X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;ds=sidebyside;f=source%2Fwham%2Fsrc-M%2Fenergy_p_new.F;h=2c40d287b060a928c69452908b30c6b190f9f43a;hb=5571adbf2704f5c3a4a9eee84b7e43c6bb51e41c;hp=a98fe50583fa123e3a076fab9461c7fee92ea520;hpb=dc8aad4b659fef3940a18037dc98775344242ce3;p=unres.git

diff --git a/source/wham/src-M/energy_p_new.F b/source/wham/src-M/energy_p_new.F
index a98fe50..2c40d28 100644
--- a/source/wham/src-M/energy_p_new.F
+++ b/source/wham/src-M/energy_p_new.F
@@ -189,11 +189,9 @@ c detecting NaNQ
 #ifdef MPL
 c     endif
 #endif
-#define DEBUG
 #ifdef DEBUG
       call enerprint(energia,fact)
 #endif
-#undef DEBUG
       if (calc_grad) then
 C
 C Sum up the components of the Cartesian gradient.
@@ -2019,12 +2017,12 @@ cd      write (iout,*) 'iatel_s=',iatel_s,' iatel_e=',iatel_e
         gcorr_loc(i)=0.0d0
       enddo
       do i=iatel_s,iatel_e
-           if (i.le.1) cycle
+cAna           if (i.le.1) cycle
            if (itype(i).eq.ntyp1.or. itype(i+1).eq.ntyp1
-     &  .or. ((i+2).gt.nres)
-     &  .or. ((i-1).le.0)
-     &  .or. itype(i+2).eq.ntyp1
-     &  .or. itype(i-1).eq.ntyp1
+cAna     &  .or. ((i+2).gt.nres)
+cAna     &  .or. ((i-1).le.0)
+cAna     &  .or. itype(i+2).eq.ntyp1
+cAna     &  .or. itype(i-1).eq.ntyp1
      &) cycle
 C         endif
         if (itel(i).eq.0) goto 1215
@@ -2046,12 +2044,12 @@ C         endif
         num_conti=0
 C        write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
         do j=ielstart(i),ielend(i)
-          if (j.le.1) cycle
+cAna          if (j.le.1) cycle
           if (itype(j).eq.ntyp1 .or. itype(j+1).eq.ntyp1
-     & .or.((j+2).gt.nres)
-     & .or.((j-1).le.0)
-     & .or.itype(j+2).eq.ntyp1
-     & .or.itype(j-1).eq.ntyp1
+cAna     & .or.((j+2).gt.nres)
+cAna     & .or.((j-1).le.0)
+cAna     & .or.itype(j+2).eq.ntyp1
+cAna     & .or.itype(j-1).eq.ntyp1
      &) cycle
           if (itel(j).eq.0) goto 1216
           ind=ind+1
@@ -4172,7 +4170,7 @@ c     write (*,'(a,i2)') 'EBEND ICG=',icg
 c      write (iout,*) ithet_start,ithet_end
       do i=ithet_start,ithet_end
 C        if (itype(i-1).eq.ntyp1) cycle
-        if (i.le.2) cycle
+c        if (i.le.2) cycle
         if ((itype(i-1).eq.ntyp1).or.itype(i-2).eq.ntyp1
      &  .or.itype(i).eq.ntyp1) cycle
 C Zero the energy function and its derivative at 0 or pi.
@@ -4195,7 +4193,7 @@ C Zero the energy function and its derivative at 0 or pi.
           y(2)=0.0D0
           else
 
-        if (i.gt.3 .and. itype(i-3).ne.ntyp1) then
+        if (i.gt.3 .and. itype(max0(i-3,1)).ne.ntyp1) then
 #ifdef OSF
           phii=phi(i)
 c          icrc=0
@@ -4456,7 +4454,7 @@ C
       etheta=0.0D0
 c      write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1)
       do i=ithet_start,ithet_end
-        if (i.eq.2) cycle
+c        if (i.eq.2) cycle
 c        print *,i,itype(i-1),itype(i),itype(i-2)
         if ((itype(i-1).eq.ntyp1).or.(itype(i-2).eq.ntyp1)
      &  .or.(itype(i).eq.ntyp1)) cycle
@@ -4473,7 +4471,7 @@ C In current verion the ALL DUMMY ATOM POTENTIALS ARE OFF
           coskt(k)=dcos(k*theti2)
           sinkt(k)=dsin(k*theti2)
         enddo
-        if (i.gt.3 .and. itype(i-3).ne.ntyp1) then
+        if (i.gt.3 .and. itype(max0(i-3,1)).ne.ntyp1) then
 #ifdef OSF
           phii=phi(i)
           if (phii.ne.phii) phii=150.0
@@ -4487,7 +4485,7 @@ C In current verion the ALL DUMMY ATOM POTENTIALS ARE OFF
           enddo
         else
           phii=0.0d0
-          ityp1=nthetyp+1
+          ityp1=ithetyp(itype(i-2))
           do k=1,nsingle
             cosph1(k)=0.0d0
             sinph1(k)=0.0d0
@@ -4508,7 +4506,7 @@ C In current verion the ALL DUMMY ATOM POTENTIALS ARE OFF
           enddo
         else
           phii1=0.0d0
-          ityp3=nthetyp+1
+          ityp3=ithetyp(itype(i))
           do k=1,nsingle
             cosph2(k)=0.0d0
             sinph2(k)=0.0d0