X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fio_config.F90;h=345ec716fdd81be287e62c52fc76ac7a1eeae26b;hb=f8ee39d07f69eabbbf4945b63c93308c85fe5a96;hp=b9a984448e26813c6d33cd3514aefba410cbe7ff;hpb=da0ffdc0802840f3e36a2f41166ad72ced8f7845;p=unres4.git diff --git a/source/unres/io_config.F90 b/source/unres/io_config.F90 index b9a9844..345ec71 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 @@ -2645,25 +2654,47 @@ 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) @@ -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 +3234,53 @@ ! 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(sigmacat)) allocate(sigmacat(0:ntyp1,0:ntyp1)) + if (.not.allocated(chicat)) allocate(chicat(ntyp1,ntyp1)) !(ntyp,ntyp) + +! i to SC, j to jon, isideocat - nazwa pliku z ktorego czytam parametry + if (oldion.eq.0) then + do i=1,ntyp_molec(5) + read(iion,*) msc(i,5),restok(i,5) + 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 + read(iion,*) & + epscat(i,j),sigmacat(i,j),chicat(i,j),chicat(j,i),chippcat(i,j),chippcat(j,i), & + (alphasurcat(k,i,j),k=1,4),sigmap1cat(i,j),sigmap2cat(i,j),& + chiscat(i,j),chiscat(j,i), & + 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),(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) + END DO + END DO + endif + if(me.eq.king) then write (iout,'(/a)') "Disulfide bridge parameters:" @@ -3795,7 +3876,7 @@ 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 @@ -4229,6 +4310,8 @@ ! 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)