X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;ds=sidebyside;f=source%2Funres%2Fio_config.F90;h=131c7894f4e71fb7024119012488a2607442d989;hb=c6f305ff4a0b1fdc111572dc9692d866b9ffbb15;hp=b9a984448e26813c6d33cd3514aefba410cbe7ff;hpb=da0ffdc0802840f3e36a2f41166ad72ced8f7845;p=unres4.git diff --git a/source/unres/io_config.F90 b/source/unres/io_config.F90 index b9a9844..131c789 100644 --- a/source/unres/io_config.F90 +++ b/source/unres/io_config.F90 @@ -867,6 +867,7 @@ enddo enddo endif + if (oldion.eq.1) then do i=1,ntyp_molec(5) read(iion,*) msc(i,5),restok(i,5) print *,msc(i,5),restok(i,5) @@ -879,6 +880,7 @@ read (iion,*) (catprm(i,k),i=1,ncatprotparm) enddo print *, catprm + endif ! read (iion,*) (vcatprm(k),k=1,ncatprotpram) !---------------------------------------------------- allocate(a0thet(-ntyp:ntyp),theta0(-ntyp:ntyp)) @@ -1574,6 +1576,7 @@ enddo #else allocate(iloctyp(-nloctyp:nloctyp)) + allocate(itype2loc(-ntyp1:ntyp1)) iloctyp(0)=10 iloctyp(1)=9 iloctyp(2)=20 @@ -2186,6 +2189,12 @@ 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 @@ -2645,23 +2654,45 @@ 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) -! print *,eps(i,j),sigma(i,j),"SIGMAP",i,j,sigmap1(i,j),sigmap2(j,i) + 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), wqdip(1,i,j) + 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 @@ -2696,10 +2727,13 @@ 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 endif + + ! goto 50 !--------------------- GBV potential ----------------------------------- case(5) @@ -3200,6 +3234,158 @@ ! v1ss=0.0d0 ! v2ss=0.0d0 ! v3ss=0.0d0 + +! Ions by Aga + + allocate(alphapolcat(ntyp,ntyp),epsheadcat(ntyp,ntyp),sig0headcat(ntyp,ntyp)) + allocate(sigiso1cat(ntyp,ntyp),rborn1cat(ntyp,ntyp),rborn2cat(ntyp,ntyp),sigmap1cat(ntyp,ntyp)) + allocate(sigmap2cat(ntyp,ntyp),sigiso2cat(ntyp,ntyp)) + allocate(chis1cat(ntyp,ntyp),chis2cat(ntyp,ntyp),wquadcat(ntyp,ntyp),chipp1cat(ntyp,ntyp),chipp2cat(ntyp,ntyp)) + allocate(epsintabcat(ntyp,ntyp)) + allocate(dtailcat(2,ntyp,ntyp)) + allocate(alphasurcat(4,ntyp,ntyp),alphisocat(4,ntyp,ntyp)) + allocate(wqdipcat(2,ntyp,ntyp)) + allocate(wstatecat(4,ntyp,ntyp)) + allocate(dheadcat(2,2,ntyp,ntyp)) + allocate(nstatecat(ntyp,ntyp)) + allocate(debaykapcat(ntyp,ntyp)) + + if (.not.allocated(epscat)) allocate (epscat(0:ntyp1,0:ntyp1)) + if (.not.allocated(sigmacat)) allocate(sigmacat(0:ntyp1,0:ntyp1)) +! if (.not.allocated(chicat)) allocate(chicat(ntyp1,ntyp1)) !(ntyp,ntyp) + if (.not.allocated(chi1cat)) allocate(chi1cat(ntyp1,ntyp1)) !(ntyp,ntyp) + if (.not.allocated(chi2cat)) allocate(chi2cat(ntyp1,ntyp1)) !(ntyp,ntyp) + + + allocate (ichargecat(ntyp_molec(5))) +! i to SC, j to jon, isideocat - nazwa pliku z ktorego czytam parametry + if (oldion.eq.0) then + if (.not.allocated(icharge)) then ! this mean you are oprating in old sc-sc mode + allocate(icharge(1:ntyp1)) + read(iion,*) (icharge(i),i=1,ntyp) + else + read(iion,*) ijunk + endif + + do i=1,ntyp_molec(5) + read(iion,*) msc(i,5),restok(i,5),ichargecat(i) + print *,msc(i,5),restok(i,5) + enddo + ip(5)=0.2 + + do j=1,ntyp_molec(5) + do i=1,ntyp +! do j=1,ntyp_molec(5) +! write (*,*) "Im in ALAB", i, " ", j + read(iion,*) & + epscat(i,j),sigmacat(i,j), & +! chicat(i,j),chicat(j,i),chippcat(i,j),chippcat(j,i), & + chi1cat(i,j),chi2cat(i,j),chipp1cat(i,j),chipp2cat(i,j), & + + (alphasurcat(k,i,j),k=1,4),sigmap1cat(i,j),sigmap2cat(i,j),& +! chiscat(i,j),chiscat(j,i), & + chis1cat(i,j),chis2cat(i,j), & + + nstatecat(i,j),(wstatecat(k,i,j),k=1,4), & !5 w tej lini - 1 integer pierwszy + dheadcat(1,1,i,j),dheadcat(1,2,i,j),dheadcat(2,1,i,j),dheadcat(2,2,i,j),& + dtailcat(1,i,j),dtailcat(2,i,j), & + epsheadcat(i,j),sig0headcat(i,j), & +!wdipcat = w1 , w2 +! rborncat(i,j),rborncat(j,i),& + rborn1cat(i,j),rborn2cat(i,j),& + (wqdipcat(k,i,j),k=1,2), & + alphapolcat(i,j),alphapolcat(j,i), & + (alphisocat(k,i,j),k=1,4),sigiso1cat(i,j),sigiso2cat(i,j),epsintabcat(i,j),debaykapcat(i,j) +! print *,eps(i,j),sigma(i,j),"SIGMAP",i,j,sigmap1(i,j),sigmap2(j,i) +! if (i.eq.1) then +! write (iout,*) 'i= ', i, ' j= ', j +! write (iout,*) 'epsi0= ', epscat(1,j) +! write (iout,*) 'sigma0= ', sigmacat(1,j) +! write (iout,*) 'chi(i,j)= ', chicat(1,j) +! write (iout,*) 'chi(j,i)= ', chicat(j,1) +! write (iout,*) 'chip(i,j)= ', chippcat(1,j) +! write (iout,*) 'chip(j,i)= ', chippcat(j,1) +! write (iout,*) 'alphasur1= ', alphasurcat(1,1,j) +! write (iout,*) 'alphasur2= ', alphasurcat(2,1,j) +! write (iout,*) 'alphasur3= ', alphasurcat(3,1,j) +! write (iout,*) 'alphasur4= ', alphasurcat(4,1,j) +! write (iout,*) 'sig1= ', sigmap1cat(1,j) +! write (iout,*) 'chis(i,j)= ', chiscat(1,j) +! write (iout,*) 'chis(j,i)= ', chiscat(j,1) +! write (iout,*) 'dhead= ', dheadcat(1,1,1,j) +! write (iout,*) 'a1= ', rborncat(j,1) +! write (iout,*) 'a2= ', rborncat(1,j) +! write (iout,*) 'epsin= ', epsintabcat(1,j), epsintabcat(j,1) +! write (iout,*) 'alphapol1= ', alphapolcat(1,j) +! write (iout,*) 'w1= ', wqdipcat(1,1,j) +! write (iout,*) 'w2= ', wqdipcat(2,1,j) +! endif + +! +! If ((i.eq.1).and.(j.eq.27)) then +! write (iout,*) 'SEP' +! Write (iout,*) 'w1= ', wqdipcat(1,1,27) +! Write (iout,*) 'w2= ', wqdipcat(2,1,27) +! endif + + END DO + END DO + allocate(aa_aq_cat(-ntyp:ntyp,ntyp),bb_aq_cat(-ntyp:ntyp,ntyp)) + do i=1,ntyp + do j=1,ntyp_molec(5) + epsij=epscat(i,j) + rrij=sigmacat(i,j) + rrij=rrij**expon + sigeps=dsign(1.0D0,epsij) + epsij=dabs(epsij) + aa_aq_cat(i,j)=epsij*rrij*rrij + bb_aq_cat(i,j)=-sigeps*epsij*rrij + enddo + enddo + + do i=1,ntyp + do j=1,ntyp_molec(5) + if (i.eq.1) then + write (iout,*) 'i= ', i, ' j= ', j + write (iout,*) 'epsi0= ', epscat(i,j) + write (iout,*) 'sigma0= ', sigmacat(i,j) + write (iout,*) 'chi1= ', chi1cat(i,j) + write (iout,*) 'chi1= ', chi2cat(i,j) + write (iout,*) 'chip1= ', chipp1cat(1,j) + write (iout,*) 'chip2= ', chipp2cat(1,j) + write (iout,*) 'alphasur1= ', alphasurcat(1,1,j) + write (iout,*) 'alphasur2= ', alphasurcat(2,1,j) + write (iout,*) 'alphasur3= ', alphasurcat(3,1,j) + write (iout,*) 'alphasur4= ', alphasurcat(4,1,j) + write (iout,*) 'sig1= ', sigmap1cat(1,j) + write (iout,*) 'sig2= ', sigmap2cat(1,j) + write (iout,*) 'chis1= ', chis1cat(1,j) + write (iout,*) 'chis1= ', chis2cat(1,j) + write (iout,*) 'nstatecat(i,j)= ', nstatecat(1,j) + write (iout,*) 'wstatecat(k,i,j),k=1= ',wstatecat(1,1,j) + write (iout,*) 'dhead= ', dheadcat(1,1,1,j) + write (iout,*) 'dhead2= ', dheadcat(1,2,1,j) + write (iout,*) 'a1= ', rborn1cat(i,j) + write (iout,*) 'a2= ', rborn2cat(i,j) + write (iout,*) 'epsin= ', epsintabcat(1,j), epsintabcat(j,1) + write (iout,*) 'alphapol1= ', alphapolcat(1,j) + write (iout,*) 'alphapol2= ', alphapolcat(j,1) + write (iout,*) 'w1= ', wqdipcat(1,1,j) + write (iout,*) 'w2= ', wqdipcat(2,1,j) + write (iout,*) 'debaykapcat(i,j)= ', debaykapcat(1,j) + endif + + If ((i.eq.1).and.(j.eq.27)) then + write (iout,*) 'SEP' + Write (iout,*) 'w1= ', wqdipcat(1,1,27) + Write (iout,*) 'w2= ', wqdipcat(2,1,27) + endif + + enddo + enddo + + endif + if(me.eq.king) then write (iout,'(/a)') "Disulfide bridge parameters:" @@ -3795,7 +3981,7 @@ endif do j=1,3 ! c(j,1)=c(j,2)-1.9d0*e2(j) - c(j,i)=c(j,i-1)+1.9d0*(-e1(j)+e2(j))/sqrt(2.0d0) + c(j,1)=c(j,2)+1.9d0*(e1(j)-e2(j))/sqrt(2.0d0) enddo else do j=1,3 @@ -4212,6 +4398,7 @@ with_theta_constr = index(controlcard,"WITH_THETA_CONSTR").gt.0 protein=index(controlcard,"PROTEIN").gt.0 ions=index(controlcard,"IONS").gt.0 + call readi(controlcard,'OLDION',oldion,1) nucleic=index(controlcard,"NUCLEIC").gt.0 write (iout,*) "with_theta_constr ",with_theta_constr AFMlog=(index(controlcard,'AFM')) @@ -4229,6 +4416,8 @@ ! 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)