Planned maintenance on Wednesday, 2021-01-20, 17:00-18:00. Expect some interruptions during that time

Commit 9b09c724 authored by Carl Poelking's avatar Carl Poelking

Test passed.

parent a81250fb
......@@ -140,9 +140,9 @@ def parse(output_file_name):
push(jbe, mol, 'molecule_type_name')
push(jbe, mol, 'number_of_atoms_in_molecule', lambda s: s.As(int))
push_array(jbe, mol, 'atom_in_molecule_name') #TODO
push_array(jbe, mol, 'atom_in_molecule_charge') # TODO
push_array_values(jbe, np.asarray(atom_gid_list), 'atom_in_molecule_to_atom_type_ref') #TODO
push_array(jbe, mol, 'atom_in_molecule_name')
push_array(jbe, mol, 'atom_in_molecule_charge')
push_array_values(jbe, np.asarray(atom_gid_list), 'atom_in_molecule_to_atom_type_ref')
# Global molecule type map
molecule_to_molecule_type = []
for mol in top.molecules:
......@@ -151,7 +151,7 @@ def parse(output_file_name):
n_this_mol = mol['number_of_molecules'].As(int)
for i in range(n_this_mol):
molecule_to_molecule_type.append(type_gid_this_mol)
push_array_values(jbe, np.asarray(molecule_to_molecule_type), 'molecule_to_molecule_type_map') #TODO
push_array_values(jbe, np.asarray(molecule_to_molecule_type), 'molecule_to_molecule_type_map')
# Global atom map
atoms_to_molidx_atomidx = []
......@@ -165,7 +165,7 @@ def parse(output_file_name):
atoms_to_molidx_atomidx.append(molidx_atomidx)
atomidx += 1
molidx += 1
push_array_values(jbe, np.asarray(atoms_to_molidx_atomidx), 'atom_to_molecule') #TODO
push_array_values(jbe, np.asarray(atoms_to_molidx_atomidx), 'atom_to_molecule')
# SAMPLING-METHOD SECTION
with open_section(jbe, 'section_sampling_method'):
......
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