X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fio_config.F90;h=c0ec0e0e0683c80c6f8b106f38b8e41d2802f9d2;hb=708b9917b08103c924a0ef078416b74555f6a419;hp=a31deadec6954a766db62af971a7eca8c9affe7c;hpb=817262c16c50ae5848d85d1162e4977c700e1b6f;p=unres4.git diff --git a/source/unres/io_config.F90 b/source/unres/io_config.F90 index a31dead..c0ec0e0 100644 --- a/source/unres/io_config.F90 +++ b/source/unres/io_config.F90 @@ -1573,6 +1573,8 @@ itype2loc(-i)=-itype2loc(i) enddo #else + allocate(iloctyp(-nloctyp:nloctyp)) + allocate(itype2loc(-ntyp1:ntyp1)) iloctyp(0)=10 iloctyp(1)=9 iloctyp(2)=20 @@ -1825,7 +1827,7 @@ allocate(ccold(2,2,-nloctyp-1:nloctyp+1)) allocate(ddold(2,2,-nloctyp-1:nloctyp+1)) allocate(eeold(2,2,-nloctyp-1:nloctyp+1)) - + allocate(b(13,-nloctyp-1:nloctyp+1)) if (lprint) & write (iout,*) "Coefficients of the expansion of Eloc(l1,l2)" do i=0,nloctyp-1 @@ -1841,35 +1843,35 @@ b(4,-i)=-b(4,i) b(5,-i)=-b(5,i) endif -c B1(1,i) = b(3) -c B1(2,i) = b(5) -c B1(1,-i) = b(3) -c B1(2,-i) = -b(5) -c b1(1,i)=0.0d0 -c b1(2,i)=0.0d0 -c B1tilde(1,i) = b(3) -c B1tilde(2,i) =-b(5) -c B1tilde(1,-i) =-b(3) -c B1tilde(2,-i) =b(5) -c b1tilde(1,i)=0.0d0 -c b1tilde(2,i)=0.0d0 -c B2(1,i) = b(2) -c B2(2,i) = b(4) -c B2(1,-i) =b(2) -c B2(2,-i) =-b(4) -cc B1tilde(1,i) = b(3,i) -cc B1tilde(2,i) =-b(5,i) -C B1tilde(1,-i) =-b(3,i) -C B1tilde(2,-i) =b(5,i) -cc b1tilde(1,i)=0.0d0 -cc b1tilde(2,i)=0.0d0 -cc B2(1,i) = b(2,i) -cc B2(2,i) = b(4,i) -C B2(1,-i) =b(2,i) -C B2(2,-i) =-b(4,i) - -c b2(1,i)=0.0d0 -c b2(2,i)=0.0d0 +!c B1(1,i) = b(3) +!c B1(2,i) = b(5) +!c B1(1,-i) = b(3) +!c B1(2,-i) = -b(5) +!c b1(1,i)=0.0d0 +!c b1(2,i)=0.0d0 +!c B1tilde(1,i) = b(3) +!c! B1tilde(2,i) =-b(5) +!c! B1tilde(1,-i) =-b(3) +!c! B1tilde(2,-i) =b(5) +!c! b1tilde(1,i)=0.0d0 +!c b1tilde(2,i)=0.0d0 +!c B2(1,i) = b(2) +!c B2(2,i) = b(4) +!c B2(1,-i) =b(2) +!c B2(2,-i) =-b(4) +!cc B1tilde(1,i) = b(3,i) +!cc B1tilde(2,i) =-b(5,i) +!c B1tilde(1,-i) =-b(3,i) +!c B1tilde(2,-i) =b(5,i) +!cc b1tilde(1,i)=0.0d0 +!cc b1tilde(2,i)=0.0d0 +!cc B2(1,i) = b(2,i) +!cc B2(2,i) = b(4,i) +!c B2(1,-i) =b(2,i) +!c B2(2,-i) =-b(4,i) + +!c b2(1,i)=0.0d0 +!c b2(2,i)=0.0d0 CCold(1,1,i)= b(7,i) CCold(2,2,i)=-b(7,i) CCold(2,1,i)= b(9,i) @@ -1878,27 +1880,27 @@ c b2(2,i)=0.0d0 CCold(2,2,-i)=-b(7,i) CCold(2,1,-i)=-b(9,i) CCold(1,2,-i)=-b(9,i) -c CC(1,1,i)=0.0d0 -c CC(2,2,i)=0.0d0 -c CC(2,1,i)=0.0d0 -c CC(1,2,i)=0.0d0 -c Ctilde(1,1,i)= CCold(1,1,i) -c Ctilde(1,2,i)= CCold(1,2,i) -c Ctilde(2,1,i)=-CCold(2,1,i) -c Ctilde(2,2,i)=-CCold(2,2,i) -c CC(1,1,i)=0.0d0 -c CC(2,2,i)=0.0d0 -c CC(2,1,i)=0.0d0 -c CC(1,2,i)=0.0d0 -c Ctilde(1,1,i)= CCold(1,1,i) -c Ctilde(1,2,i)= CCold(1,2,i) -c Ctilde(2,1,i)=-CCold(2,1,i) -c Ctilde(2,2,i)=-CCold(2,2,i) - -c Ctilde(1,1,i)=0.0d0 -c Ctilde(1,2,i)=0.0d0 -c Ctilde(2,1,i)=0.0d0 -c Ctilde(2,2,i)=0.0d0 +!c CC(1,1,i)=0.0d0 +!c CC(2,2,i)=0.0d0 +!c CC(2,1,i)=0.0d0 +!c CC(1,2,i)=0.0d0 +!c Ctilde(1,1,i)= CCold(1,1,i) +!c Ctilde(1,2,i)= CCold(1,2,i) +!c Ctilde(2,1,i)=-CCold(2,1,i) +!c Ctilde(2,2,i)=-CCold(2,2,i) +!c CC(1,1,i)=0.0d0 +!c CC(2,2,i)=0.0d0 +!c CC(2,1,i)=0.0d0 +!c CC(1,2,i)=0.0d0 +!c Ctilde(1,1,i)= CCold(1,1,i) +!c Ctilde(1,2,i)= CCold(1,2,i) +!c Ctilde(2,1,i)=-CCold(2,1,i) +!c Ctilde(2,2,i)=-CCold(2,2,i) + +!c Ctilde(1,1,i)=0.0d0 +!c Ctilde(1,2,i)=0.0d0 +!c Ctilde(2,1,i)=0.0d0 +!c Ctilde(2,2,i)=0.0d0 DDold(1,1,i)= b(6,i) DDold(2,2,i)=-b(6,i) DDold(2,1,i)= b(8,i) @@ -1907,19 +1909,19 @@ c Ctilde(2,2,i)=0.0d0 DDold(2,2,-i)=-b(6,i) DDold(2,1,-i)=-b(8,i) DDold(1,2,-i)=-b(8,i) -c DD(1,1,i)=0.0d0 -c DD(2,2,i)=0.0d0 -c DD(2,1,i)=0.0d0 -c DD(1,2,i)=0.0d0 -c Dtilde(1,1,i)= DD(1,1,i) -c Dtilde(1,2,i)= DD(1,2,i) -c Dtilde(2,1,i)=-DD(2,1,i) -c Dtilde(2,2,i)=-DD(2,2,i) - -c Dtilde(1,1,i)=0.0d0 -c Dtilde(1,2,i)=0.0d0 -c Dtilde(2,1,i)=0.0d0 -c Dtilde(2,2,i)=0.0d0 +!c DD(1,1,i)=0.0d0 +!c DD(2,2,i)=0.0d0 +!c DD(2,1,i)=0.0d0 +!c DD(1,2,i)=0.0d0 +!c Dtilde(1,1,i)= DD(1,1,i) +!c Dtilde(1,2,i)= DD(1,2,i) +!c Dtilde(2,1,i)=-DD(2,1,i) +!c Dtilde(2,2,i)=-DD(2,2,i) + +!c Dtilde(1,1,i)=0.0d0 +!c Dtilde(1,2,i)=0.0d0 +!c Dtilde(2,1,i)=0.0d0 +!c Dtilde(2,2,i)=0.0d0 EEold(1,1,i)= b(10,i)+b(11,i) EEold(2,2,i)=-b(10,i)+b(11,i) EEold(2,1,i)= b(12,i)-b(13,i) @@ -1930,11 +1932,11 @@ c Dtilde(2,2,i)=0.0d0 EEold(1,2,-i)=-b(12,i)-b(13,i) write(iout,*) "TU DOCHODZE" print *,"JESTEM" -c ee(1,1,i)=1.0d0 -c ee(2,2,i)=1.0d0 -c ee(2,1,i)=0.0d0 -c ee(1,2,i)=0.0d0 -c ee(2,1,i)=ee(1,2,i) +!c ee(1,1,i)=1.0d0 +!c ee(2,2,i)=1.0d0 +!c ee(2,1,i)=0.0d0 +!c ee(1,2,i)=0.0d0 +!c ee(2,1,i)=ee(1,2,i) enddo if (lprint) then write (iout,*) @@ -2185,6 +2187,12 @@ c ee(2,1,i)=ee(1,2,i) enddo enddo endif +#ifndef NEWCORR + do i=1,ntyp1 + itype2loc(i)=itortyp(i) + enddo +#endif + ELSE IF (TOR_MODE.eq.1) THEN !C read valence-torsional parameters @@ -2644,25 +2652,47 @@ c ee(2,1,i)=ee(1,2,i) allocate(wstate(4,ntyp,ntyp)) allocate(dhead(2,2,ntyp,ntyp)) allocate(nstate(ntyp,ntyp)) + allocate(debaykap(ntyp,ntyp)) + if (.not.allocated(sigma)) allocate(sigma(0:ntyp1,0:ntyp1)) if (.not.allocated(chi)) allocate(chi(ntyp1,ntyp1)) !(ntyp,ntyp) + do i=1,ntyp do j=1,i ! write (*,*) "Im in ALAB", i, " ", j read(isidep,*) & - eps(i,j),sigma(i,j),chi(i,j),chi(j,i),chipp(i,j),chipp(j,i), & - (alphasur(k,i,j),k=1,4),sigmap1(i,j),sigmap2(i,j), & - chis(i,j),chis(j,i), & - nstate(i,j),(wstate(k,i,j),k=1,4), & - dhead(1,1,i,j),dhead(1,2,i,j),dhead(2,1,i,j),dhead(2,2,i,j),& - dtail(1,i,j),dtail(2,i,j), & - epshead(i,j),sig0head(i,j), & - rborn(i,j),rborn(j,i),(wqdip(k,i,j),k=1,2),wquad(i,j), & - alphapol(i,j),alphapol(j,i), & - (alphiso(k,i,j),k=1,4),sigiso1(i,j),sigiso2(i,j),epsintab(i,j) + eps(i,j),sigma(i,j),chi(i,j),chi(j,i),chipp(i,j),chipp(j,i), & !6 w tej linii + (alphasur(k,i,j),k=1,4),sigmap1(i,j),sigmap2(i,j), & !6 w tej linii + chis(i,j),chis(j,i), & !2 w tej linii + nstate(i,j),(wstate(k,i,j),k=1,4), & !5 w tej lini - 1 integer pierwszy + dhead(1,1,i,j),dhead(1,2,i,j),dhead(2,1,i,j),dhead(2,2,i,j),& ! 4 w tej linii + dtail(1,i,j),dtail(2,i,j), & ! 2 w tej lini + epshead(i,j),sig0head(i,j), & ! 2 w tej linii + rborn(i,j),rborn(j,i),(wqdip(k,i,j),k=1,2),wquad(i,j), & ! 5 w tej linii + alphapol(i,j),alphapol(j,i), & ! 2 w tej linii + (alphiso(k,i,j),k=1,4),sigiso1(i,j),sigiso2(i,j),epsintab(i,j),debaykap(i,j) !8 w tej linii + IF ((LaTeX).and.(i.gt.24)) then + write (2,'(2a4,1h&,14(f8.2,1h&),23(f8.2,1h&))') restyp(i,1),restyp(j,1), & + eps(i,j),sigma(i,j),chi(i,j),chi(j,i),chipp(i,j),chipp(j,i), & !6 w tej linii + (alphasur(k,i,j),k=1,4),sigmap1(i,j),sigmap2(i,j), & !6 w tej linii + chis(i,j),chis(j,i) !2 w tej linii + endif ! print *,eps(i,j),sigma(i,j),"SIGMAP",i,j,sigmap1(i,j),sigmap2(j,i) END DO END DO + do i=1,ntyp + do j=1,i + IF ((LaTeX).and.(i.gt.24)) then + write (2,'(2a4,1h&,14(f8.2,1h&),23(f8.2,1h&))') restyp(i,1),restyp(j,1), & + dhead(1,1,i,j),dhead(2,1,i,j),& ! 2 w tej linii + dtail(1,i,j),dtail(2,i,j), & ! 2 w tej lini + epshead(i,j),sig0head(i,j), & ! 2 w tej linii + rborn(i,j),rborn(j,i), & ! 3 w tej linii + alphapol(i,j),alphapol(j,i), & ! 2 w tej linii + (alphiso(k,i,j),k=1,4),sigiso1(i,j),sigiso2(i,j),epsintab(i,j),debaykap(i,j) !8 w tej linii + endif + END DO + END DO DO i = 1, ntyp DO j = i+1, ntyp eps(i,j) = eps(j,i) @@ -2695,6 +2725,7 @@ c ee(2,1,i)=ee(1,2,i) wquad(i,j) = wquad(j,i) epsintab(i,j) = epsintab(j,i) + debaykap(i,j)=debaykap(j,i) ! if (epsintab(i,j).ne.1.0) print *,"WHAT?",i,j,epsintab(i,j) END DO END DO @@ -2790,7 +2821,7 @@ c ee(2,1,i)=ee(1,2,i) sigeps=dsign(1.0D0,epsij) epsij=dabs(epsij) aa_aq(i,j)=epsij*rrij*rrij - print *,"ADASKO",epsij,rrij,expon +! print *,"ADASKO",epsij,rrij,expon bb_aq(i,j)=-sigeps*epsij*rrij aa_aq(j,i)=aa_aq(i,j) bb_aq(j,i)=bb_aq(i,j) @@ -3407,6 +3438,8 @@ c ee(2,1,i)=ee(1,2,i) if (index(card,"FREE ENERGY").gt.0) read(card(35:),*) efree_temp ! Fish out the ATOM cards. ! write(iout,*) 'card',card(1:20) +! print *,"ATU ",card(1:6), CARD(3:6) +! print *,card if (index(card(1:4),'ATOM').gt.0) then read (card(12:16),*) atom ! write (iout,*) "! ",atom," !",ires @@ -3428,9 +3461,9 @@ c ee(2,1,i)=ee(1,2,i) enddo else call sccenter(ires_old,iii,sccor) - endif + endif !unres_pdb iii=0 - endif + endif !ind_pdb ! Start new residue. if (res.eq.'Cl-' .or. res.eq.'Na+') then ires=ires_old @@ -3442,7 +3475,7 @@ c ee(2,1,i)=ee(1,2,i) ishift=ishift-1 itype(1,1)=ntyp1 nres_molec(molecule)=nres_molec(molecule)+1 - endif + endif ! Gly ires=ires-ishift+ishift1 ires_old=ires ! write (iout,*) "ishift",ishift," ires",ires,& @@ -3461,7 +3494,7 @@ c ee(2,1,i)=ee(1,2,i) ishift=ishift-(ires-ishift+ishift1-ires_old-1) ires=ires-ishift+ishift1 ires_old=ires - endif + endif ! Na Cl ! print *,'atom',ires,atom if (res.eq.'ACE' .or. res.eq.'NHE') then itype(ires,1)=10 @@ -3485,11 +3518,11 @@ c ee(2,1,i)=ee(1,2,i) ! print *,"ires=",ires,istype(ires) ! endif - endif - endif + endif ! atom.eq.CA + endif !ACE else ires=ires-ishift+ishift1 - endif + endif !ires_old ! write (iout,*) "ires_old",ires_old," ires",ires if (card(27:27).eq."A" .or. card(27:27).eq."B") then ! ishift1=ishift1+1 @@ -3574,6 +3607,7 @@ c ee(2,1,i)=ee(1,2,i) read(card(31:54),'(3f8.3)') (sccor(j,iii),j=1,3) endif endif +! print *,"IONS",ions,card(1:6) else if ((ions).and.(card(1:6).eq.'HETATM')) then if (firstion.eq.0) then firstion=1 @@ -3583,10 +3617,10 @@ c ee(2,1,i)=ee(1,2,i) enddo else call sccenter(ires,iii,sccor) - endif - endif + endif ! unres_pdb + endif !firstion read (card(12:16),*) atom - print *,"HETATOM", atom +! print *,"HETATOM", atom read (card(18:20),'(a3)') res if ((atom(1:2).eq.'NA').or.(atom(1:2).eq.'CL').or.& (atom(1:2).eq.'CA').or.(atom(1:2).eq.'MG') & @@ -3600,7 +3634,7 @@ c ee(2,1,i)=ee(1,2,i) res=res(2:3)//' ' itype(ires,molecule)=rescode(ires,res,0,molecule) read(card(31:54),'(3f8.3)') (c(j,ires),j=1,3) - endif + endif! NA endif !atom enddo 10 write (iout,'(a,i5)') ' Number of residues found: ',ires @@ -3674,7 +3708,8 @@ c ee(2,1,i)=ee(1,2,i) ! e2(3)=0.0d0 ! endif do j=1,3 - c(j,i)=c(j,i+1)-1.9d0*e2(j) +! c(j,i)=c(j,i+1)-1.9d0*e2(j) + c(j,i)=c(j,i-1)+1.9d0*(-e1(j)+e2(j))/sqrt(2.0d0) enddo ! else !unres_pdb do j=1,3 @@ -3789,7 +3824,8 @@ c ee(2,1,i)=ee(1,2,i) e2(3)=0.0d0 endif do j=1,3 - c(j,1)=c(j,2)-1.9d0*e2(j) +! c(j,1)=c(j,2)-1.9d0*e2(j) + c(j,1)=c(j,2)+1.9d0*(e1(j)-e2(j))/sqrt(2.0d0) enddo else do j=1,3 @@ -4223,6 +4259,8 @@ c ee(2,1,i)=ee(1,2,i) ! elemode = 0 is orignal UNRES electrostatics ! elemode = 1 is "Momo" potentials in progress ! elemode = 2 is in development EVALD + + write (iout,*) TUBEmode,"TUBEMODE" if (TUBEmode.gt.0) then call reada(controlcard,"XTUBE",tubecenter(1),0.0d0)