X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc%2Fenergy_p_new.F;h=dc42b11bd72a84831a9628af19c7b4822e11bdb7;hb=6afd4863682c2aea9d9b514beab6404c19164a57;hp=5b36cedaae0642bae1cb3add752af41920e73ed6;hpb=f41440fa4f390cce94e937da5973342953d99fbd;p=unres.git

diff --git a/source/wham/src/energy_p_new.F b/source/wham/src/energy_p_new.F
index 5b36ced..dc42b11 100644
--- a/source/wham/src/energy_p_new.F
+++ b/source/wham/src/energy_p_new.F
@@ -3124,14 +3124,9 @@ c
           nbi=nbondterm(iti)
           if (nbi.eq.1) then
             diff=vbld(i+nres)-vbldsc0(1,iti)
-<<<<<<< HEAD
-c            write (iout,*) i,iti,vbld(i+nres),vbldsc0(1,iti),diff,
-c     &      AKSC(1,iti),AKSC(1,iti)*diff*diff
-=======
             if (lprn)
      &      write (iout,*) i,iti,vbld(i+nres),vbldsc0(1,iti),diff,
      &      AKSC(1,iti),AKSC(1,iti)*diff*diff
->>>>>>> aee20d3590dc2913e3a9a4308ce5da7787993a66
             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)
@@ -3595,10 +3590,13 @@ c        call flush(iout)
           enddo
         enddo
 10      continue
-        if (lprn1) write (iout,'(i2,3f8.1,9h ethetai ,f10.5)') 
-     &   i,theta(i)*rad2deg,phii*rad2deg,
+c        lprn1=.true.
+        if (lprn1) write (iout,'(a4,i2,3f8.1,9h ethetai ,f10.5)') 
+     &  'ebe',i,theta(i)*rad2deg,phii*rad2deg,
      &   phii1*rad2deg,ethetai
+c        lprn1=.false.
         etheta=etheta+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
@@ -4603,6 +4601,9 @@ c   3 = SC...Ca...Ca...SCi
           cosphi=dcos(j*tauangle(intertyp,i))
           sinphi=dsin(j*tauangle(intertyp,i))
           esccor=esccor+v1ij*cosphi+v2ij*sinphi
+#ifdef DEBUG
+          esccor_ii=esccor_ii+v1ij*cosphi+v2ij*sinphi
+#endif
           gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
         enddo
         gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci