X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fcluster%2Fwham%2Fsrc-HCD-5D%2Fenergy_p_new.F;h=5d07d5db79749520c5530904889c4b22b6c7dd5c;hb=79fd686e9d9aaa23e4fda802ee16379470e961d3;hp=5cc851c69766c8c8ab6b4e984967e004da84d3cf;hpb=b6b1679cfe492bd5b73e03410f82917bd9c3aa7b;p=unres.git

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 5cc851c..5d07d5d 100644
--- a/source/cluster/wham/src-HCD-5D/energy_p_new.F
+++ b/source/cluster/wham/src-HCD-5D/energy_p_new.F
@@ -1775,13 +1775,17 @@ C to calculate the el-loc multibody terms of various order.
 C
 c      write(iout,*) 'SET_MATRICES nphi=',nphi,nres
       do i=3,nres+1
-        if (i.gt. nnt+2 .and. i.lt.nct+2) then
+        ii=ireschain(i-2)
+        if (ii.eq.0) cycle
+        innt=chain_border(1,ii)
+        inct=chain_border(2,ii)
+        if (i.gt. innt+2 .and. i.lt.inct+2) then
           iti = itype2loc(itype(i-2))
         else
           iti=nloctyp
         endif
 c        if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
-        if (i.gt. nnt+1 .and. i.lt.nct+1) then
+        if (i.gt. innt+1 .and. i.lt.inct+1) then
           iti1 = itype2loc(itype(i-1))
         else
           iti1=nloctyp
@@ -1856,6 +1860,19 @@ c        b2tilde(2,i-2)=-b2(2,i-2)
         write (iout,*) 'theta=', theta(i-1)
 #endif
 #else
+        if (i.gt. innt+2 .and. i.lt.inct+2) then
+c        if (i.gt. nnt+2 .and. i.lt.nct+2) then
+          iti = itype2loc(itype(i-2))
+        else
+          iti=nloctyp
+        endif
+c        write (iout,*) "i",i-1," itype",itype(i-2)," iti",iti
+c        if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
+        if (i.gt. nnt+1 .and. i.lt.nct+1) then
+          iti1 = itype2loc(itype(i-1))
+        else
+          iti1=nloctyp
+        endif
 c        if (i.gt. nnt+2 .and. i.lt.nct+2) then
 c          iti = itype2loc(itype(i-2))
 c        else
@@ -4520,6 +4537,10 @@ c
       estr1=0.0d0
 c      write (iout,*) "distchainmax",distchainmax
       do i=nnt+1,nct
+#ifdef FIVEDIAG
+        if (itype(i-1).eq.ntyp1 .or. itype(i).eq.ntyp1) cycle
+        diff = vbld(i)-vbldp0
+#else
         if (itype(i-1).eq.ntyp1 .and. itype(i).eq.ntyp1) cycle
 C          estr1=estr1+gnmr1(vbld(i),-1.0d0,distchainmax)
 C          do j=1,3
@@ -4537,6 +4558,9 @@ C         write(iout,*) i,diff
           diff = vbld(i)-vbldp0
 c          write (iout,*) i,vbld(i),vbldp0,diff,AKP*diff*diff
          endif
+#endif
+        if (energy_dec) write (iout,'(a7,i5,4f7.3)')
+     &     "estr bb",i,vbld(i),vbldp0,diff,AKP*diff*diff
           estr=estr+diff*diff
           do j=1,3
             gradb(j,i-1)=AKP*diff*dc(j,i-1)/vbld(i)
@@ -4555,8 +4579,9 @@ c
           nbi=nbondterm(iti)
           if (nbi.eq.1) then
             diff=vbld(i+nres)-vbldsc0(1,iti)
-C            write (iout,*) i,iti,vbld(i+nres),vbldsc0(1,iti),diff,
-C     &      AKSC(1,iti),AKSC(1,iti)*diff*diff
+            if (energy_dec) write (iout,*) 
+     &      i,iti,vbld(i+nres),vbldsc0(1,iti),diff,
+     &      AKSC(1,iti),AKSC(1,iti)*diff*diff
             estr=estr+0.5d0*AKSC(1,iti)*diff*diff
             do j=1,3
               gradbx(j,i)=AKSC(1,iti)*diff*dc(j,i+nres)/vbld(i+nres)
@@ -10178,16 +10203,21 @@ c
          enddo
          
 c         min_odl=minval(distancek)
-         do kk=1,constr_homology
-          if(l_homo(kk,ii)) then 
-            min_odl=distancek(kk)
-            exit
-          endif
-         enddo
-         do kk=1,constr_homology
-          if(l_homo(kk,ii) .and. distancek(kk).lt.min_odl) 
+         if (nexl.gt.0) then
+           min_odl=0.0d0
+         else
+           do kk=1,constr_homology
+            if(l_homo(kk,ii)) then
+              min_odl=distancek(kk)
+              exit
+            endif
+           enddo
+           do kk=1,constr_homology
+            if(l_homo(kk,ii) .and. distancek(kk).lt.min_odl)
      &              min_odl=distancek(kk)
-         enddo
+           enddo
+         endif
+
 c        write (iout,* )"min_odl",min_odl
 #ifdef DEBUG
          write (iout,*) "ij dij",i,j,dij