X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;ds=sidebyside;f=source%2Funres%2Fsrc_MD-M%2Fint_to_cart.f;h=e178afe96797f1f5c104cb93891020dc639d0497;hb=bfd5eb568681f59f95dd537d450644f7ff82bd60;hp=55997f49a986febc9c6c8f11c18cbe0f2a94e097;hpb=a45ce81aae2c857c30b821e39e45a7a08356de4d;p=unres.git diff --git a/source/unres/src_MD-M/int_to_cart.f b/source/unres/src_MD-M/int_to_cart.f index 55997f4..e178afe 100644 --- a/source/unres/src_MD-M/int_to_cart.f +++ b/source/unres/src_MD-M/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) @@ -24,15 +24,16 @@ c calculating dE/ddc1 & gloc(ialph(2,1)+nside,icg)*domega(j,1,2) endif enddo +C write (iout,*) "????A CO TO??" 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 + if((itype(2).ne.10).and.(itype(2).ne.ntyp1)) 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 + if((itype(3).ne.10).and.(itype(3).ne.21)) 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 @@ -56,6 +57,7 @@ c If there are only five residues endif enddo endif +C write (iout,*) "Poniezej blad??",ialph(3,1),nside,ialph(4,1) c If there are more than five residues if(nres.gt.5) then do i=3,nres-3 @@ -64,30 +66,31 @@ c If there are more than five residues & +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 + if((itype(i).ne.10).and.(itype(i).ne.ntyp1)) 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 + if((itype(i+1).ne.10).and.(itype(i+1).ne.ntyp1)) 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 +c Setting dE/ddnres-2 + write(iout,*) "ATUCHUJ?" 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 + if((itype(nres-2).ne.10).and.(itype(nres-2).ne.ntyp1)) 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 + if((itype(nres-1).ne.10).and.(itype(nres-1).ne.ntyp1)) 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) @@ -98,7 +101,7 @@ 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 + if((itype(nres-1).ne.10).and.(itype(nres-1).ne.ntyp1)) 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) @@ -106,13 +109,169 @@ c Settind dE/ddnres-1 enddo c The side-chain vector derivatives do i=2,nres-1 - if(itype(i).ne.10 .and. itype(i).ne.21) then + if(itype(i).ne.10 .and. itype(i).ne.ntyp1) 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 + enddo + write(iout,*) "TU DOCHODZE" + +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