Merge branch 'adasko' into devel

[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 27f9010..bf5c3e7 100644 (file)
--- a/source/wham/src/energy_p_new.F
+++ b/source/wham/src/energy_p_new.F
@@ -4463,16 +4463,24 @@ 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
         gloci2=0.0D0
 C Regular cosine and sine terms
-        do j=1,ntermd_1(itori,itori1,itori2)
+c c       do j=1,ntermd_1(itori,itori1,itori2,iblock)
+c          v1cij=v1c(1,j,itori,itori1,itori2,iblock)
+c          v1sij=v1s(1,j,itori,itori1,itori2,iblock)
+c          v2cij=v1c(2,j,itori,itori1,itori2,iblock)
+c          v2sij=v1s(2,j,itori,itori1,itori2,iblock)
+       do j=1,ntermd_1(itori,itori1,itori2)
           v1cij=v1c(1,j,itori,itori1,itori2)
           v1sij=v1s(1,j,itori,itori1,itori2)
           v2cij=v1c(2,j,itori,itori1,itori2)
           v2sij=v1s(2,j,itori,itori1,itori2)
+
           cosphi1=dcos(j*phii)
           sinphi1=dsin(j*phii)
           cosphi2=dcos(j*phii1)
@@ -4483,7 +4491,12 @@ C Regular cosine and sine terms
           gloci2=gloci2+j*(v2sij*cosphi2-v2cij*sinphi2)
         enddo
         do k=2,ntermd_2(itori,itori1,itori2)
+c        do k=2,ntermd_2(itori,itori1,itori2,iblock)
           do l=1,k-1
+c            v1cdij = v2c(k,l,itori,itori1,itori2,iblock)
+c            v2cdij = v2c(l,k,itori,itori1,itori2,iblock)
+c            v1sdij = v2s(k,l,itori,itori1,itori2,iblock)
+c            v2sdij = v2s(l,k,itori,itori1,itori2,iblock)
             v1cdij = v2c(k,l,itori,itori1,itori2)
             v2cdij = v2c(l,k,itori,itori1,itori2)
             v1sdij = v2s(k,l,itori,itori1,itori2)
@@ -4534,7 +4547,7 @@ 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