X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fio_config.F90;h=052bde48dd880618d8270a7b67eb6def3f304e80;hb=f458de69c692cc132fdb9adfa1a130fc33b35782;hp=5f8c061ad53ff6d6e548cd2b4bea72ed853b3f85;hpb=021548f15344d5d7606729cb05b9b5518306432e;p=unres4.git diff --git a/source/unres/io_config.F90 b/source/unres/io_config.F90 index 5f8c061..052bde4 100644 --- a/source/unres/io_config.F90 +++ b/source/unres/io_config.F90 @@ -867,9 +867,13 @@ enddo enddo endif + + + + if (.not.allocated(ichargecat)) allocate (ichargecat(ntyp_molec(5))) if (oldion.eq.1) then do i=1,ntyp_molec(5) - read(iion,*) msc(i,5),restok(i,5) + read(iion,*) msc(i,5),restok(i,5),ichargecat(i) print *,msc(i,5),restok(i,5) enddo ip(5)=0.2 @@ -881,6 +885,22 @@ enddo print *, catprm endif + allocate(catnuclprm(14,ntyp_molec(2),ntyp_molec(5))) + do i=1,ntyp_molec(5) + do j=1,ntyp_molec(2) + write(iout,*) i,j + read(iionnucl,*) (catnuclprm(k,j,i),k=1,14) + enddo + enddo + write(*,'(3(5x,a6)11(7x,a6))') "w1 ","w2 ","epslj ","pis1 ", & + "sigma0","epsi0 ","chi1 ","chip1 ","sig ","b1 ","b2 ", & + "b3 ","b4 ","chis1 " + do i=1,ntyp_molec(5) + do j=1,ntyp_molec(2) + write(*,'(3(f10.3,x),11(f12.6,x),a3,2a)') (catnuclprm(k,j,i),k=1,14), & + restyp(i,5),"-",restyp(j,2) + enddo + enddo ! read (iion,*) (vcatprm(k),k=1,ncatprotpram) !---------------------------------------------------- allocate(a0thet(-ntyp:ntyp),theta0(-ntyp:ntyp)) @@ -2679,7 +2699,7 @@ (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) + 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 @@ -3238,9 +3258,9 @@ ! Ions by Aga allocate(alphapolcat(ntyp,ntyp),epsheadcat(ntyp,ntyp),sig0headcat(ntyp,ntyp)) - allocate(sigiso1cat(ntyp,ntyp),rborncat(ntyp,ntyp),sigmap1cat(ntyp,ntyp)) + allocate(sigiso1cat(ntyp,ntyp),rborn1cat(ntyp,ntyp),rborn2cat(ntyp,ntyp),sigmap1cat(ntyp,ntyp)) allocate(sigmap2cat(ntyp,ntyp),sigiso2cat(ntyp,ntyp)) - allocate(chiscat(ntyp,ntyp),wquadcat(ntyp,ntyp),chippcat(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)) @@ -3252,8 +3272,12 @@ 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))) +! 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) + + + if (.not.allocated(ichargecat)) 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 @@ -3268,25 +3292,120 @@ print *,msc(i,5),restok(i,5) enddo ip(5)=0.2 - - do i=1,ntyp - do j=1,ntyp_molec(5) +!DIR$ NOUNROLL + 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), & + 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), & +! 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),(wqdipcat(k,i,j),k=1,2), & +! 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) + + if (chi1cat(i,j).gt.0.9) write (*,*) "WTF ANISO", i,j, chi1cat(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.10) 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,i,j) + write (iout,*) 'w2= ', wqdipcat(2,i,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 @@ -3977,6 +4096,18 @@ istype(i)=istype_temp(i) enddo enddo + if ((itype(1,1).eq.ntyp1).and.itype(2,5).ne.0) then +! I have only ions now dummy atoms in the system + molnum(1)=5 + itype(1,5)=itype(2,5) + itype(1,1)=0 + do i=2,nres + itype(i,5)=itype(i+1,5) + enddo + itype(nres,5)=0 + nres=nres-1 + nres_molec(1)=nres_molec(1)-1 + endif ! if (itype(1,1).eq.ntyp1) then ! nsup=nsup-1 ! nstart_sup=2 @@ -4335,7 +4466,7 @@ endif ! CUTOFFF ON ELECTROSTATICS - call reada(controlcard,"R_CUT_ELE",r_cut_ele,15.0d0) + call reada(controlcard,"R_CUT_ELE",r_cut_ele,25.0d0) call reada(controlcard,"LAMBDA_ELE",rlamb_ele,0.3d0) write(iout,*) "R_CUT_ELE=",r_cut_ele ! Lipidic parameters @@ -4476,6 +4607,7 @@ ! enddo buff_shield=1.0d0 endif + itime_mat=0 return end subroutine read_control !----------------------------------------------------------------------------- @@ -4634,6 +4766,7 @@ print_compon = index(controlcard,"PRINT_COMPON").gt.0 rattle = index(controlcard,"RATTLE").gt.0 preminim=(index(controlcard,'PREMINIM').gt.0) + forceminim=(index(controlcard,'FORCEMINIM').gt.0) write (iout,*) "PREMINIM ",preminim dccart=(index(controlcard,'CART').gt.0) if (preminim) call read_minim @@ -5226,6 +5359,8 @@ open (itube,file=tubename,status='old') call getenv_loc('IONPAR',ionname) open (iion,file=ionname,status='old') + call getenv_loc('IONPAR_NUCL',ionnuclname) + open (iionnucl,file=ionnuclname,status='old') #else open(1,file=pref_orig(:ilen(pref_orig))//'.inp',status='old',& readonly) @@ -5285,6 +5420,8 @@ open (itube,file=tubename,status='old',action='read') call getenv_loc('IONPAR',ionname) open (iion,file=ionname,status='old',action='read') + call getenv_loc('IONPAR_NUCL',ionnuclname) + open (iionnucl,file=ionnuclname,status='old',action='read') #ifndef CRYST_SC call getenv_loc('ROTPARPDB',rotname_pdb)