def minimize(sele='',
iter=500,
grad=0.01,
interval=50,
_setup=1,
_self=cmd):
'''
DESCRIPTION
"fast_minimize" is an unsupported nonfunctional command that may
eventually have something to do with minimization.
'''
from chempy.tinker import realtime
if not sele:
names = _self.get_names("objects")
if not names:
return
sele = names[0]
sele = '(' + sele + ')'
if not int(_setup) or realtime.setup(sele):
_self.async_(realtime.mini, int(iter), float(grad), int(interval),
sele)
else:
print(" minimize: missing parameters, can't continue")
def minimize(*arg):
'''
DESCRIPTION
"fast_minimize" is an unsupported nonfunctional command that may
eventually have something to do with minimization.
'''
from chempy.tinker import realtime
grad = 0.01
iter = 500
interval = 50
la = len(arg)
if not la:
arg = cmd.get_names("objects")
arg = arg[0:1]
la = len(arg)
if la:
sele = "("+arg[0]+")"
if la>1:
iter = int(arg[1])
if la>2:
grad = float(arg[2])
if la>3:
interval = int(arg[3])
if realtime.setup(sele):
t = threading.Thread(target=realtime.mini,args=(iter,grad,interval,arg[0]))
t.setDaemon(1)
t.start()
else:
print " minimize: missing parameters, can't continue"
def minimize(*arg):
'''
DESCRIPTION
"fast_minimize" is an unsupported nonfunctional command that may
eventually have something to do with minimization.
'''
from chempy.tinker import realtime
grad = 0.01
iter = 500
interval = 50
la = len(arg)
if not la:
arg = cmd.get_names("objects")
arg = arg[0:1]
la = len(arg)
if la:
sele = "(" + arg[0] + ")"
if la > 1:
iter = int(arg[1])
if la > 2:
grad = float(arg[2])
if la > 3:
interval = int(arg[3])
if realtime.setup(sele):
t = threading.Thread(target=realtime.mini,
args=(iter, grad, interval, arg[0]))
t.setDaemon(1)
t.start()
else:
print " minimize: missing parameters, can't continue"
def check(selection=None, preserve=0):
'''
DESCRIPTION
"check" is unsupported command that may eventually have something
to do with assigning forcefield parameters to a selection of
atoms.
'''
# This function relies on code that is not currently part of PyMOL/ChemPy
# NOTE: the realtime module relies on code that is not yet part of PyMOL/ChemPy
from chempy.tinker import realtime
if selection is None:
arg = cmd.get_names("objects")
arg = arg[0:1]
if arg:
if len(arg):
selection = arg
if selection is not None:
selection = selector.process(selection)
realtime.assign("(" + selection + ")", int(preserve))
realtime.setup("(" + selection + ")")
def check(selection=None, preserve=0):
'''
DESCRIPTION
"check" is unsupported command that may eventually have something
to do with assigning forcefield parameters to a selection of
atoms.
'''
# This function relies on code that is not currently part of PyMOL/ChemPy
# NOTE: the realtime module relies on code that is not yet part of PyMOL/ChemPy
from chempy.tinker import realtime
if selection==None:
arg = cmd.get_names("objects")
arg = arg[0:1]
if arg:
if len(arg):
selection = arg
if selection!=None:
selection = selector.process(selection)
realtime.assign("("+selection+")",int(preserve))
realtime.setup("("+selection+")")
