def init_callback(self, start, stop):
MovieCallbacks.init_callback(self, start, stop)
self.ensemble = Amber(self.prmtop, self.trajectory, None, None)
self.frames_done = 0
if self.start > len(self.ensemble) or self.stop > len(self.ensemble):
raise RuntimeError(
"Cannot set start (%d) or stop (%d) greater than length of ensemble (%d)"
% (self.start, self.stop, len(self.ensemble)))
if self.start < 0 or self.stop < 0 or self.start >= stop:
raise RuntimeError(
"Cannot set start (%d) or stop (%d) to less than 0 or start greater than or equil to stop"
% (self.start, self.stop))
self.frames_total = self.stop - self.start
self.molecule = Trajectory.Ensemble(self.ensemble)
self.molecule.CreateMolecule()
self.molecule.LoadFrame(1)
self.molecule.AddMolecule()
self.refmolecule = Trajectory.Ensemble(self.ensemble)
self.refmolecule.CreateMolecule()
self.refmolecule.LoadFrame(1)
self.refmolecule.AddMolecule()
Midas.turn("x", -25)
Midas.turn("z", 25)
Midas.turn("y", 40)
Midas.undisplay("#1")
Midas.ribbon("#0")
Midas.undisplay("#0")
Midas.ribcolor("red", "#0:/isHelix")
Midas.ribcolor("blue", "#0:/isSheet")
Midas.window("#1")
Midas.scale(2)
Midas.wait(1)
self.t0 = time.time()
def __init__(self, ensemble, **kw):
self.title = "MD Movie: %s" % ensemble.name
self.ensemble = ensemble
self.model = Trajectory.Ensemble(self.ensemble)
self.model.CreateMolecule()
endFrame = ensemble.endFrame
if endFrame == "pipe":
fn = 1
while True:
replyobj.status("Loading trajectory from pipe:"
" frame %d\n" % fn)
try:
self.model.LoadFrame(fn, makeCurrent=False)
except NoFrameError:
break
fn += 1
replyobj.status("Loading trajectory from pipe: done\n")
endFrame = fn - 1
if ensemble.startFrame == None:
self.startFrame = 1
else:
self.startFrame = ensemble.startFrame
if self.startFrame > len(ensemble):
replyobj.warning("Start frame > number of"
" trajectory frames; changing start"
" frame to 1\n")
self.startFrame = 1
if endFrame == None:
self.endFrame = len(ensemble)
else:
self.endFrame = endFrame
if self.endFrame > len(ensemble):
replyobj.warning("End frame > number of"
" trajectory frames; changing end"
" frame to last frame\n")
self.endFrame = len(ensemble)
self.molTrigID = chimera.triggers.addHandler("Molecule",
self._molTrigCB, None)
self.openOpts = kw
self._inTriggerCB = False
ModelessDialog.__init__(self)
del self.openOpts
chimera.extension.manager.registerInstance(self)
