#---------------------------------------------------------------------
proc demo_run { arrayname } {
#---------------------------------------------------------------------
# this procedure is run when user clicks the 'Run' button
# used to check user input and where necessary convert parameters
# to form required by the program run script upvar
#0 $arrayname array
#The labin depends on the INPUT_PHASE mode selected by the user
#Get the 'alias' for the currently selected value of INPUT_PHASE
# and if it matchs "PHASE" then include the phase labels in the labin
if [regexp PHASE [GetValue $arrayname INPUT_PHASE]] {
  set array(LABIN) "FP SIGFP PHIB FOMB"
} else {
set array(LABIN) "FP SIGFP"
}
# procedure must return sucess code (1) for running job to continue
return 1
}
#---------------------------------------------------------------------
proc demo_refine_range { arrayname counter } {
#---------------------------------------------------------------------
#procedure to draw one line of the 'refinement range' extending frame
upvar #0 $arrayname array
CreateLine line \ message "Enter range of residues to refine" \
label "Chain" \
widget CHAIN1 \
label "from residue" \
widget RES1 \
label "to residue" \
widget RES2
}
# procedure to draw task window
#---------------------------------------------------------------------
proc demo_task_window { arrayname } {
#---------------------------------------------------------------------
upvar #0 $arrayname array

if { [CreateTaskWindow $arrayname \
"Task Template" "Template" \ [ list "Required Parameters" \
"Define Protein Ranges to Refine" \
"Crystal Parameters" ] ] == 0 } return

# Set the name of the CCP4 program help file to use
# (set it to refmac because it is most suitable program for this example!)
SetProgramHelpFile "refmac"

#=PROTOCOL==============================================================
OpenFolder protocol

CreateTitleLine line TITLE CreateLine line \
message "Refinement method (REFI TYPE)" \
help refi_type \
label "Do" \
widget REFINE_TYPE \
label "using" \
widget INPUT_PHASE

#=FILES================================================================
OpenFolder file

CreateInputFileLine line \
"Enter input MTZ file name (HKLIN)" \
"MTZ in" \
HKLIN DIR_HKLIN \
-fileout HKLOUT DIR_HKLOUT "_demo" \
-setfileparam space_group_name SPACE_GROUP \
-setfileparam cell_4 CELL_1 \
-setfileparam cell_4 CELL_2 \
-setfileparam cell_4 CELL_3 \
-setfileparam cell_4 CELL_4 \
-setfileparam cell_5 CELL_5 \
-setfileparam cell_6 CELL_6 \
-setfileparam resolution_min EXCLUDE_RESOLUTION_MIN \
-setfileparam resolution_max EXCLUDE_RESOLUTION_MAX

CreateLabinLine line \
"Observed amplitude (FP) and obligatory sigma (SIGFP)" \ HKLIN FP FP [list FP F_P] \
-sigma Sigma SIGFP [list SIGFP SIGF_P SIGP] CreateLabinLine line \
"Input phase (PHIB) and figure of merit (FOMB)" \ HKLIN PHIB PHIB PHIB \
-sigma FOMB FOMB FOMB \
-toggle_display INPUT_PHASE open PHASE

CreateOutputFileLine line \
"Output MTZ File" \
"MTZ out" \
HKLOUT DIR_HKLOUT

CreateInputFileLine line \
"Enter input coordinate file name (XYZIN)" \
"PDB in" \
XYZIN DIR_XYZIN \
-fileout XYZOUT DIR_XYZOUT "_refmac"

CreateOutputFileLine line \
"Output coordinate file" \
"PDB out" \
XYZOUT DIR_XYZOUT

#-----------------------------------------------------
Required parameters

OpenFolder 1
CreateLine line \
message "Number of cycles of refinement (NCYC)" \
help refi_ncyc \
label "Number of refinement cycles" \
widget NCYCLES \
-width 3

CreateLine line \
message "Apply resolution limits (REFI RESOlution)" \
help refi_reso \
widget EXCLUDE_RESOLUTION \
message "Minimum resolution" \
label "Resolution range from minimum" \
widget EXCLUDE_RESOLUTION_MIN \
message "Maximum resolution" \
label " to " \
widget EXCLUDE_RESOLUTION_MAX

#--------------------------------------------------------refinement range

OpenFolder 2
CreateExtendingFrame NRANGES demo_refine_range \
"Define range(s) of residue ranges to refine" \
"Add Residue Range" \
[ list CHAIN1 \
    RES1 \
    RES2 ]
#-------------------------------------------------------------cell parameters

OpenFolder 3 closed
CreateLine line \
message "Space group (default from MTZ) (SYMM)" \
label "Space group" \
widget SPACE_GROUP

CreateLine line \
message "Cell dimensions (default from MTZ) (CELL)" \
label "Cell a" \
widget CELL_1 \
label "b" \
widget CELL_2 \
label "c" \
widget CELL_3 \
label "alpha" \
widget CELL_4 \
label "beta" \
widget CELL_5 \
label "gamma" \
widget CELL_6

}