diff options
Diffstat (limited to 'sci-chemistry/ccp4i/files/6.1.1-refmac.tcl.patch')
| -rw-r--r-- | sci-chemistry/ccp4i/files/6.1.1-refmac.tcl.patch | 59 |
1 files changed, 59 insertions, 0 deletions
diff --git a/sci-chemistry/ccp4i/files/6.1.1-refmac.tcl.patch b/sci-chemistry/ccp4i/files/6.1.1-refmac.tcl.patch new file mode 100644 index 000000000..6d9ed4ca9 --- /dev/null +++ b/sci-chemistry/ccp4i/files/6.1.1-refmac.tcl.patch @@ -0,0 +1,59 @@ +--- ccp4i/tasks/refmac5.tcl 2009-03-13 08:53:52.000000000 +0100 ++++ ccp4i/tasks/refmac5.tcl.new 2009-03-27 08:40:49.093519853 +0100 +@@ -6,7 +6,7 @@ + # A copy of the CCP4 licence can be obtained by writing to the + # CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. + # +-#CCP4i_cvs_Id $Id: refmac5.tcl,v 1.59.2.7 2009/02/02 14:25:03 nds65 Exp $ ++#CCP4i_cvs_Id $Id: refmac5.tcl,v 1.59.2.11 2009/03/26 17:02:41 rmk65 Exp $ + # ====================================================================== + # refmac.tcl -- + # +@@ -48,6 +48,22 @@ + WarningMessage "Input Warning: DelFwt map name not specified. Will use default file name." + } + } ++ ++ # Check to see if need FREER column but it has not been set ++ if { $array(EXCLUDE_FREER) } { ++ if { $array(FREE) == "Unassigned" || $array(FREE) == "" } { ++ WarningMessage "Free R label has not been set." ++ return 0 ++ } ++ } ++ ++ if { $array(MLSC_REF_SET) == "free" } { ++ if { $array(FREE) == "Unassigned" || $array(FREE) == "" } { ++ WarningMessage "You are using free reflections to fit SigmaA but Free R label not set." ++ return 0 ++ } ++ } ++ + + if { $array(MAKE_LIBRARY) != "" } { + append array(INPUT_FILES) " MAKE_LIBRARY" } +@@ -612,6 +628,24 @@ + # If XYZIN set e.g. re-running then initialise chain list + refmac_update_chain_menu $arrayname + ++# catch for ATOM compatibility between 6.1.0 and 6.1.1 ++ catch { ++ if { $array(ATOM) != "" } { ++ set array(NATOMS) 1 ++ set array(ATOM,1) $array(ATOM) ++ set array(ATOM_FP,1) $array(ATOM_FP) ++ set array(ATOM_FPP,1) $array(ATOM_FPP) ++# set array(ATOM,0) $array(ATOM) ++# set array(ATOM_FP,0) $array(ATOM_FP) ++# set array(ATOM_FPP,0) $array(ATOM_FPP) ++ } ++ unset array(ATOM) ++ unset array(ATOM_FP) ++ unset array(ATOM_FPP) ++# have to update PARAM_LIST element too, this may need watching ++ regsub -all -- {ATOM ATOM_FP ATOM_FPP} $array(PARAM_LIST) { } array(PARAM_LIST) ++ } ++ + set array(IFMAPNAME) $preferences(IFMAPNAME) + + # See if Coot package installed and available |