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This repository was archived by the owner on Dec 2, 2024. It is now read-only.
This repository was archived by the owner on Dec 2, 2024. It is now read-only.

BUG: RigidBody method print_pdb() string format: 1 space instead of 2 between atom number and name #104

Description

@charlestonchas

Identified in ptools branch "develop"
When PDB formatted data is sent to stdout using Rigidbody.print_pdb(), the resulting output is misaligned in the atomname field; the other fields are not affected.

$ grep ATOM correct_format.pdb | head -2

ATOM   2072  N   ASP A   3      -1.055  53.447  37.439  1.00 82.74
ATOM   2073  CA  ASP A   3       0.251  53.605  36.814  1.00 83.67

$ grep ATOM redirected_from_stdout.pdb | head -2

ATOM   2072 N    ASP A   3      -1.055  53.447  37.439  1.00 82.74
ATOM   2073 CA   ASP A   3       0.251  53.605  36.814  1.00 83.67

A sort-of workaround: use ptools function write_pdb(rigidbody, filename) instead of rigidbody.print_pdb()

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