X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc%2Fenergy_p_new.F;h=4b2dc0c617fe1963cd10b97985fa2a0f1f3a6f02;hb=d209eee3dec438628ee9d5a9c990ad9ca9dec1c5;hp=27f9010e803ad201d0282589d15b2f2486ccd980;hpb=1e0d83906c2ef79f58f000e6584d45f5f928d1ce;p=unres.git

diff --git a/source/wham/src/energy_p_new.F b/source/wham/src/energy_p_new.F
index 27f9010..4b2dc0c 100644
--- 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)