Implementation of ions into NARES

[unres4.git] / source / unres / io_config.F90

diff --git a/source/unres/io_config.F90 b/source/unres/io_config.F90
index c37e8a5..61cb7b4 100644 (file)
--- 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
@@ -4585,6 +4605,7 @@
 !      enddo
       buff_shield=1.0d0
       endif
+      itime_mat=0
       return
       end subroutine read_control
 !-----------------------------------------------------------------------------
@@ -5335,6 +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)
@@ -5394,6 +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)