinphi(j,1,i)=-sing*ctgt1*dtheta(j,1,i-1)
- & -(fac0*vp1(j)+sing*dc_norm(j,i-3))*vbld_inv(i-2)
- dphi(j,1,i)=cosg_inv*dsinphi(j,1,i)
- dsinphi(j,2,i)=
- & -sing*(ctgt1*dtheta(j,2,i-1)+ctgt*dtheta(j,1,i))
- & -(fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1)
- dphi(j,2,i)=cosg_inv*dsinphi(j,2,i)
-c Bug fixed 3/24/05 (AL)
- dsinphi(j,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)
- dphi(j,3,i)=cosg_inv*dsinphi(j,3,i)
- enddo
-c Obtaining the gamma derivatives from cosine derivative
- else
- do j=1,3
- dcosphi(j,1,i)=fac1*dcostheta(j,1,i-1)+fac3*
- & dcostheta(j,1,i-1)-fac0*(dc_norm(j,i-1)-scalp*
- & dc_norm(j,i-3))/vbld(i-2)
- dphi(j,1,i)=-1/sing*dcosphi(j,1,i)
- dcosphi(j,2,i)=fac1*dcostheta(j,2,i-1)+fac2*
- & dcostheta(j,1,i)+fac3*dcostheta(j,2,i-1)+fac4*
- & dcostheta(j,1,i)
- dphi(j,2,i)=-1/sing*dcosphi(j,2,i)
- dcosphi(j,3,i)=fac2*dcostheta(j,2,i)+fac4*
- & dcostheta(j,2,i)-fac0*(dc_norm(j,i-3)-scalp*
- & dc_norm(j,i-1))/vbld(i)
- dphi(j,3,i)=-1/sing*dcosphi(j,3,i)
- enddo
- endif
- enddo
-#ifdef CRYST_SC
-c Derivatives of side-chain angles alpha and omega
-#if defined(MPI) && defined(PARINTDER)
- do i=ibond_start,ibond_end
-#else
- do i=2,nres-1
-#endif
- if(itype(i).ne.10) then
- fac5=1.0d0/dsqrt(2*(1+dcos(theta(i+1))))
- fac6=fac5/vbld(i)
- fac7=fac5*fac5
- fac8=fac5/vbld(i+1)
- fac9=fac5/vbld(i+nres)
- scala1=scalar(dc_norm(1,i-1),dc_norm(1,i+nres))
- scala2=scalar(dc_norm(1,i),dc_norm(1,i+nres))
- cosa=dsqrt(0.5d0/(1.0d0+dcos(theta(i+1))))*(
- & scalar(dC_norm(1,i),dC_norm(1,i+nres))
- & -scalar(dC_norm(1,i-1),dC_norm(1,i+nres)))
- sina=sqrt(1-cosa*cosa)
- sino=dsin(omeg(i))
- do j=1,3
- dcosalpha(j,1,i)=fac6*(scala1*dc_norm(j,i-1)-
- & dc_norm(j,i+nres))-cosa*fac7*dcostheta(j,1,i+1)
- dalpha(j,1,i)=-1/sina*dcosalpha(j,1,i)
- dcosalpha(j,2,i)=fac8*(dc_norm(j,i+nres)-
- & scala2*dc_norm(j,i))-cosa*fac7*dcostheta(j,2,i+1)
- dalpha(j,2,i)=-1/sina*dcosalpha(j,2,i)
- dcosalpha(j,3,i)=(fac9*(dc_norm(j,i)-
- & dc_norm(j,i-1))-(cosa*dc_norm(j,i+nres))/
- & vbld(i+nres))
- dalpha(j,3,i)=-1/sina*dcosalpha(j,3,i)
- enddo
-c obtaining the derivatives of omega from sines
- if(omeg(i).gt.-pi4.and.omeg(i).le.pi4.or.
- & omeg(i).gt.pi34.and.omeg(i).le.pi.or.
- & omeg(i).gt.-pi.and.omeg(i).le.-pi34) then
- fac15=dcos(theta(i+1))/(dsin(theta(i+1))*
- & dsin(theta(i+1)))
- fac16=dcos(alph(i))/(dsin(alph(i))*dsin(alph(i)))
- fac17=1.0d0/(dsin(theta(i+1))*dsin(alph(i)))
- call vecpr(dc_norm(1,i+nres),dc_norm(1,i),vo1)
- call vecpr(dc_norm(1,i+nres),dc_norm(1,i-1),vo2)
- call vecpr(dc_norm(1,i),dc_norm(1,i-1),vo3)
- coso_inv=1.0d0/dcos(omeg(i))
- do j=1,3
- dsinomega(j,1,i)=sino*(fac15*dcostheta(j,1,i+1)
- & +fac16*dcosalpha(j,1,i))-fac17/vbld(i)*vo1(j)-(
- & sino*dc_norm(j,i-1))/vbld(i)
- domega(j,1,i)=coso_inv*dsinomega(j,1,i)
- dsinomega(j,2,i)=sino*(fac15*dcostheta(j,2,i+1)
- & +fac16*dcosalpha(j,2,i))+fac17/vbld(i+1)*vo2(j)
- & -sino*dc_norm(j,i)/vbld(i+1)
- domega(j,2,i)=coso_inv*dsinomega(j,2,i)
- dsinomega(j,3,i)=sino*fac16*dcosalpha(j,3,i)-
- & fac17/vbld(i+nres)*vo3(j)-sino*dc_norm(j,i+nres)/
- & vbld(i+nres)
- domega(j,3,i)=coso_inv*dsinomega(j,3,i)
- enddo
- else
-c obtaining the derivatives of omega from cosines
- fac10=sqrt(0.5d0*(1-dcos(theta(i+1))))
- fac11=sqrt(0.5d0*(1+dcos(theta(i+1))))
- fac12=fac10*sina
- fac13=fac12*fac12
- fac14=sina*sina
- do j=1,3
- dcosomega(j,1,i)=(-(0.25d0*cosa/fac11*
- & dcostheta(j,1,i+1)+fac11*dcosalpha(j,1,i))*fac12+
- & (0.25d0/fac10*sina*dcostheta(j,1,i+1)+cosa/sina*
- & fac10*dcosalpha(j,1,i))*(scala2-fac11*cosa))/fac13
- domega(j,1,i)=-1/sino*dcosomega(j,1,i)
- dcosomega(j,2,i)=(((dc_norm(j,i+nres)-scala2*
- & dc_norm(j,i))/vbld(i+1)-0.25d0*cosa/fac11*
- & dcostheta(j,2,i+1)-fac11*dcosalpha(j,2,i))*fac12+
- & (scala2-fac11*cosa)*(0.25d0*sina/fac10*
- & dcostheta(j,2,i+1)+fac10*cosa/sina*dcosalpha(j,2,i)
- & ))/fac13
- domega(j,2,i)=-1/sino*dcosomega(j,2,i)
- dcosomega(j,3,i)=1/fac10*((1/vbld(i+nres)*(dc_norm(j,i)-
- & scala2*dc_norm(j,i+nres))-fac11*dcosalpha(j,3,i))*sina+
- & (scala2-fac11*cosa)*(cosa/sina*dcosalpha(j,3,i)))/fac14
- domega(j,3,i)=-1/sino*dcosomega(j,3,i)
- enddo
- endif
- endif
- enddo
-#endif
-#if defined(MPI) && defined(PARINTDER)
- if (nfgtasks.gt.1) then
-#ifdef DEBUG
-cd 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
-#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,
- & king,FG_COMM,IERROR)
-#ifdef DEBUG
-cd write (iout,*) "Gather dphi"
-cd call flush(iout)
- write (iout,*) "dphi before gather"
- do i=1,nres
- write (iout,'(i3,3(3f8.5,3x))') i,((dphi(j,k,i),k=1,3),j=1,3)
- enddo
-#endif
- call MPI_Gatherv(dphi(1,1,iphi1_start),iphi1_count(fg_rank),
- & MPI_GAM,dphi(1,1,1),iphi1_count(0),iphi1_displ(0),MPI_GAM,
- & king,FG_COMM,IERROR)
-cd write (iout,*) "Gather dalpha"
-cd call flush(iout)
-#ifdef CRYST_SC
- call MPI_Gatherv(dalpha(1,1,ibond_start),ibond_count(fg_rank),
- & MPI_GAM,dalpha(1,1,1),ibond_count(0),ibond_displ(0),MPI_GAM,
- & king,FG_COMM,IERROR)
-cd write (iout,*) "Gather domega"
-cd call flush(iout)
- call MPI_Gatherv(domega(1,1,ibond_start),ibond_count(fg_rank),
- & MPI_GAM,domega(1,1,1),ibond_count(0),ibond_displ(0),MPI_GAM,
- & king,FG_COMM,IERROR)
-#endif
- endif
-#endif
-#ifdef DEBUG
- write (iout,*) "dtheta after gather"
- do i=1,nres
- write (iout,'(i3,3(3f8.5,3x))') i,((dtheta(j,k,i),j=1,3),j=1,2)
- enddo
- write (iout,*) "dphi after gather"
- do i=1,nres
- write (iout,'(i3,3(3f8.5,3x))') i,((dphi(j,k,i),j=1,3),k=1,3)
- enddo
-#endif
- return
- end
-
- subroutine checkintcartgrad
- implicit real*8 (a-h,o-z)
- include 'DIMENSIONS'
-#ifdef MPI
- include 'mpif.h'
-#endif
- include 'COMMON.CHAIN'
- include 'COMMON.VAR'
- include 'COMMON.GEO'
- include 'COMMON.INTERACT'
- include 'COMMON.DERIV'
- include 'COMMON.IOUNITS'
- include 'COMMON.SETUP'
- double precision dthetanum(3,2,maxres),dphinum(3,3,maxres)
- & ,dalphanum(3,3,maxres), domeganum(3,3,maxres)
- double precision theta_s(maxres),phi_s(maxres),alph_s(maxres),
- & omeg_s(maxres),dc_norm_s(3)
- double precision aincr /1.0d-5/
-
- do i=1,nres
- phi_s(i)=phi(i)
- theta_s(i)=theta(i)
- alph_s(i)=alph(i)
- omeg_s(i)=omeg(i)
- enddo
-c Check theta gradient
- write (iout,*)
- & "Analytical (upper) and numerical (lower) gradient of theta"
- write (iout,*)
- do i=3,nres
- do j=1,3
- dcji=dc(j,i-2)
- dc(j,i-2)=dcji+aincr
- call chainbuild_cart
- call int_from_cart1(.false.)
- dthetanum(j,1,i)=(theta(i)-theta_s(i))/aincr
- dc(j,i-2)=dcji
- dcji=dc(j,i-1)
- dc(j,i-1)=dc(j,i-1)+aincr
- call chainbuild_cart
- dthetanum(j,2,i)=(theta(i)-theta_s(i))/aincr
- dc(j,i-1)=dcji
- enddo
- write (iout,'(i5,3f10.5,5x,3f10.5)') i,(dtheta(j,1,i),j=1,3),
- & (dtheta(j,2,i),j=1,3)
- write (iout,'(5x,3f10.5,5x,3f10.5)') (dthetanum(j,1,i),j=1,3),
- & (dthetanum(j,2,i),j=1,3)
- write (iout,'(5x,3f10.5,5x,3f10.5)')
- & (dthetanum(j,1,i)/dtheta(j,1,i),j=1,3),
- & (dthetanum(j,2,i)/dtheta(j,2,i),j=1,3)
- write (iout,*)
- enddo
-c Check gamma gradient
- write (iout,*)
- & "Analytical (upper) and numerical (lower) gradient of gamma"
- do i=4,nres
- do j=1,3
- dcji=dc(j,i-3)
- dc(j,i-3)=dcji+aincr
- call chainbuild_cart
- dphinum(j,1,i)=(phi(i)-phi_s(i))/aincr
- dc(j,i-3)=dcji
- dcji=dc(j,i-2)
- dc(j,i-2)=dcji+aincr
- call chainbuild_cart
- dphinum(j,2,i)=(phi(i)-phi_s(i))/aincr
- dc(j,i-2)=dcji
- dcji=dc(j,i-1)
- dc(j,i-1)=dc(j,i-1)+aincr
- call chainbuild_cart
- dphinum(j,3,i)=(phi(i)-phi_s(i))/aincr
- dc(j,i-1)=dcji
- enddo
- write (iout,'(i5,3(3f10.5,5x))') i,(dphi(j,1,i),j=1,3),
- & (dphi(j,2,i),j=1,3),(dphi(j,3,i),j=1,3)
- write (iout,'(5x,3(3f10.5,5x))') (dphinum(j,1,i),j=1,3),
- & (dphinum(j,2,i),j=1,3),(dphinum(j,3,i),j=1,3)
- write (iout,'(5x,3(3f10.5,5x))')
- & (dphinum(j,1,i)/dphi(j,1,i),j=1,3),
- & (dphinum(j,2,i)/dphi(j,2,i),j=1,3),
- & (dphinum(j,3,i)/dphi(j,3,i),j=1,3)
- write (iout,*)
- enddo
-c Check alpha gradient
- write (iout,*)
- & "Analytical (upper) and numerical (lower) gradient of alpha"
- do i=2,nres-1
- if(itype(i).ne.10) then
- do j=1,3
- dcji=dc(j,i-1)
- dc(j,i-1)=dcji+aincr
- call chainbuild_cart
- dalphanum(j,1,i)=(alph(i)-alph_s(i))
- & /aincr
- dc(j,i-1)=dcji
- dcji=dc(j,i)
- dc(j,i)=dcji+aincr
- call chainbuild_cart
- dalphanum(j,2,i)=(alph(i)-alph_s(i))
- & /aincr
- dc(j,i)=dcji
- dcji=dc(j,i+nres)
- dc(j,i+nres)=dc(j,i+nres)+aincr
- call chainbuild_cart
- dalphanum(j,3,i)=(alph(i)-alph_s(i))
- & /aincr
- dc(j,i+nres)=dcji
- enddo
- endif
- write (iout,'(i5,3(3f10.5,5x))') i,(dalpha(j,1,i),j=1,3),
- & (dalpha(j,2,i),j=1,3),(dalpha(j,3,i),j=1,3)
- write (iout,'(5x,3(3f10.5,5x))') (dalphanum(j,1,i),j=1,3),
- & (dalphanum(j,2,i),j=1,3),(dalphanum(j,3,i),j=1,3)
- write (iout,'(5x,3(3f10.5,5x))')
- & (dalphanum(j,1,i)/dalpha(j,1,i),j=1,3),
- & (dalphanum(j,2,i)/dalpha(j,2,i),j=1,3),
- & (dalphanum(j,3,i)/dalpha(j,3,i),j=1,3)
- write (iout,*)
- enddo
-c Check omega gradient
- write (iout,*)
- & "Analytical (upper) and numerical (lower) gradient of omega"
- do i=2,nres-1
- if(itype(i).ne.10) then
- do j=1,3
- dcji=dc(j,i-1)
- dc(j,i-1)=dcji+aincr
- call chainbuild_cart
- domeganum(j,1,i)=(omeg(i)-omeg_s(i))
- & /aincr
- dc(j,i-1)=dcji
- dcji=dc(j,i)
- dc(j,i)=dcji+aincr
- call chainbuild_cart
- domeganum(j,2,i)=(omeg(i)-omeg_s(i))
- & /aincr
- dc(j,i)=dcji
- dcji=dc(j,i+nres)
- dc(j,i+nres)=dc(j,i+nres)+aincr
- call chainbuild_cart
- domeganum(j,3,i)=(omeg(i)-omeg_s(i))
- & /aincr
- dc(j,i+nres)=dcji
- enddo
- endif
- write (iout,'(i5,3(3f10.5,5x))') i,(domega(j,1,i),j=1,3),
- & (domega(j,2,i),j=1,3),(domega(j,3,i),j=1,3)
- write (iout,'(5x,3(3f10.5,5x))') (domeganum(j,1,i),j=1,3),
- & (domeganum(j,2,i),j=1,3),(domeganum(j,3,i),j=1,3)
- write (iout,'(5x,3(3f10.5,5x))')
- & (domeganum(j,1,i)/domega(j,1,i),j=1,3),
- & (domeganum(j,2,i)/domega(j,2,i),j=1,3),
- & (domeganum(j,3,i)/domega(j,3,i),j=1,3)
- write (iout,*)
- enddo
- return
- end
-
- subroutine chainbuild_cart
- implicit real*8 (a-h,o-z)
- include 'DIMENSIONS'
-#ifdef MPI
- include 'mpif.h'
-#endif
- include 'COMMON.SETUP'
- include 'COMMON.CHAIN'
- include 'COMMON.LOCAL'
- include 'COMMON.TIME1'
- include 'COMMON.IOUNITS'
-
-#ifdef MPI
- if (nfgtasks.gt.1) then
-c write (iout,*) "BCAST in chainbuild_cart"
-c call flush(iout)
-c Broadcast the order to build the chain and compute internal coordinates
-c to the slaves. The slaves receive the order in ERGASTULUM.
- time00=MPI_Wtime()
-c write (iout,*) "CHAINBUILD_CART: DC before BCAST"
-c do i=0,nres
-c write (iout,'(i3,3f10.5,5x,3f10.5)') i,(dc(j,i),j=1,3),
-c & (dc(j,i+nres),j=1,3)
-c enddo
- if (fg_rank.eq.0)
- & call MPI_Bcast(7,1,MPI_INTEGER,king,FG_COMM,IERROR)
- time_bcast7=time_bcast7+MPI_Wtime()-time00
- time01=MPI_Wtime()
- call MPI_Bcast(dc(1,0),6*(nres+1),MPI_DOUBLE_PRECISION,
- & king,FG_COMM,IERR)
-c write (iout,*) "CHAINBUILD_CART: DC after BCAST"
-c do i=0,nres
-c write (iout,'(i3,3f10.5,5x,3f10.5)') i,(dc(j,i),j=1,3),
-c & (dc(j,i+nres),j=1,3)
-c enddo
-c write (iout,*) "End BCAST in chainbuild_cart"
-c call flush(iout)
- time_bcast=time_bcast+MPI_Wtime()-time00
- time_bcastc=time_bcastc+MPI_Wtime()-time01
- endif
-#endif
- do j=1,3
- c(j,1)=dc(j,0)
- enddo
- do i=2,nres
- do j=1,3
- c(j,i)=c(j,i-1)+dc(j,i-1)
- enddo
- enddo
- do i=1,nres
- do j=1,3
- c(j,i+nres)=c(j,i)+dc(j,i+nres)
- enddo
- enddo
-c write (iout,*) "CHAINBUILD_CART"
-c call cartprint
- call int_from_cart1(.false.)
- return
- end
projects / unres.git / blobdiff