changes in ions

[unres4.git] / source / unres / data / energy_data.F90

diff --git a/source/unres/data/energy_data.F90 b/source/unres/data/energy_data.F90
index 8bfb4dd..8fd85cd 100644 (file)
--- a/source/unres/data/energy_data.F90
+++ b/source/unres/data/energy_data.F90
@@ -404,22 +404,29 @@
 !           sigmap2cat,wquadcat,chicat,chiscat,chippcat,&
 !           epsintabcat,debaykapcat
         integer,dimension(:),allocatable :: ichargecat
-        integer oldion
+!        integer oldion
 
         real(kind=8),dimension(:,:),allocatable :: alphapolcat,&
-           epsheadcat,sig0headcat,sigiso1cat,sigiso2cat,rborncat,&
-           sigmap1cat,sigmap2cat,chiscat,wquadcat,chippcat,&
-           epsintabcat,debaykapcat,chicat,sigmacat, nstatecat, epscat
+           epsheadcat,sig0headcat,sigiso1cat,sigiso2cat,rborn1cat,rborn2cat,&
+           sigmap1cat,sigmap2cat,chis1cat,chis2cat,wquadcat,chipp1cat,chipp2cat,&
+           epsintabcat,debaykapcat,chi1cat,chi2cat,sigmacat, nstatecat, epscat,&
+           aa_aq_cat,bb_aq_cat
 
         real(kind=8),dimension(:,:,:),allocatable :: alphasurcat,&
            alphisocat,wqdipcat,dtailcat,wstatecat
          real(kind=8),dimension(:,:,:,:),allocatable :: dheadcat
-
+          integer,dimension(60000) :: contlistscpi_f,contlistscpj_f
+!         integer :: ifirstrun,ilist_scp_first
 !        real(kind=8),dimension(:,:),allocatable :: alphapol,epshead,&
 !           sig0head,sigiso1,sigiso2,rborn,sigmap1,sigmap2,chis,wquad,chipp,&
 !           epsintab,debaykap
 
 
 !end of ions parameters by Agnieszka Lipska (Ca, K, Na, Mg, Cl)-----------------------
-
+!
+! FRAGMENT FOR INTERACTION LIST
+        integer,dimension(:),allocatable :: newcontlistppi,newcontlistppj,&
+        newcontlisti,newcontlistj,  newcontlistscpi,newcontlistscpj
+        integer :: g_listpp_start,g_listpp_end,g_listscp_start,g_listscp_end,&
+        g_listscsc_start,g_listscsc_end   
       end module energy_data