X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fio_config.F90;h=61cb7b474b80e9ffbc68a6808efb912211efd6dc;hb=94d31d7bcffc5412d9a88a0aef46b68349b60cf3;hp=eed8a111cfb501f40d73ff3af9690695a6b39384;hpb=dacd7cb1d5f105094518f9d3b1428287fa9435f0;p=unres4.git diff --git a/source/unres/io_config.F90 b/source/unres/io_config.F90 index eed8a11..61cb7b4 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)) @@ -3257,7 +3277,7 @@ if (.not.allocated(chi2cat)) allocate(chi2cat(ntyp1,ntyp1)) !(ntyp,ntyp) - allocate (ichargecat(ntyp_molec(5))) + 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 @@ -5336,6 +5356,8 @@ 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) @@ -5395,6 +5417,8 @@ 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)