X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fio_config.F90;h=052bde48dd880618d8270a7b67eb6def3f304e80;hb=f458de69c692cc132fdb9adfa1a130fc33b35782;hp=626d03f950f6d1f7806f25cf89bc9d1f219c0188;hpb=a25c7f552431c3edd22800ac5a91a028f0f5e996;p=unres4.git diff --git a/source/unres/io_config.F90 b/source/unres/io_config.F90 index 626d03f..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 @@ -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 @@ -3272,9 +3292,10 @@ 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), & @@ -3295,6 +3316,8 @@ (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 @@ -3334,6 +3357,7 @@ 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 @@ -3343,7 +3367,7 @@ do i=1,ntyp do j=1,ntyp_molec(5) - if (i.eq.1) then + if (i.eq.10) then write (iout,*) 'i= ', i, ' j= ', j write (iout,*) 'epsi0= ', epscat(i,j) write (iout,*) 'sigma0= ', sigmacat(i,j) @@ -3368,8 +3392,8 @@ 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,*) 'w1= ', wqdipcat(1,i,j) + write (iout,*) 'w2= ', wqdipcat(2,i,j) write (iout,*) 'debaykapcat(i,j)= ', debaykapcat(1,j) endif @@ -4072,6 +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 @@ -4430,7 +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 @@ -4571,6 +4607,7 @@ ! enddo buff_shield=1.0d0 endif + itime_mat=0 return end subroutine read_control !----------------------------------------------------------------------------- @@ -4729,6 +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 @@ -5321,6 +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) @@ -5380,6 +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)