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--- 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
|
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