X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fio_config.F90;h=18a5422752ea2607b56ab674f6a61d222a96bc3c;hb=532215c67bc6381096ff9494a83f507c4d2474b9;hp=5ddca110bd6e9ca24b551f44401d33828b34ec06;hpb=d2088a7676356c745c2cff79ca5a7c2c6025e19c;p=unres4.git diff --git a/source/unres/io_config.F90 b/source/unres/io_config.F90 index 5ddca11..18a5422 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)) @@ -2187,6 +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 @@ -2655,17 +2663,36 @@ 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),debaykap(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 @@ -2705,6 +2732,8 @@ END DO END DO endif + + ! goto 50 !--------------------- GBV potential ----------------------------------- case(5) @@ -3205,6 +3234,85 @@ ! 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),rborncat(ntyp,ntyp),sigmap1cat(ntyp,ntyp)) + allocate(sigmap2cat(ntyp,ntyp),sigiso2cat(ntyp,ntyp)) + allocate(chiscat(ntyp,ntyp),wquadcat(ntyp,ntyp),chippcat(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) + 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 i=1,ntyp +! do j=1,ntyp_molec(5) +! write (*,*) "Im in ALAB", i, " ", j + do i=1,1 + do j=1,1 + read(iion,*) & + epscat(i,j),sigmacat(i,j),chicat(i,j),chicat(j,i),chippcat(i,j),chippcat(j,i), & ! tu jest 6 + (alphasurcat(k,i,j),k=1,4),sigmap1cat(i,j),sigmap2cat(i,j),& !6 + chiscat(i,j),chiscat(j,i), & ! 2 w tej lini + 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),&! 4 w tej lini + dtailcat(1,i,j),dtailcat(2,i,j), & ! 2 + epsheadcat(i,j),sig0headcat(i,j), & ! 2 +!wdipcat = w1 , w2 + rborncat(i,j),rborncat(j,i),(wqdipcat(k,i,j),k=1,2), & ! 4 + alphapolcat(i,j),alphapolcat(j,i), & ! 2 + (alphisocat(k,i,j),k=1,4),sigiso1cat(i,j),sigiso2cat(i,j),epsintabcat(i,j),debaykapcat(i,j) ! 8 +! print *,epscat(i,j),sigmacat(i,j),chicat(i,j),chicat(j,i),chippcat(i,j),chippcat(j,i) +! print *, (alphasurcat(k,i,j),k=1,4),sigmap1cat(i,j),sigmap2cat(i,j) +! print *, chiscat(i,j),chiscat(j,i) +! print *,nstatecat(i,j),(wstatecat(k,i,j),k=1,4) +! print *, dheadcat(1,1,i,j),dheadcat(1,2,i,j),dheadcat(2,1,i,j),dheadcat(2,2,i,j) +! print *, dtailcat(1,i,j),dtailcat(2,i,j) +! print *, epsheadcat(i,j),sig0headcat(i,j) +! print *, rborncat(i,j),rborncat(j,i),(wqdipcat(k,i,j),k=1,2) +! print *, alphapolcat(i,j),alphapolcat(j,i) +! print *, (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) + 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 + endif + if(me.eq.king) then write (iout,'(/a)') "Disulfide bridge parameters:" @@ -3800,7 +3908,7 @@ 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 @@ -4217,6 +4325,7 @@ 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')) @@ -4234,6 +4343,8 @@ ! 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)