+++ /dev/null
- subroutine cartder
-***********************************************************************
-* 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.
-*
-***********************************************************************
- implicit real*8 (a-h,o-z)
- include 'DIMENSIONS'
- 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)
-c common /przechowalnia/ fromto
-* 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)=vbld(i+1)*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)=vbld(i+1)*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)=vbld(i+1)*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)=vbld(i+1)*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
-c dsci=dsc(itype(i))
- dsci=vbld(i+nres)
-#ifdef OSF
- alphi=alph(i)
- omegi=omeg(i)
- if(alphi.ne.alphi) alphi=100.0
- if(omegi.ne.omegi) omegi=-100.0
-#else
- alphi=alph(i)
- omegi=omeg(i)
-#endif
-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