adam's update

[unres.git] / source / unres / src-HCD-5D / energy_p_new-sep_barrier.F

diff --git a/source/unres/src-HCD-5D/energy_p_new-sep_barrier.F b/source/unres/src-HCD-5D/energy_p_new-sep_barrier.F
index c7babd5..253dd88 100644 (file)
--- a/source/unres/src-HCD-5D/energy_p_new-sep_barrier.F
+++ b/source/unres/src-HCD-5D/energy_p_new-sep_barrier.F
@@ -78,7 +78,7 @@ C
       include 'COMMON.SBRIDGE'
       include 'COMMON.NAMES'
       include 'COMMON.IOUNITS'
-      include 'COMMON.CONTACTS'
+c      include 'COMMON.CONTACTS'
       dimension gg(3)
 c      write(iout,*)'Entering ELJ nnt=',nnt,' nct=',nct,' expon=',expon
       evdw=0.0D0
@@ -164,7 +164,7 @@ C
       include 'COMMON.SBRIDGE'
       include 'COMMON.NAMES'
       include 'COMMON.IOUNITS'
-      include 'COMMON.CONTACTS'
+c      include 'COMMON.CONTACTS'
       dimension gg(3)
 c      write(iout,*)'Entering ELJ nnt=',nnt,' nct=',nct,' expon=',expon
       evdw=0.0D0
@@ -1368,7 +1368,11 @@ C
       include 'COMMON.CHAIN'
       include 'COMMON.DERIV'
       include 'COMMON.INTERACT'
+#ifdef FOURBODY
       include 'COMMON.CONTACTS'
+      include 'COMMON.CONTMAT'
+#endif
+      include 'COMMON.CORRMAT'
       include 'COMMON.TORSION'
       include 'COMMON.VECTORS'
       include 'COMMON.FFIELD'
@@ -1442,9 +1446,11 @@ cd      enddo
       eello_turn3=0.0d0
       eello_turn4=0.0d0
       ind=0
+#ifdef FOURBODY
       do i=1,nres
         num_cont_hb(i)=0
       enddo
+#endif
 cd      print '(a)','Enter EELEC'
 cd      write (iout,*) 'iatel_s=',iatel_s,' iatel_e=',iatel_e
       do i=1,nres
@@ -1481,7 +1487,9 @@ C     &  .or. itype(i+4).eq.ntyp1
         num_conti=0
         call eelecij_scale(i,i+2,ees,evdw1,eel_loc)
         if (wturn3.gt.0.0d0) call eturn3(i,eello_turn3)
+#ifdef FOURBODY
         num_cont_hb(i)=num_conti
+#endif
       enddo
       do i=iturn4_start,iturn4_end
         if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1
@@ -1505,11 +1513,15 @@ C     &    .or. itype(i-1).eq.ntyp1
           if (ymedi.lt.0) ymedi=ymedi+boxysize
           zmedi=mod(zmedi,boxzsize)
           if (zmedi.lt.0) zmedi=zmedi+boxzsize
+#ifdef FOURBODY
         num_conti=num_cont_hb(i)
+#endif
         call eelecij_scale(i,i+3,ees,evdw1,eel_loc)
         if (wturn4.gt.0.0d0 .and. itype(i+2).ne.ntyp1) 
      &    call eturn4(i,eello_turn4)
+#ifdef FOURBODY
         num_cont_hb(i)=num_conti
+#endif
       enddo   ! i
 c
 c Loop over all pairs of interacting peptide groups except i,i+2 and i,i+3
@@ -1534,8 +1546,10 @@ C     &  .or. itype(i-1).eq.ntyp1
           if (ymedi.lt.0) ymedi=ymedi+boxysize
           zmedi=mod(zmedi,boxzsize)
           if (zmedi.lt.0) zmedi=zmedi+boxzsize
-c        write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
+c        write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend
+#ifdef FOURBODY
         num_conti=num_cont_hb(i)
+#endif
         do j=ielstart(i),ielend(i)
           if (itype(j).eq.ntyp1 .or. itype(j+1).eq.ntyp1
 C     & .or.itype(j+2).eq.ntyp1
@@ -1543,7 +1557,9 @@ C     & .or.itype(j-1).eq.ntyp1
      &) cycle
           call eelecij_scale(i,j,ees,evdw1,eel_loc)
         enddo ! j
+#ifdef FOURBODY
         num_cont_hb(i)=num_conti
+#endif
       enddo   ! i
 c      write (iout,*) "Number of loop steps in EELEC:",ind
 cd      do i=1,nres
@@ -1570,7 +1586,11 @@ C-------------------------------------------------------------------------------
       include 'COMMON.CHAIN'
       include 'COMMON.DERIV'
       include 'COMMON.INTERACT'
+#ifdef FOURBODY
       include 'COMMON.CONTACTS'
+      include 'COMMON.CONTMAT'
+#endif
+      include 'COMMON.CORRMAT'
       include 'COMMON.TORSION'
       include 'COMMON.VECTORS'
       include 'COMMON.FFIELD'
@@ -2249,6 +2269,7 @@ C Remaining derivatives of eello
 
           enddo
           ENDIF
+#ifdef FOURBODY
 C Change 12/26/95 to calculate four-body contributions to H-bonding energy
 c          if (j.gt.i+1 .and. num_conti.le.maxconts) then
           if (wcorr+wcorr4+wcorr5+wcorr6.gt.0.0d0
@@ -2433,6 +2454,7 @@ cgrad                  ghalfm=0.5D0*gggm(k)
               endif  ! num_conti.le.maxconts
             endif  ! fcont.gt.0
           endif    ! j.gt.i+1
+#endif
           if (wturn3.gt.0.0d0 .or. wturn4.gt.0.0d0) then
             do k=1,4
               do l=1,3
@@ -2468,7 +2490,7 @@ C
       include 'COMMON.CHAIN'
       include 'COMMON.DERIV'
       include 'COMMON.INTERACT'
-      include 'COMMON.CONTACTS'
+c      include 'COMMON.CONTACTS'
       include 'COMMON.TORSION'
       include 'COMMON.VECTORS'
       include 'COMMON.FFIELD'