Mergowanie adasko do bartek

[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 fe9f889..2b48cf6 100644 (file)
--- a/source/wham/src/energy_p_new.F
+++ b/source/wham/src/energy_p_new.F
@@ -4493,8 +4493,6 @@ c     lprn=.true.
         itori=itortyp(itype(i-2))
         itori1=itortyp(itype(i-1))
         itori2=itortyp(itype(i))
-c        iblock=1
-c        if (iabs(itype(i+1)).eq.20) iblock=2
         phii=phi(i)
         phii1=phi(i+1)
         gloci1=0.0D0
@@ -4512,7 +4510,6 @@ c          v2sij=v1s(2,j,itori,itori1,itori2,iblock)
           v1sij=v1s(1,j,itori,itori1,itori2,iblock)
           v2cij=v1c(2,j,itori,itori1,itori2,iblock)
           v2sij=v1s(2,j,itori,itori1,itori2,iblock)
-
           cosphi1=dcos(j*phii)
           sinphi1=dsin(j*phii)
           cosphi2=dcos(j*phii1)
@@ -4574,13 +4571,12 @@ c        amino-acid residues.
 C Set lprn=.true. for debugging
       lprn=.false.
 c      lprn=.true.
-c      write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor
+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
-CC TU NIE MOZE BYC IABS DO ZMIANY JAK BEDA GOTOWE POTENCJALY AM1
-        isccori=isccortyp(iabs(itype(i-2)))
-        isccori1=isccortyp(iabs(itype(i-1)))
+        isccori=isccortyp((itype(i-2)))
+        isccori1=isccortyp((itype(i-1)))
         phii=phi(i)
 cccc  Added 9 May 2012
 cc Tauangle is torsional engle depending on the value of first digit 
@@ -4597,14 +4593,14 @@ c   2 = Ca...Ca...Ca...SC
 c   3 = SC...Ca...Ca...SCi
         gloci=0.0D0
         if (((intertyp.eq.3).and.((itype(i-2).eq.10).or.
-     &      (itype(i-1).eq.10).or.(itype(i-2).eq.21).or.
-     &      (itype(i-1).eq.21)))
+     &      (itype(i-1).eq.10).or.(itype(i-2).eq.ntyp1).or.
+     &      (itype(i-1).eq.ntyp1)))
      &    .or. ((intertyp.eq.1).and.((itype(i-2).eq.10)
-     &     .or.(itype(i-2).eq.21)))
+     &     .or.(itype(i-2).eq.ntyp1)))
      &    .or.((intertyp.eq.2).and.((itype(i-1).eq.10).or.
-     &      (itype(i-1).eq.21)))) cycle
-        if ((intertyp.eq.2).and.(i.eq.4).and.(itype(1).eq.21)) cycle
-        if ((intertyp.eq.1).and.(i.eq.nres).and.(itype(nres).eq.21))
+     &      (itype(i-1).eq.ntyp1)))) cycle
+        if ((intertyp.eq.2).and.(i.eq.4).and.(itype(1).eq.ntyp1)) cycle
+        if ((intertyp.eq.1).and.(i.eq.nres).and.(itype(nres).eq.ntyp1))
      & cycle
         do j=1,nterm_sccor(isccori,isccori1)
           v1ij=v1sccor(j,intertyp,isccori,isccori1)