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w_multi_west ibstates fix #387

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Mar 27, 2024
Merged

w_multi_west ibstates fix #387

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10 changes: 9 additions & 1 deletion src/westpa/cli/tools/w_multi_west.py
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Original file line number Diff line number Diff line change
Expand Up @@ -259,12 +259,20 @@ def go(self):
if addition.dtype != istate_dtype:
addition = create_idtype_array(addition)
final_istate_index = np.append(final_istate_index, addition)
final_istate_pcoord = np.append(final_istate_pcoord, west['ibstates/0/istate_pcoord'][:])
final_istate_pcoord = np.append(final_istate_pcoord, west['ibstates/0/istate_pcoord'][:], axis=0)

# Saving them into self.output_file
self.output_file['ibstates/0'].create_dataset('istate_index', data=final_istate_index, dtype=istate_dtype)
self.output_file['ibstates/0'].create_dataset('istate_pcoord', data=final_istate_pcoord)

# Remaking the ibstates index link
master_index_row = self.output_file['ibstates/index'][0]
master_index_row['iter_valid'] = 0
master_index_row['n_bstates'] = len(self.output_file['ibstates/0/bstate_index'])
master_index_row['group_ref'] = self.output_file['ibstates/0'].ref

self.output_file['ibstates/index'][0] = master_index_row

for iter in range(self.niters):
# We have the following datasets in each iteration:
# ibstates, which can now be combined with --ibstates
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