Wprowadzenie SCCOR dla wham-M

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

diff --git a/source/wham/src-M/energy_p_new.F b/source/wham/src-M/energy_p_new.F
index d407898..054ac88 100644 (file)
--- a/source/wham/src-M/energy_p_new.F
+++ b/source/wham/src-M/energy_p_new.F
@@ -3072,7 +3072,9 @@ c
       logical energy_dec /.false./
       double precision u(3),ud(3)
       estr=0.0d0
-      write (iout,*) "distchainmax",distchainmax
+C      write (iout,*) "distchainmax",distchainmax
+      estr1=0.0d0
+c      write (iout,*) "distchainmax",distchainmax
       do i=nnt+1,nct
         if (itype(i-1).eq.21 .or. itype(i).eq.21) then
           estr1=estr1+gnmr1(vbld(i),-1.0d0,distchainmax)
@@ -4532,6 +4534,7 @@ c      lprn=.true.
 c      write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor
       esccor=0.0D0
       do i=itau_start,itau_end
+        if ((itype(i-2).eq.ntyp1).or.(itype(i-1).eq.ntyp1)) cycle
         esccor_ii=0.0D0
         isccori=isccortyp(itype(i-2))
         isccori1=isccortyp(itype(i-1))
@@ -4563,12 +4566,14 @@ c   3 = SC...Ca...Ca...SCi
            esccor=esccor+v1ij*cosphi+v2ij*sinphi
            gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
          enddo
-c      write (iout,*) "EBACK_SC_COR",i,esccor,intertyp
+c      write (iout,*) "EBACK_SC_COR",i,v1ij*cosphi+v2ij*sinphi,intertyp,
+c     & nterm_sccor(isccori,isccori1),isccori,isccori1
         gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci
         if (lprn)
      &  write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
      &  restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
-     &  (v1sccor(j,itori,itori1),j=1,6),(v2sccor(j,itori,itori1),j=1,6)
+     &  (v1sccor(j,1,itori,itori1),j=1,6)
+     &  ,(v2sccor(j,1,itori,itori1),j=1,6)
         gsccor_loc(i-3)=gloci
        enddo !intertyp
       enddo