From dfae336e68891269c7538ea1c8d65f6922d7e9b7 Mon Sep 17 00:00:00 2001 From: Cezary Czaplewski Date: Thu, 22 Mar 2018 15:28:42 +0100 Subject: [PATCH] wham cluster ignores missing dat file for wdfab=0 --- source/cluster/wham/src/dfa.F | 3 ++- source/wham/src/dfa.F | 3 +++ 2 files changed, 5 insertions(+), 1 deletion(-) diff --git a/source/cluster/wham/src/dfa.F b/source/cluster/wham/src/dfa.F index 00cf12c..8bd0c35 100644 --- a/source/cluster/wham/src/dfa.F +++ b/source/cluster/wham/src/dfa.F @@ -74,7 +74,7 @@ C include 'COMMON.IOUNITS' include 'COMMON.CHAIN' include 'COMMON.DFA' - + include 'COMMON.FFIELD' C NOTE THAT FILENAMES are FIXED, CURRENTLY!! C THIS SHOULD BE MODIFIED!! @@ -236,6 +236,7 @@ C write(*,*) 'READ NEI:',i,j,fnei(i,j) C END OF NEIGHBORING CA C READ BETA RESTRAINT + if (wdfa_beta.eq.0.0) return open(iodfa, file='beta_dfa.dat',status='old',err=39) goto 40 39 write(iout,'(a)') 'Error opening beta_dfa.dat file' diff --git a/source/wham/src/dfa.F b/source/wham/src/dfa.F index 00cf12c..381afa3 100644 --- a/source/wham/src/dfa.F +++ b/source/wham/src/dfa.F @@ -71,9 +71,11 @@ C read fragment informations C implicit real*8 (a-h,o-z) include 'DIMENSIONS' + include 'DIMENSIONS.ZSCOPT' include 'COMMON.IOUNITS' include 'COMMON.CHAIN' include 'COMMON.DFA' + include 'COMMON.FFIELD' C NOTE THAT FILENAMES are FIXED, CURRENTLY!! @@ -236,6 +238,7 @@ C write(*,*) 'READ NEI:',i,j,fnei(i,j) C END OF NEIGHBORING CA C READ BETA RESTRAINT + if (wdfa_beta.eq.0.0) return open(iodfa, file='beta_dfa.dat',status='old',err=39) goto 40 39 write(iout,'(a)') 'Error opening beta_dfa.dat file' -- 1.7.9.5