sigma read from *.sco without 0.5d0*(rescore_tmp+0.5d0)

[unres.git] / source / wham / src / energy_p_new.F

diff --git a/source/wham/src/energy_p_new.F b/source/wham/src/energy_p_new.F
index a954783..a3e2b12 100644 (file)
--- a/source/wham/src/energy_p_new.F
+++ b/source/wham/src/energy_p_new.F
@@ -3182,7 +3182,7 @@ c
       include 'COMMON.SETUP'
       include 'COMMON.NAMES'
 
-      do i=1,19
+      do i=1,max_template
         distancek(i)=9999999.9
       enddo
 
@@ -4103,7 +4103,7 @@ c      write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1)
           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
@@ -5228,6 +5228,7 @@ c      write (iout,*) "EBACK_SC_COR",itau_start,itau_end,nterm_sccor
       esccor=0.0D0
       do i=itau_start,itau_end
         esccor_ii=0.0D0
+        if ((itype(i-2).eq.ntyp1).or.(itype(i-1).eq.ntyp1)) cycle
         isccori=isccortyp(itype(i-2))
         isccori1=isccortyp(itype(i-1))
         phii=phi(i)
@@ -5261,11 +5262,9 @@ c   3 = SC...Ca...Ca...SCi
           cosphi=dcos(j*tauangle(intertyp,i))
           sinphi=dsin(j*tauangle(intertyp,i))
           esccor=esccor+v1ij*cosphi+v2ij*sinphi
-#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
@@ -5605,7 +5604,7 @@ C The system gains extra energy.
 #ifdef DEBUG
               write (iout,*) "ecorr",i,j,i+1,j1,
      &               ehbcorr(i,j,i+1,j1,jj,kk,0.72D0,0.32D0)
-#undef DEBUG
+#endif
               n_corr=n_corr+1
             else if (j1.eq.j) then
 C Contacts I-J and I-(J+1) occur simultaneously.