Python System.addMoleculeの例

コード例 #1

ファイル: testSystem.py プロジェクト: choderalab/mmtools

print '##########################################'
print '# Tests of the Topology.System methods #'
print '##########################################'


print "Create a System object from file ...",
s = System()
print "Done."

print "Set the name of the System object to Frank ..." 
s.setName('Frank')
print 'New name:', t.getName()
print "Done."

print "Add a molecule to the System object ..."
s.addMolecule()
print "There are now", s.getNumMolecules(), "molelcules in the Topology."
print "Done."

print "Insert a molecule at position 1 ..."
s.insertMolecule(1)
print "There are now", s.getNumMolecules(), "molecules in the Topology."
print "Done."

print "Delete molecule 0 from the Topology...",
s.delMolecule(0) 
print "Done."



print '#########################################################'

コード例 #2

ファイル: testSystem.py プロジェクト: zhenglz/mmtools

print '##########################################'
print '# Tests of the Topology.System methods #'
print '##########################################'

print "Create a System object from file ...",
s = System()
print "Done."

print "Set the name of the System object to Frank ..."
s.setName('Frank')
print 'New name:', t.getName()
print "Done."

print "Add a molecule to the System object ..."
s.addMolecule()
print "There are now", s.getNumMolecules(), "molelcules in the Topology."
print "Done."

print "Insert a molecule at position 1 ..."
s.insertMolecule(1)
print "There are now", s.getNumMolecules(), "molecules in the Topology."
print "Done."

print "Delete molecule 0 from the Topology...",
s.delMolecule(0)
print "Done."

print '#########################################################'
print '# Tests of the Topology.Topology.Topology methods #'
print '#########################################################'