Commit 1f4c5c53 authored by peastman's avatar peastman
Browse files

Include a comment at the top of PDB files

parent 61cb61fd
...@@ -36,7 +36,8 @@ import sys ...@@ -36,7 +36,8 @@ import sys
import math import math
import xml.etree.ElementTree as etree import xml.etree.ElementTree as etree
from copy import copy from copy import copy
from simtk.openmm import Vec3 from datetime import date
from simtk.openmm import Vec3, Platform
from simtk.openmm.app.internal.pdbstructure import PdbStructure from simtk.openmm.app.internal.pdbstructure import PdbStructure
from simtk.openmm.app import Topology from simtk.openmm.app import Topology
from simtk.unit import nanometers, angstroms, is_quantity, norm, Quantity from simtk.unit import nanometers, angstroms, is_quantity, norm, Quantity
...@@ -242,6 +243,7 @@ class PDBFile(object): ...@@ -242,6 +243,7 @@ class PDBFile(object):
- topology (Topology) The Topology defining the molecular system being written - topology (Topology) The Topology defining the molecular system being written
- file (file=stdout) A file to write the file to - file (file=stdout) A file to write the file to
""" """
print >>file, "REMARK 1 CREATED WITH OPENMM %s, %s" % (Platform.getOpenMMVersion(), str(date.today()))
boxSize = topology.getUnitCellDimensions() boxSize = topology.getUnitCellDimensions()
if boxSize is not None: if boxSize is not None:
size = boxSize.value_in_unit(angstroms) size = boxSize.value_in_unit(angstroms)
......
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