+++ /dev/null
- subroutine int_to_cart
-c--------------------------------------------------------------
-c This subroutine converts the energy derivatives from internal
-c coordinates to cartesian coordinates
-c-------------------------------------------------------------
- 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'
- include 'COMMON.MD'
- include 'COMMON.IOUNITS'
- include 'COMMON.SCCOR'
-c calculating dE/ddc1
- if (nres.lt.3) goto 18
-c do i=1,nres
-c c do intertyp=1,3
-c write (iout,*) "przed tosyjnymi",i,intertyp,gcart(intertyp,i)
-c &,gloc_sc(1,i,icg),gloc(i,icg)
-c enddo
-c enddo
- do j=1,3
- gcart(j,1)=gcart(j,1)+gloc(1,icg)*dphi(j,1,4)
- & +gloc(nres-2,icg)*dtheta(j,1,3)
- if(itype(2).ne.10) then
- gcart(j,1)=gcart(j,1)+gloc(ialph(2,1),icg)*dalpha(j,1,2)+
- & gloc(ialph(2,1)+nside,icg)*domega(j,1,2)
- endif
- enddo
-c Calculating the remainder of dE/ddc2
- do j=1,3
- gcart(j,2)=gcart(j,2)+gloc(1,icg)*dphi(j,2,4)+
- & gloc(nres-2,icg)*dtheta(j,2,3)+gloc(nres-1,icg)*dtheta(j,1,4)
- if(itype(2).ne.10) then
- gcart(j,2)=gcart(j,2)+gloc(ialph(2,1),icg)*dalpha(j,2,2)+
- & gloc(ialph(2,1)+nside,icg)*domega(j,2,2)
- endif
- if(itype(3).ne.10) then
- gcart(j,2)=gcart(j,2)+gloc(ialph(3,1),icg)*dalpha(j,1,3)+
- & gloc(ialph(3,1)+nside,icg)*domega(j,1,3)
- endif
- if(nres.gt.4) then
- gcart(j,2)=gcart(j,2)+gloc(2,icg)*dphi(j,1,5)
- endif
- enddo
-c If there are only five residues
- if(nres.eq.5) then
- do j=1,3
- gcart(j,3)=gcart(j,3)+gloc(1,icg)*dphi(j,3,4)+gloc(2,icg)*
- & dphi(j,2,5)+gloc(nres-1,icg)*dtheta(j,2,4)+gloc(nres,icg)*
- & dtheta(j,1,5)
- if(itype(3).ne.10) then
- gcart(j,3)=gcart(j,3)+gloc(ialph(3,1),icg)*
- & dalpha(j,2,3)+gloc(ialph(3,1)+nside,icg)*domega(j,2,3)
- endif
- if(itype(4).ne.10) then
- gcart(j,3)=gcart(j,3)+gloc(ialph(4,1),icg)*
- & dalpha(j,1,4)+gloc(ialph(4,1)+nside,icg)*domega(j,1,4)
- endif
- enddo
- endif
-c If there are more than five residues
- if(nres.gt.5) then
- do i=3,nres-3
- do j=1,3
- gcart(j,i)=gcart(j,i)+gloc(i-2,icg)*dphi(j,3,i+1)
- & +gloc(i-1,icg)*dphi(j,2,i+2)+
- & gloc(i,icg)*dphi(j,1,i+3)+gloc(nres+i-4,icg)*dtheta(j,2,i+1)+
- & gloc(nres+i-3,icg)*dtheta(j,1,i+2)
- if(itype(i).ne.10) then
- gcart(j,i)=gcart(j,i)+gloc(ialph(i,1),icg)*dalpha(j,2,i)+
- & gloc(ialph(i,1)+nside,icg)*domega(j,2,i)
- endif
- if(itype(i+1).ne.10) then
- gcart(j,i)=gcart(j,i)+gloc(ialph(i+1,1),icg)*dalpha(j,1,i+1)
- & +gloc(ialph(i+1,1)+nside,icg)*domega(j,1,i+1)
- endif
- enddo
- enddo
- endif
-c Setting dE/ddnres-2
- if(nres.gt.5) then
- do j=1,3
- gcart(j,nres-2)=gcart(j,nres-2)+gloc(nres-4,icg)*
- & dphi(j,3,nres-1)+gloc(nres-3,icg)*dphi(j,2,nres)
- & +gloc(2*nres-6,icg)*
- & dtheta(j,2,nres-1)+gloc(2*nres-5,icg)*dtheta(j,1,nres)
- if(itype(nres-2).ne.10) then
- gcart(j,nres-2)=gcart(j,nres-2)+gloc(ialph(nres-2,1),icg)*
- & dalpha(j,2,nres-2)+gloc(ialph(nres-2,1)+nside,icg)*
- & domega(j,2,nres-2)
- endif
- if(itype(nres-1).ne.10) then
- gcart(j,nres-2)=gcart(j,nres-2)+gloc(ialph(nres-1,1),icg)*
- & dalpha(j,1,nres-1)+gloc(ialph(nres-1,1)+nside,icg)*
- & domega(j,1,nres-1)
- endif
- enddo
- endif
-c Settind dE/ddnres-1
- do j=1,3
- gcart(j,nres-1)=gcart(j,nres-1)+gloc(nres-3,icg)*dphi(j,3,nres)+
- & gloc(2*nres-5,icg)*dtheta(j,2,nres)
- if(itype(nres-1).ne.10) then
- gcart(j,nres-1)=gcart(j,nres-1)+gloc(ialph(nres-1,1),icg)*
- & dalpha(j,2,nres-1)+gloc(ialph(nres-1,1)+nside,icg)*
- & domega(j,2,nres-1)
- endif
- enddo
-c The side-chain vector derivatives
- do i=2,nres-1
- if(itype(i).ne.10) then
- do j=1,3
- gxcart(j,i)=gxcart(j,i)+gloc(ialph(i,1),icg)*dalpha(j,3,i)
- & +gloc(ialph(i,1)+nside,icg)*domega(j,3,i)
- enddo
- endif
- enddo
-c----------------------------------------------------------------------
-C INTERTYP=1 SC...Ca...Ca...Ca
-C INTERTYP=2 Ca...Ca...Ca...SC
-C INTERTYP=3 SC...Ca...Ca...SC
-c calculating dE/ddc1
- 18 continue
-c do i=1,nres
-c gloc(i,icg)=0.0D0
-c write (iout,*) "poczotkoawy",i,gloc_sc(1,i,icg)
-c enddo
- if (nres.lt.2) return
- if ((nres.lt.3).and.(itype(1).eq.10)) return
- if ((itype(1).ne.10).and.(itype(1).ne.21)) then
- do j=1,3
-cc Derviative was calculated for oposite vector of side chain therefore
-c there is "-" sign before gloc_sc
- gxcart(j,1)=gxcart(j,1)-gloc_sc(1,0,icg)*
- & dtauangle(j,1,1,3)
- gcart(j,1)=gcart(j,1)+gloc_sc(1,0,icg)*
- & dtauangle(j,1,2,3)
- if ((itype(2).ne.10).and.(itype(2).ne.21)) then
- gxcart(j,1)= gxcart(j,1)
- & -gloc_sc(3,0,icg)*dtauangle(j,3,1,3)
- gcart(j,1)=gcart(j,1)+gloc_sc(3,0,icg)*
- & dtauangle(j,3,2,3)
- endif
- enddo
- endif
- if ((nres.ge.3).and.(itype(3).ne.10).and.(itype(3).ne.21))
- & then
- do j=1,3
- gcart(j,1)=gcart(j,1)+gloc_sc(2,1,icg)*dtauangle(j,2,1,4)
- enddo
- endif
-c As potetnial DO NOT depend on omicron anlge their derivative is
-c ommited
-c & +gloc_sc(intertyp,nres-2,icg)*dtheta(j,1,3)
-
-c Calculating the remainder of dE/ddc2
- do j=1,3
- if((itype(2).ne.10).and.(itype(2).ne.21)) then
- if (itype(1).ne.10) gxcart(j,2)=gxcart(j,2)+
- & gloc_sc(3,0,icg)*dtauangle(j,3,3,3)
- if ((itype(3).ne.10).and.(nres.ge.3).and.(itype(3).ne.21)) then
- gxcart(j,2)=gxcart(j,2)-gloc_sc(3,1,icg)*dtauangle(j,3,1,4)
-cc the - above is due to different vector direction
- gcart(j,2)=gcart(j,2)+gloc_sc(3,1,icg)*dtauangle(j,3,2,4)
- endif
- if (nres.gt.3) then
- gxcart(j,2)=gxcart(j,2)-gloc_sc(1,1,icg)*dtauangle(j,1,1,4)
-cc the - above is due to different vector direction
- gcart(j,2)=gcart(j,2)+gloc_sc(1,1,icg)*dtauangle(j,1,2,4)
-c write(iout,*) gloc_sc(1,1,icg),dtauangle(j,1,2,4),"gcart"
-c write(iout,*) gloc_sc(1,1,icg),dtauangle(j,1,1,4),"gx"
- endif
- endif
- if ((itype(1).ne.10).and.(itype(1).ne.21)) then
- gcart(j,2)=gcart(j,2)+gloc_sc(1,0,icg)*dtauangle(j,1,3,3)
-c write(iout,*) gloc_sc(1,0,icg),dtauangle(j,1,3,3)
- endif
- if ((itype(3).ne.10).and.(nres.ge.3)) then
- gcart(j,2)=gcart(j,2)+gloc_sc(2,1,icg)*dtauangle(j,2,2,4)
-c write(iout,*) gloc_sc(2,1,icg),dtauangle(j,2,2,4)
- endif
- if ((itype(4).ne.10).and.(nres.ge.4)) then
- gcart(j,2)=gcart(j,2)+gloc_sc(2,2,icg)*dtauangle(j,2,1,5)
-c write(iout,*) gloc_sc(2,2,icg),dtauangle(j,2,1,5)
- endif
-
-c write(iout,*) gcart(j,2),itype(2),itype(1),itype(3), "gcart2"
- enddo
-c If there are more than five residues
- if(nres.ge.5) then
- do i=3,nres-2
- do j=1,3
-c write(iout,*) "before", gcart(j,i)
- if (itype(i).ne.10) then
- gxcart(j,i)=gxcart(j,i)+gloc_sc(2,i-2,icg)
- & *dtauangle(j,2,3,i+1)
- & -gloc_sc(1,i-1,icg)*dtauangle(j,1,1,i+2)
- gcart(j,i)=gcart(j,i)+gloc_sc(1,i-1,icg)
- & *dtauangle(j,1,2,i+2)
-c write(iout,*) "new",j,i,
-c & gcart(j,i),gloc_sc(1,i-1,icg),dtauangle(j,1,2,i+2)
-
- if (itype(i-1).ne.10) then
- gxcart(j,i)=gxcart(j,i)+gloc_sc(3,i-2,icg)
- &*dtauangle(j,3,3,i+1)
- endif
- if (itype(i+1).ne.10) then
- gxcart(j,i)=gxcart(j,i)-gloc_sc(3,i-1,icg)
- &*dtauangle(j,3,1,i+2)
- gcart(j,i)=gcart(j,i)+gloc_sc(3,i-1,icg)
- &*dtauangle(j,3,2,i+2)
- endif
- endif
- if (itype(i-1).ne.10) then
- gcart(j,i)=gcart(j,i)+gloc_sc(1,i-2,icg)*
- & dtauangle(j,1,3,i+1)
- endif
- if (itype(i+1).ne.10) then
- gcart(j,i)=gcart(j,i)+gloc_sc(2,i-1,icg)*
- & dtauangle(j,2,2,i+2)
-c write(iout,*) "numer",i,gloc_sc(2,i-1,icg),
-c & dtauangle(j,2,2,i+2)
- endif
- if (itype(i+2).ne.10) then
- gcart(j,i)=gcart(j,i)+gloc_sc(2,i,icg)*
- & dtauangle(j,2,1,i+3)
- endif
- enddo
- enddo
- endif
-c Setting dE/ddnres-1
- if(nres.ge.4) then
- do j=1,3
- if ((itype(nres-1).ne.10).and.(itype(nres-1).ne.21)) then
- gxcart(j,nres-1)=gxcart(j,nres-1)+gloc_sc(2,nres-3,icg)
- & *dtauangle(j,2,3,nres)
-c write (iout,*) "gxcart(nres-1)", gloc_sc(2,nres-3,icg),
-c & dtauangle(j,2,3,nres), gxcart(j,nres-1)
- if (itype(nres-2).ne.10) then
- gxcart(j,nres-1)=gxcart(j,nres-1)+gloc_sc(3,nres-3,icg)
- & *dtauangle(j,3,3,nres)
- endif
- if ((itype(nres).ne.10).and.(itype(nres).ne.21)) then
- gxcart(j,nres-1)=gxcart(j,nres-1)-gloc_sc(3,nres-2,icg)
- & *dtauangle(j,3,1,nres+1)
- gcart(j,nres-1)=gcart(j,nres-1)+gloc_sc(3,nres-2,icg)
- & *dtauangle(j,3,2,nres+1)
- endif
- endif
- if ((itype(nres-2).ne.10).and.(itype(nres-2).ne.21)) then
- gcart(j,nres-1)=gcart(j,nres-1)+gloc_sc(1,nres-3,icg)*
- & dtauangle(j,1,3,nres)
- endif
- if ((itype(nres).ne.10).and.(itype(nres).ne.21)) then
- gcart(j,nres-1)=gcart(j,nres-1)+gloc_sc(2,nres-2,icg)*
- & dtauangle(j,2,2,nres+1)
-c write (iout,*) "gcart(nres-1)", gloc_sc(2,nres-2,icg),
-c & dtauangle(j,2,2,nres+1), itype(nres-1),itype(nres)
- endif
- enddo
- endif
-c Settind dE/ddnres
- if ((nres.ge.3).and.(itype(nres).ne.10))then
- do j=1,3
- gxcart(j,nres)=gxcart(j,nres)+gloc_sc(3,nres-2,icg)
- & *dtauangle(j,3,3,nres+1)+gloc_sc(2,nres-2,icg)
- & *dtauangle(j,2,3,nres+1)
- enddo
- endif
-c The side-chain vector derivatives
- return
- end
-
-
projects / unres.git / blobdiff