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working on proj creation from kvec
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GSASII/GSASIIpwdGUI.py

Lines changed: 23 additions & 9 deletions
Original file line numberDiff line numberDiff line change
@@ -5485,11 +5485,12 @@ def _get_opt_val(opt_name, out):
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resId = G2gd.GetGPXtreeItemId(G2frame, resId, phsnam)
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orgData = copy.deepcopy(data)
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5488-
if Restraints:
5489-
Restraints[phsnam]['Bond']['Bonds'] = []
5490-
Restraints[phsnam]['Angle']['Angles'] = []
5491-
savedRestraints = Restraints[phsnam]
5492-
del Restraints[phsnam]
5488+
item, cookie = G2frame.GPXtree.GetFirstChild(phaseID)
5489+
while item and G2frame.GPXtree.GetItemText(item) != phase_sel:
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item, cookie = G2frame.GPXtree.GetNextChild(phaseID, cookie)
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5492+
# TODO: We can probably refer to the `OnDeletePhase` method defined in
5493+
# `GSASIIdataGUI` to delete the phase.
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54945495
for ir_opt, _ in ir_options:
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print("Processing irrep:", ir_opt)
@@ -5526,10 +5527,23 @@ def _get_opt_val(opt_name, out):
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with open(cif_fn, 'wb') as fl:
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fl.write(out_cif.encode("utf-8"))
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5529-
# TODO: 1. Create project files for each of the CIFs
5530-
# TODO: 2. Keep everything in the current project, only
5531-
# TODO: replacing the phase with the new CIF
5532-
# TODO: 3. Save the project files
5530+
# TODO: Load phase to the project and associate it with the
5531+
# histogram attached to the original phase.
5532+
# Q1: How to find out all the histograms associated with the
5533+
# original phase?
5534+
# Q2: How to load the phase to the project properly?
5535+
5536+
# restore the original saved project
5537+
G2frame.OnFileOpen(None, filename=orgFilName, askSave=False)
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5539+
# reopen tree to the original phase
5540+
def _ShowPhase():
5541+
phId = G2gd.GetGPXtreeItemId(G2frame, G2frame.root, 'Phases')
5542+
G2frame.GPXtree.Expand(phId)
5543+
phId = G2gd.GetGPXtreeItemId(G2frame, phId, phsnam)
5544+
G2frame.GPXtree.SelectItem(phId)
5545+
5546+
wx.CallLater(100, _ShowPhase)
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55345548
info_msg = f'''Done with subgroup output for the selected k-vector.
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Please check output files in the following directory,

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