X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MIN%2Fint_to_cart.f;h=db8aeb0dd4eb9aedb4f8e41d488ada95c505f95e;hb=5c15a6184443adadbb087d7badecb43cd04a77db;hp=97324ecacb6fd8af0fbd85bef6785b4ab304f6a1;hpb=9a082c1ab203120d8e865971546d473fb146fcdc;p=unres.git diff --git a/source/unres/src_MIN/int_to_cart.f b/source/unres/src_MIN/int_to_cart.f index 97324ec..db8aeb0 100644 --- a/source/unres/src_MIN/int_to_cart.f +++ b/source/unres/src_MIN/int_to_cart.f @@ -13,9 +13,9 @@ c------------------------------------------------------------- include 'COMMON.INTERACT' include 'COMMON.MD_' include 'COMMON.IOUNITS' - + include 'COMMON.SCCOR' c calculating dE/ddc1 - if (nres.lt.3) return + if (nres.lt.3) go to 18 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) @@ -112,7 +112,162 @@ c The side-chain vector derivatives & +gloc(ialph(i,1)+nside,icg)*domega(j,3,i) enddo endif - enddo + 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.ntyp1)) 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.ntyp1)) 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.ntyp1)) + & 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.ntyp1)) 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.ntyp1)) + & 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.ntyp1)) 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).and.(itype(i).ne.ntyp1)) 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.ntyp1)) 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.ntyp1)) 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.ntyp1)) 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.ntyp1)) 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).and. + & (itype(nres).ne.ntyp1))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