X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Fenergy_p_new_barrier.F;h=9ea982a4fe1fb05964bc699cd095177aa9ed3528;hb=7f37d24667a4567d7d9bcc3866f982de8127afc3;hp=0d79c8337fb5a1ac7d5997658d45e212fa009bb4;hpb=205c9fe33aded64a13b1c3acce5fec169a6f6b8a;p=unres.git

diff --git a/source/unres/src_MD-M/energy_p_new_barrier.F b/source/unres/src_MD-M/energy_p_new_barrier.F
index 0d79c83..9ea982a 100644
--- a/source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/source/unres/src_MD-M/energy_p_new_barrier.F
@@ -718,7 +718,7 @@ c      enddo
         do i=1,4*nres
           glocbuf(i)=gloc(i,icg)
         enddo
-#define DEBUG
+#undef DEBUG
 #ifdef DEBUG
       write (iout,*) "gloc_sc before reduce"
       do i=1,nres
@@ -747,7 +747,7 @@ c      enddo
         call MPI_Reduce(gloc_scbuf(1,1),gloc_sc(1,1,icg),3*nres,
      &    MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
         time_reduce=time_reduce+MPI_Wtime()-time00
-#define DEBUG
+#undef DEBUG
 #ifdef DEBUG
       write (iout,*) "gloc_sc after reduce"
       do i=1,nres
@@ -4546,7 +4546,8 @@ C
       logical lprn /.false./, lprn1 /.false./
       etheta=0.0D0
       do i=ithet_start,ithet_end
-        if (itype(i-1).eq.21) cycle
+        if ((itype(i-1).eq.ntyp1).or.(itype(i-2).eq.ntyp1).or.
+     &(itype(i).eq.ntyp1)) cycle
         dethetai=0.0d0
         dephii=0.0d0
         dephii1=0.0d0
@@ -4556,7 +4557,8 @@ C
           coskt(k)=dcos(k*theti2)
           sinkt(k)=dsin(k*theti2)
         enddo
-        if (i.gt.3 .and. itype(i-2).ne.21) then
+C        if (i.gt.3) then
+        if (i.gt.3 .and. itype(imax0(i-3,1)).ne.ntyp1) then
 #ifdef OSF
           phii=phi(i)
           if (phii.ne.phii) phii=150.0
@@ -4570,13 +4572,13 @@ C
           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
           enddo 
         endif
-        if (i.lt.nres .and. itype(i).ne.21) then
+        if ((i.lt.nres).and. itype(i+1).ne.ntyp1) then
 #ifdef OSF
           phii1=phi(i+1)
           if (phii1.ne.phii1) phii1=150.0
@@ -4591,7 +4593,7 @@ C
           enddo
         else
           phii1=0.0d0
-          ityp3=nthetyp+1
+          ityp3=ithetyp(itype(i))
           do k=1,nsingle
             cosph2(k)=0.0d0
             sinph2(k)=0.0d0
@@ -4701,6 +4703,8 @@ C
      &   i,theta(i)*rad2deg,phii*rad2deg,
      &   phii1*rad2deg,ethetai
         etheta=etheta+ethetai
+        if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
+     &      'ebend',i,ethetai
         if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*dephii
         if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*dephii1
         gloc(nphi+i-2,icg)=wang*dethetai