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add AX #51

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merged 3 commits into from
Mar 22, 2024
Merged

add AX #51

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7e9bb8a
add AX
keitaroyam Mar 22, 2024
3f01909
AX: energy type to DUM
keitaroyam Mar 22, 2024
19bf336
add RX
keitaroyam Mar 22, 2024
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22 changes: 22 additions & 0 deletions a/AX.cif
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Original file line number Diff line number Diff line change
@@ -0,0 +1,22 @@
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
AX AX 'unknown anomalous scatterer' NON-POLYMER 1 1 .

data_comp_AX
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
AX AX O DUM 0.000 0.000 0.000 0.000
2 changes: 2 additions & 0 deletions list/mon_lib_list.cif
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Original file line number Diff line number Diff line change
Expand Up @@ -35207,6 +35207,8 @@ CF CF 'CALIFORNIUM ION' NON-POLYMER 1 1 .
RHF RHF 'RHODIUM(II) ION' NON-POLYMER 1 1 .
TA0 TA0 'Tantalum' NON-POLYMER 1 1 .
ZCM ZCM 'CURIUM ION' NON-POLYMER 1 1 .
AX AX 'unknown anomalous scatterer' NON-POLYMER 1 1 .
RX RX 'unknown real scatterer' NON-POLYMER 1 1 .

data_deriv_list
loop_
Expand Down
22 changes: 22 additions & 0 deletions r/RX.cif
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Original file line number Diff line number Diff line change
@@ -0,0 +1,22 @@
data_comp_list
loop_
_chem_comp.id
_chem_comp.three_letter_code
_chem_comp.name
_chem_comp.group
_chem_comp.number_atoms_all
_chem_comp.number_atoms_nh
_chem_comp.desc_level
RX RX 'unknown real scatterer' NON-POLYMER 1 1 .

data_comp_RX
loop_
_chem_comp_atom.comp_id
_chem_comp_atom.atom_id
_chem_comp_atom.type_symbol
_chem_comp_atom.type_energy
_chem_comp_atom.partial_charge
_chem_comp_atom.x
_chem_comp_atom.y
_chem_comp_atom.z
RX RX O DUM 0.000 0.000 0.000 0.000
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