--- /dev/null
+ subroutine cartder
+ implicit real*8 (a-h,o-z)
+***********************************************************************
+* This subroutine calculates the derivatives of the consecutive virtual
+* bond vectors and the SC vectors in the virtual-bond angles theta and
+* virtual-torsional angles phi, as well as the derivatives of SC vectors
+* in the angles alpha and omega, describing the location of a side chain
+* in its local coordinate system.
+*
+* The derivatives are stored in the following arrays:
+*
+* DDCDV - the derivatives of virtual-bond vectors DC in theta and phi.
+* The structure is as follows:
+*
+* dDC(x,2)/dT(3),...,dDC(z,2)/dT(3),0, 0, 0
+* dDC(x,3)/dT(4),...,dDC(z,3)/dT(4),dDC(x,3)/dP(4),dDC(y,4)/dP(4),dDC(z,4)/dP(4)
+* . . . . . . . . . . . . . . . . . .
+* dDC(x,N-1)/dT(4),...,dDC(z,N-1)/dT(4),dDC(x,N-1)/dP(4),dDC(y,N-1)/dP(4),dDC(z,N-1)/dP(4)
+* .
+* .
+* .
+* dDC(x,N-1)/dT(N),...,dDC(z,N-1)/dT(N),dDC(x,N-1)/dP(N),dDC(y,N-1)/dP(N),dDC(z,N-1)/dP(N)
+*
+* DXDV - the derivatives of the side-chain vectors in theta and phi.
+* The structure is same as above.
+*
+* DCDS - the derivatives of the side chain vectors in the local spherical
+* andgles alph and omega:
+*
+* dX(x,2)/dA(2),dX(y,2)/dA(2),dX(z,2)/dA(2),dX(x,2)/dO(2),dX(y,2)/dO(2),dX(z,2)/dO(2)
+* dX(x,3)/dA(3),dX(y,3)/dA(3),dX(z,3)/dA(3),dX(x,3)/dO(3),dX(y,3)/dO(3),dX(z,3)/dO(3)
+* .
+* .
+* .
+* dX(x,N-1)/dA(N-1),dX(y,N-1)/dA(N-1),dX(z,N-1)/dA(N-1),dX(x,N-1)/dO(N-1),dX(y,N-1)/dO(N-1),dX(z,N-1)/dO(N-1)
+*
+* Version of March '95, based on an early version of November '91.
+*
+***********************************************************************
+ include 'DIMENSIONS'
+ include 'DIMENSIONS.ZSCOPT'
+ include 'COMMON.VAR'
+ include 'COMMON.CHAIN'
+ include 'COMMON.DERIV'
+ include 'COMMON.GEO'
+ include 'COMMON.LOCAL'
+ include 'COMMON.INTERACT'
+ dimension drt(3,3,maxres),rdt(3,3,maxres),dp(3,3),temp(3,3),
+ & fromto(3,3,maxdim),prordt(3,3,maxres),prodrt(3,3,maxres)
+ dimension xx(3),xx1(3)
+* get the position of the jth ijth fragment of the chain coordinate system
+* in the fromto array.
+ indmat(i,j)=((2*(nres-2)-i)*(i-1))/2+j-1
+*
+* calculate the derivatives of transformation matrix elements in theta
+*
+ do i=1,nres-2
+ rdt(1,1,i)=-rt(1,2,i)
+ rdt(1,2,i)= rt(1,1,i)
+ rdt(1,3,i)= 0.0d0
+ rdt(2,1,i)=-rt(2,2,i)
+ rdt(2,2,i)= rt(2,1,i)
+ rdt(2,3,i)= 0.0d0
+ rdt(3,1,i)=-rt(3,2,i)
+ rdt(3,2,i)= rt(3,1,i)
+ rdt(3,3,i)= 0.0d0
+ enddo
+*
+* derivatives in phi
+*
+ do i=2,nres-2
+ drt(1,1,i)= 0.0d0
+ drt(1,2,i)= 0.0d0
+ drt(1,3,i)= 0.0d0
+ drt(2,1,i)= rt(3,1,i)
+ drt(2,2,i)= rt(3,2,i)
+ drt(2,3,i)= rt(3,3,i)
+ drt(3,1,i)=-rt(2,1,i)
+ drt(3,2,i)=-rt(2,2,i)
+ drt(3,3,i)=-rt(2,3,i)
+ enddo
+*
+* generate the matrix products of type r(i)t(i)...r(j)t(j)
+*
+ do i=2,nres-2
+ ind=indmat(i,i+1)
+ do k=1,3
+ do l=1,3
+ temp(k,l)=rt(k,l,i)
+ enddo
+ enddo
+ do k=1,3
+ do l=1,3
+ fromto(k,l,ind)=temp(k,l)
+ enddo
+ enddo
+ do j=i+1,nres-2
+ ind=indmat(i,j+1)
+ do k=1,3
+ do l=1,3
+ dpkl=0.0d0
+ do m=1,3
+ dpkl=dpkl+temp(k,m)*rt(m,l,j)
+ enddo
+ dp(k,l)=dpkl
+ fromto(k,l,ind)=dpkl
+ enddo
+ enddo
+ do k=1,3
+ do l=1,3
+ temp(k,l)=dp(k,l)
+ enddo
+ enddo
+ enddo
+ enddo
+*
+* Calculate derivatives.
+*
+ ind1=0
+ do i=1,nres-2
+ ind1=ind1+1
+*
+* Derivatives of DC(i+1) in theta(i+2)
+*
+ do j=1,3
+ do k=1,2
+ dpjk=0.0D0
+ do l=1,3
+ dpjk=dpjk+prod(j,l,i)*rdt(l,k,i)
+ enddo
+ dp(j,k)=dpjk
+ prordt(j,k,i)=dp(j,k)
+ enddo
+ dp(j,3)=0.0D0
+ dcdv(j,ind1)=vbl*dp(j,1)
+ enddo
+*
+* Derivatives of SC(i+1) in theta(i+2)
+*
+ xx1(1)=-0.5D0*xloc(2,i+1)
+ xx1(2)= 0.5D0*xloc(1,i+1)
+ do j=1,3
+ xj=0.0D0
+ do k=1,2
+ xj=xj+r(j,k,i)*xx1(k)
+ enddo
+ xx(j)=xj
+ enddo
+ do j=1,3
+ rj=0.0D0
+ do k=1,3
+ rj=rj+prod(j,k,i)*xx(k)
+ enddo
+ dxdv(j,ind1)=rj
+ enddo
+*
+* Derivatives of SC(i+1) in theta(i+3). The have to be handled differently
+* than the other off-diagonal derivatives.
+*
+ do j=1,3
+ dxoiij=0.0D0
+ do k=1,3
+ dxoiij=dxoiij+dp(j,k)*xrot(k,i+2)
+ enddo
+ dxdv(j,ind1+1)=dxoiij
+ enddo
+cd print *,ind1+1,(dxdv(j,ind1+1),j=1,3)
+*
+* Derivatives of DC(i+1) in phi(i+2)
+*
+ do j=1,3
+ do k=1,3
+ dpjk=0.0
+ do l=2,3
+ dpjk=dpjk+prod(j,l,i)*drt(l,k,i)
+ enddo
+ dp(j,k)=dpjk
+ prodrt(j,k,i)=dp(j,k)
+ enddo
+ dcdv(j+3,ind1)=vbl*dp(j,1)
+ enddo
+*
+* Derivatives of SC(i+1) in phi(i+2)
+*
+ xx(1)= 0.0D0
+ xx(3)= xloc(2,i+1)*r(2,2,i)+xloc(3,i+1)*r(2,3,i)
+ xx(2)=-xloc(2,i+1)*r(3,2,i)-xloc(3,i+1)*r(3,3,i)
+ do j=1,3
+ rj=0.0D0
+ do k=2,3
+ rj=rj+prod(j,k,i)*xx(k)
+ enddo
+ dxdv(j+3,ind1)=-rj
+ enddo
+*
+* Derivatives of SC(i+1) in phi(i+3).
+*
+ do j=1,3
+ dxoiij=0.0D0
+ do k=1,3
+ dxoiij=dxoiij+dp(j,k)*xrot(k,i+2)
+ enddo
+ dxdv(j+3,ind1+1)=dxoiij
+ enddo
+*
+* Calculate the derivatives of DC(i+1) and SC(i+1) in theta(i+3) thru
+* theta(nres) and phi(i+3) thru phi(nres).
+*
+ do j=i+1,nres-2
+ ind1=ind1+1
+ ind=indmat(i+1,j+1)
+cd print *,'i=',i,' j=',j,' ind=',ind,' ind1=',ind1
+ do k=1,3
+ do l=1,3
+ tempkl=0.0D0
+ do m=1,2
+ tempkl=tempkl+prordt(k,m,i)*fromto(m,l,ind)
+ enddo
+ temp(k,l)=tempkl
+ enddo
+ enddo
+cd print '(9f8.3)',((fromto(k,l,ind),l=1,3),k=1,3)
+cd print '(9f8.3)',((prod(k,l,i),l=1,3),k=1,3)
+cd print '(9f8.3)',((temp(k,l),l=1,3),k=1,3)
+* Derivatives of virtual-bond vectors in theta
+ do k=1,3
+ dcdv(k,ind1)=vbl*temp(k,1)
+ enddo
+cd print '(3f8.3)',(dcdv(k,ind1),k=1,3)
+* Derivatives of SC vectors in theta
+ do k=1,3
+ dxoijk=0.0D0
+ do l=1,3
+ dxoijk=dxoijk+temp(k,l)*xrot(l,j+2)
+ enddo
+ dxdv(k,ind1+1)=dxoijk
+ enddo
+*
+*--- Calculate the derivatives in phi
+*
+ do k=1,3
+ do l=1,3
+ tempkl=0.0D0
+ do m=1,3
+ tempkl=tempkl+prodrt(k,m,i)*fromto(m,l,ind)
+ enddo
+ temp(k,l)=tempkl
+ enddo
+ enddo
+ do k=1,3
+ dcdv(k+3,ind1)=vbl*temp(k,1)
+ enddo
+ do k=1,3
+ dxoijk=0.0D0
+ do l=1,3
+ dxoijk=dxoijk+temp(k,l)*xrot(l,j+2)
+ enddo
+ dxdv(k+3,ind1+1)=dxoijk
+ enddo
+ enddo
+ enddo
+*
+* Derivatives in alpha and omega:
+*
+ do i=2,nres-1
+ dsci=dsc(itype(i))
+ alphi=alph(i)
+ omegi=omeg(i)
+cd print *,'i=',i,' dsci=',dsci,' alphi=',alphi,' omegi=',omegi
+ cosalphi=dcos(alphi)
+ sinalphi=dsin(alphi)
+ cosomegi=dcos(omegi)
+ sinomegi=dsin(omegi)
+ temp(1,1)=-dsci*sinalphi
+ temp(2,1)= dsci*cosalphi*cosomegi
+ temp(3,1)=-dsci*cosalphi*sinomegi
+ temp(1,2)=0.0D0
+ temp(2,2)=-dsci*sinalphi*sinomegi
+ temp(3,2)=-dsci*sinalphi*cosomegi
+ theta2=pi-0.5D0*theta(i+1)
+ cost2=dcos(theta2)
+ sint2=dsin(theta2)
+ jjj=0
+cd print *,((temp(l,k),l=1,3),k=1,2)
+ do j=1,2
+ xp=temp(1,j)
+ yp=temp(2,j)
+ xxp= xp*cost2+yp*sint2
+ yyp=-xp*sint2+yp*cost2
+ zzp=temp(3,j)
+ xx(1)=xxp
+ xx(2)=yyp*r(2,2,i-1)+zzp*r(2,3,i-1)
+ xx(3)=yyp*r(3,2,i-1)+zzp*r(3,3,i-1)
+ do k=1,3
+ dj=0.0D0
+ do l=1,3
+ dj=dj+prod(k,l,i-1)*xx(l)
+ enddo
+ dxds(jjj+k,i)=dj
+ enddo
+ jjj=jjj+3
+ enddo
+ enddo
+ return
+ end
+
projects / unres.git / blobdiff