X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc%2Fenergy_p_new.F;h=5cfdcceb396437fcc8ee04e406d85060de91f610;hb=de23d8e8b24537c36712f253d5820dbff8607f89;hp=52bc9a60a52df15188e37edc18758ef8eb625f27;hpb=90a47ba2f9ea5c266c59b225f8505a81d75420d7;p=unres.git

diff --git a/source/wham/src/energy_p_new.F b/source/wham/src/energy_p_new.F
index 52bc9a6..5cfdcce 100644
--- a/source/wham/src/energy_p_new.F
+++ b/source/wham/src/energy_p_new.F
@@ -133,7 +133,7 @@ c      write (iout,*) "ft(6)",fact(6)," evdw",evdw," evdw_t",evdw_t
      & +wcorr6*fact(5)*ecorr6+wturn4*fact(3)*eello_turn4
      & +wturn3*fact(2)*eello_turn3+wturn6*fact(5)*eturn6
      & +wel_loc*fact(2)*eel_loc+edihcnstr+wtor_d*fact(2)*etors_d
-     & +wbond*estr+wsccor*fact(1)*esccor!+ehomology_constr
+     & +wbond*estr+wsccor*fact(1)*esccor+ehomology_constr
      & +wdfa_dist*edfadis+wdfa_tor*edfator+wdfa_nei*edfanei
      & +wdfa_beta*edfabet
 #else
@@ -144,7 +144,7 @@ c      write (iout,*) "ft(6)",fact(6)," evdw",evdw," evdw_t",evdw_t
      & +wcorr6*fact(5)*ecorr6+wturn4*fact(3)*eello_turn4
      & +wturn3*fact(2)*eello_turn3+wturn6*fact(5)*eturn6
      & +wel_loc*fact(2)*eel_loc+edihcnstr+wtor_d*fact(2)*etors_d
-     & +wbond*estr+wsccor*fact(1)*esccor!+ehomology_constr
+     & +wbond*estr+wsccor*fact(1)*esccor+ehomology_constr
      & +wdfa_dist*edfadis+wdfa_tor*edfator+wdfa_nei*edfanei
      & +wdfa_beta*edfabet
 #endif
@@ -5255,6 +5255,11 @@ c   3 = SC...Ca...Ca...SCi
           cosphi=dcos(j*tauangle(intertyp,i))
           sinphi=dsin(j*tauangle(intertyp,i))
           esccor=esccor+v1ij*cosphi+v2ij*sinphi
+#define DEBUG
+#ifdef DEBUG
+          esccor_ii=esccor_ii+v1ij*cosphi+v2ij*sinphi
+#endif
+#undef DEBUG
           gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
         enddo
         gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci
@@ -5267,6 +5272,9 @@ c     &gloc_sc(intertyp,i-3,icg)
      & ,(v2sccor(j,intertyp,itori,itori1),j=1,6)
         gsccor_loc(i-3)=gsccor_loc(i-3)+gloci
        enddo !intertyp
+#ifdef DEBUG
+       write (iout,*) "i",i,(tauangle(j,i),j=1,3),esccor_ii
+#endif
       enddo
 c        do i=1,nres
 c        write (iout,*) "W@T@F",  gloc_sc(1,i,icg),gloc(i,icg)