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Added length & angle for backbone oxygen, converted ORI lists to np.array()

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This commit is contained in:
Joel Wallace 2025-11-28 21:17:58 +00:00
parent 6af9e40f77
commit a37e07998c
1 changed files with 12 additions and 10 deletions
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22
src/geometry/backbone.py
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@ -1,23 +1,25 @@
# Ideal geometry. Angstroms for lengths, degrees for angles.
import numpy as np
# Ideal geometry. Angstroms for lengths, degrees for angles. Engh & Huber parameters
GEO = {
'N_CA_len': 1.46,
'CA_C_len': 1.51,
'C_N_len': 1.33,
'N_H_len': 1.01,
'N_CA_length': 1.46,
'CA_C_length': 1.51,
'C_N_length': 1.33,
'N_H_length': 1.01,
'C_O_length': 1.23,
'N_CA_C_angle': 111.0,
'CA_C_N_angle': 116.0,
'C_N_CA_angle': 122.0,
'C_N_H_angle': 119.0,
'CA_C_O_angle': 121.0,
}
# First residue backbone hardcoded. From 6G4A MET1
ORI = {
'N': [ -17.396, -12.153, -13.987 ],
'CA': [ -16.295, -12.486, -13.259 ],
'C': [ -16.534, -10.993, -13.428 ],
'O': [ -16.891, -10.572, -14.520 ],
'N': np.array([ -17.396, -12.153, -13.987 ]),
'CA': np.array([ -16.295, -12.486, -13.259 ]),
'C': np.array([ -16.534, -10.993, -13.428 ]),
'O': np.array([ -16.891, -10.572, -14.520 ]),
}
if __name__ == "__main__":