From 815f0b5749fc24c12b724f5c8e679927a3b1dcd5 Mon Sep 17 00:00:00 2001 From: Cezary Czaplewski Date: Sat, 1 Aug 2015 10:40:37 +0200 Subject: [PATCH] read2sigma - now without this option code works as before --- source/unres/src_MD/readrtns.F | 11 ++++++----- 1 file changed, 6 insertions(+), 5 deletions(-) diff --git a/source/unres/src_MD/readrtns.F b/source/unres/src_MD/readrtns.F index ecbb19f..887e89f 100644 --- a/source/unres/src_MD/readrtns.F +++ b/source/unres/src_MD/readrtns.F @@ -2948,9 +2948,9 @@ c & "rescore(",k,i-1,") =",rescore(k,i-1), c & "rescore(",k,i-2,") =",rescore(k,i-2), c & "rescore(",k,i-3,") =",rescore(k,i-3) - sigma_dih(k,i)=(rescore(k,i)+rescore(k,i-1)+ - & rescore(k,i-2)+rescore(k,i-3))/4.0 -c + sigma_dih(k,i)=rescore(k,i)+rescore(k,i-1)+ + & rescore(k,i-2)+rescore(k,i-3) + if (read2sigma) sigma_dih(k,i)=sigma_dih(k,i)/4.0 c write (iout,*) "Raw sigmas for dihedral angle restraints" c write (iout,'(i5,10(2f8.2,4x))') i,sigma_dih(k,i) c sigma_dih(k,i)=hmscore(k)*rescore(k,i)*rescore(k,i-1)* @@ -2985,8 +2985,9 @@ c write(iout,*) "rescore(",k,i,") =",rescore(k,i), c & "rescore(",k,i-1,") =",rescore(k,i-1), c & "rescore(",k,i-2,") =",rescore(k,i-2) c read (ientin,*) sigma_theta(k,i) ! 1st variant - sigma_theta(k,i)=(rescore(k,i)+rescore(k,i-1)+ - & rescore(k,i-2))/3.0 + sigma_theta(k,i)=rescore(k,i)+rescore(k,i-1)+ + & rescore(k,i-2) + if (read2sigma) sigma_theta(k,i)=sigma_theta(k,i)/3.0 sigma_theta(k,i)=1.0d0/(sigma_theta(k,i)*sigma_theta(k,i)) c sigma_theta(k,i)=hmscore(k)*rescore(k,i)*rescore(k,i-1)* -- 1.7.9.5