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tsoc
openmm
Commits
f99249f5
Unverified
Commit
f99249f5
authored
May 19, 2026
by
Sai Asish Y
Committed by
GitHub
May 19, 2026
Browse files
docs: document atom-to-particle index correspondence (#5289)
parent
58749d9d
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wrappers/python/openmm/app/forcefield.py
wrappers/python/openmm/app/forcefield.py
+6
-0
wrappers/python/openmm/app/topology.py
wrappers/python/openmm/app/topology.py
+4
-0
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wrappers/python/openmm/app/forcefield.py
View file @
f99249f5
...
@@ -1286,6 +1286,12 @@ class ForceField(object):
...
@@ -1286,6 +1286,12 @@ class ForceField(object):
-------
-------
system
system
the newly created System
the newly created System
Notes
-----
The constructed System contains one particle for each atom in the Topology,
and the particles are in the same order as the atoms. An atom's index in the
Topology is therefore also the index of its corresponding particle in the System.
"""
"""
args
[
'switchDistance'
]
=
switchDistance
args
[
'switchDistance'
]
=
switchDistance
args
[
'flexibleConstraints'
]
=
flexibleConstraints
args
[
'flexibleConstraints'
]
=
flexibleConstraints
...
...
wrappers/python/openmm/app/topology.py
View file @
f99249f5
...
@@ -74,6 +74,10 @@ class Topology(object):
...
@@ -74,6 +74,10 @@ class Topology(object):
pairs are bonded to each other, and the dimensions of the crystallographic unit cell.
pairs are bonded to each other, and the dimensions of the crystallographic unit cell.
Atom and residue names should follow the PDB 3.0 nomenclature for all molecules for which one exists.
Atom and residue names should follow the PDB 3.0 nomenclature for all molecules for which one exists.
When a System is constructed from a Topology (for example with ForceField.createSystem()),
each atom is converted to a corresponding particle in the System. The particles are in the
same order as the atoms, so an atom's index in the Topology is also the index of its particle.
"""
"""
_standardBonds
=
{}
_standardBonds
=
{}
...
...
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