From 0554326db3980ec9ef78634d4dc612a56ec2e719 Mon Sep 17 00:00:00 2001 From: Adam Sieradzan Date: Thu, 19 Feb 2015 18:41:51 +0100 Subject: [PATCH] EBE change in prerealese-3.2.1 make dummy atom idependent --- source/unres/src_MD/energy_p_new_barrier.F | 11 +++++++---- 1 file changed, 7 insertions(+), 4 deletions(-) diff --git a/source/unres/src_MD/energy_p_new_barrier.F b/source/unres/src_MD/energy_p_new_barrier.F index a647966..0bcd6f3 100644 --- a/source/unres/src_MD/energy_p_new_barrier.F +++ b/source/unres/src_MD/energy_p_new_barrier.F @@ -4778,6 +4778,8 @@ C logical lprn /.false./, lprn1 /.false./ etheta=0.0D0 do i=ithet_start,ithet_end + if ((itype(i-1).eq.ntyp1).or.(itype(i-2).eq.ntyp1).or. + &(itype(i).eq.ntyp1)) cycle dethetai=0.0d0 dephii=0.0d0 dephii1=0.0d0 @@ -4787,7 +4789,8 @@ C coskt(k)=dcos(k*theti2) sinkt(k)=dsin(k*theti2) enddo - if (i.gt.3) then +C if (i.gt.3) then + if (i.gt.3 .and. itype(i-3).ne.ntyp1) then #ifdef OSF phii=phi(i) if (phii.ne.phii) phii=150.0 @@ -4801,13 +4804,13 @@ C enddo else phii=0.0d0 - ityp1=nthetyp+1 + ityp1=ithetyp(itype(i-2)) do k=1,nsingle cosph1(k)=0.0d0 sinph1(k)=0.0d0 enddo endif - if (i.lt.nres) then + if ((i.lt.nres).and. itype(i+1).ne.ntyp1) then #ifdef OSF phii1=phi(i+1) if (phii1.ne.phii1) phii1=150.0 @@ -4822,7 +4825,7 @@ C enddo else phii1=0.0d0 - ityp3=nthetyp+1 + ityp3=ithetyp(itype(i)) do k=1,nsingle cosph2(k)=0.0d0 sinph2(k)=0.0d0 -- 1.7.9.5