From: czarek <cezary.czaplewski@ug.edu.pl>
Date: Thu, 17 Feb 2022 09:14:36 +0000 (+0100)
Subject: cluster_wham iss(idssb(k)-nres)+nres
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?p=unres.git;a=commitdiff_plain;h=579923ef5142373a0bb18cb884bc62d6f1f3f277

cluster_wham iss(idssb(k)-nres)+nres
---

diff --git a/source/cluster/wham/src-HCD-5D/energy_p_new.F b/source/cluster/wham/src-HCD-5D/energy_p_new.F
index e969ea3..6286514 100644
--- a/source/cluster/wham/src-HCD-5D/energy_p_new.F
+++ b/source/cluster/wham/src-HCD-5D/energy_p_new.F
@@ -2439,12 +2439,12 @@ C          fac_shield(j)=0.6
           el1=el1*fac_shield(i)**2*fac_shield(j)**2
           el2=el2*fac_shield(i)**2*fac_shield(j)**2
           eesij=(el1+el2)
-          ees=ees+eesij*faclipij2
+          ees=ees+eesij*sss*faclipij2
           else
           fac_shield(i)=1.0
           fac_shield(j)=1.0
           eesij=(el1+el2)
-          ees=ees+eesij*faclipij2
+          ees=ees+eesij*sss*faclipij2
           endif
           evdw1=evdw1+evdwij*sss*faclipij2
 cd          write(iout,'(2(2i3,2x),7(1pd12.4)/2(3(1pd12.4),5x)/)')
diff --git a/source/cluster/wham/src-HCD-5D/read_coords.F b/source/cluster/wham/src-HCD-5D/read_coords.F
index 20abce5..09af6e6 100644
--- a/source/cluster/wham/src-HCD-5D/read_coords.F
+++ b/source/cluster/wham/src-HCD-5D/read_coords.F
@@ -221,11 +221,11 @@ c          call flush(iout)
               do k=1,nss
                 call xdrfint(ixdrf, idssb(k), iret)
                 call xdrfint(ixdrf, jdssb(k), iret)
-                ihpb(k)=iss(idssb(k)-nres)+nres
-                jhpb(k)=iss(jdssb(k)-nres)+nres 
+                ihpb(k)=iss(idssb(k))+nres
+                jhpb(k)=iss(jdssb(k))+nres 
 #ifdef DEBUG
-                write (iout,*) "jj",jj+1," dyn_ss:",idssb(k)-nres,
-     &            jdssb(k)-nres,ihpb(k),jhpb(k)
+                write (iout,*) "jj",jj+1," dyn_ss:",idssb(k),
+     &            jdssb(k),ihpb(k),jhpb(k)
 #endif
               enddo
             else
@@ -262,11 +262,11 @@ c            write (iout,*) "nss",nss
               do k=1,nss
                 call xdrfint(ixdrf, idssb(k), iret)
                 call xdrfint(ixdrf, jdssb(k), iret)
-                ihpb(k)=iss(idssb(k)-nres)+nres
-                jhpb(k)=iss(jdssb(k)-nres)+nres 
+                ihpb(k)=iss(idssb(k))+nres
+                jhpb(k)=iss(jdssb(k))+nres 
 #ifdef DEBUG
-                write (iout,*) "jj",jj+1," dyn_ss:",idssb(k)-nres,
-     &            jdssb(k)-nres,ihpb(k),jhpb(k)
+                write (iout,*) "jj",jj+1," dyn_ss:",idssb(k),
+     &            jdssb(k),ihpb(k),jhpb(k)
 #endif
               enddo
             else
diff --git a/source/unres/src-HCD-5D/readrtns_CSA.F b/source/unres/src-HCD-5D/readrtns_CSA.F
index 969d365..07ccc4f 100644
--- a/source/unres/src-HCD-5D/readrtns_CSA.F
+++ b/source/unres/src-HCD-5D/readrtns_CSA.F
@@ -3066,8 +3066,8 @@ c    &    sigma_odl_temp(maxres,maxres,max_template)
       character*2 kic2
       character*24 model_ki_dist, model_ki_angle
       character*500 controlcard
-      integer ki,i,ii,j,k,l,ii_in_use(maxdim*10),i_tmp,idomain_tmp,
-     & irec,ik,iistart,nres_temp
+      integer ki,i,ii,j,k,l,ii_in_use(maxdim*maxchain),i_tmp,
+     & idomain_tmp,irec,ik,iistart,nres_temp
       integer ilen
       external ilen
       logical liiflag,lfirst