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"""
This module defines a widget used for visualization of trajectories.
"""
__all__=('TrajWidget','SetTimeUnit','AddTrajectory','RemoveTrajectory','SetSpeed','ReleaseGfxEntity','FixGfxEntity')
#-------------------------------------------------------------------------------
# This file is part of the OpenStructure project <www.openstructure.org>
#
# Copyright (C) 2008-2020 by the OpenStructure authors
#
# This library is free software; you can redistribute it and/or modify it under
# the terms of the GNU Lesser General Public License as published by the Free
# Software Foundation; either version 3.0 of the License, or (at your option)
# any later version.
# This library is distributed in the hope that it will be useful, but WITHOUT
# ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS
# FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more
# details.
#
# You should have received a copy of the GNU Lesser General Public License
# along with this library; if not, write to the Free Software Foundation, Inc.,
# 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA
#-------------------------------------------------------------------------------
import PyQt5 as _PyQt5
from PyQt5.QtCore import Qt as _Qt
from PyQt5.QtWidgets import QWidget as _QWidget
from PyQt5.QtWidgets import QLabel as _QLabel
from PyQt5.QtWidgets import QPushButton as _QPushButton
import ost as _ost
import math as _math
class TrajWidget(_QWidget):
def __init__(self, trajlist=None, golist=None, parent=None,ref_index=0):
_QWidget.__init__(self, parent, _Qt.Tool)
self.setFocusPolicy(_Qt.ClickFocus)
self.ref_index_=ref_index
self.trajlist_=trajlist
self.golist_=golist
self.ehlist_=[go.GetView().handle for go in self.golist_]
self.index_dict={}
self.fix_dict={}
self.modifiers=None
for i,go in enumerate(self.golist_):
self.index_dict[go.name]=i
vb=_PyQt5.QtWidgets.QVBoxLayout()
hb=_PyQt5.QtWidgets.QHBoxLayout()
hb1=_PyQt5.QtWidgets.QHBoxLayout()
hb2=_PyQt5.QtWidgets.QHBoxLayout()
hb3=_PyQt5.QtWidgets.QHBoxLayout()
hb4=_PyQt5.QtWidgets.QHBoxLayout()
self.callback=None
self._slider=_PyQt5.QtWidgets.QSlider(self)
self._slider.setOrientation(_Qt.Horizontal)
self._speed_slider=_PyQt5.QtWidgets.QSlider(self)
self._speed_slider.setOrientation(_Qt.Horizontal)
self._speedLabel=_QLabel(self)
self._speedLabel.setText('Speed:')
self._speedLabel.setAlignment(_Qt.AlignLeft)
self._play=_PyQt5.QtWidgets.QToolButton(self)
self._repeat=_PyQt5.QtWidgets.QCheckBox(self)
self._frame=_QLabel(self)
self._frameNo=_QLabel(self)
self._frameEnd=_QLabel(self)
self._repeat.setText('Repeat')
self._slider.setTracking(True)
self._play.setText('Play')
self._play.setCheckable(True)
self._frame.setText('Frame: ')
self._frameNo.setNum(0)
self._frameNo.setAlignment(_Qt.AlignRight)
self._frameEnd.setAlignment(_Qt.AlignLeft)
self._timeLabel=_QLabel(self)
self._timeNo=_QLabel(self)
self._timeEnd=_QLabel(self)
self._timeUnit=_QLabel(self)
self._timeLabel.setText('Time: ')
self._timeNo.setNum(0)
self._timeNo.setAlignment(_Qt.AlignRight)
self._timeEnd.setAlignment(_Qt.AlignLeft)
self._timeUnit.setAlignment(_Qt.AlignLeft)
self._speed_slider.setTracking(True)
self._speed_slider_min=-50
self._speed_slider_max=-10
self._speed_slider.setRange(self._speed_slider_min,self._speed_slider_max)
self._right_arrow=_QPushButton(">")
self._right_arrow2=_QPushButton(">>")
self._right_end=_QPushButton(">|")
self._left_arrow=_QPushButton("<")
self._left_arrow2=_QPushButton("<<")
self._left_end=_QPushButton("|<")
self._align_selection=_PyQt5.QtWidgets.QLineEdit()
self._align=_QPushButton("Align")
self._align_label=_QLabel(self)
self._align_label.setText('Selection:')
self._ref_entity_selection=_PyQt5.QtWidgets.QComboBox()
for go in self.golist_:self._ref_entity_selection.addItem(go.name)
self._ref_entity_selection_label=_QLabel(self)
self._ref_entity_selection_label.setText('Ref. Entity:')
hb.addWidget(self._play)
hb.addWidget(self._repeat)
hb.addWidget(self._ref_entity_selection_label)
hb.addWidget(self._ref_entity_selection)
hb1.addWidget(self._left_end)
hb1.addWidget(self._left_arrow2)
hb1.addWidget(self._left_arrow)
hb1.addWidget(self._right_arrow)
hb1.addWidget(self._right_arrow2)
hb1.addWidget(self._right_end)
hb2.addWidget(self._frame)
hb2.addWidget(self._frameNo)
hb2.addWidget(self._frameEnd)
hb2.addWidget(self._timeLabel)
hb2.addWidget(self._timeNo)
hb2.addWidget(self._timeEnd)
hb2.addWidget(self._timeUnit)
hb3.addWidget(self._speedLabel)
hb3.addWidget(self._speed_slider)
hb4.addWidget(self._align_label)
hb4.addWidget(self._align_selection)
hb4.addWidget(self._align)
self.setLayout(vb)
vb.addLayout(hb)
vb.addLayout(hb1)
vb.addWidget(self._slider)
vb.addLayout(hb2)
vb.addLayout(hb3)
vb.addLayout(hb4)
self._SetSpeedSliderPos(self._speed_slider_min+0.5*(self._speed_slider_max-self._speed_slider_min))
self._play.toggled.connect(self._TogglePlay)
self._slider.valueChanged.connect(self._SliderValueChanged)
self._speed_slider.valueChanged.connect(self._SpeedSliderValChanged)
self._right_end.clicked.connect(self._RightEndClicked)
self._right_arrow2.clicked.connect(self._Right2Clicked)
self._right_arrow.clicked.connect(self._RightClicked)
self._left_arrow2.clicked.connect(self._Left2Clicked)
self._left_arrow.clicked.connect(self._LeftClicked)
self._left_end.clicked.connect(self._LeftEndClicked)
self._align.clicked.connect(self._AlignClicked)
self._ref_entity_selection.currentIndexChanged.connect(self._EntitySelected)
self._slider.setMinimum(0)
self.frame_number_=self.traj_.GetFrameCount()-1
self.timestep_=self.traj_.GetDelta()
self.SetTimeUnit('ns')
self.SetReferenceIndex(0)
def _p2u(self,u):
if u=="s":
return 1.0e-12
elif u=="ms":
return 1.0e-9
elif u=="us":
return 1.0e-6
elif u=="ns":
return 1.0e-3
elif u=="ps":
return 1.0
elif u=="fs":
return 1.0e3
raise RuntimeError("expected one of s,ms,us,ns,ps or fs for unit")
def SetTimeUnit(self,u):
self._time_prefactor=self._p2u(u)
self._timeEnd.setText('/ '+ str((self.frame_number_-1)*self.timestep_*self._time_prefactor))
self._timeNo.setNum(self.current_frame*self.timestep_*self._time_prefactor)
self._timeUnit.setText('['+u+']')
def _SetSpeedSliderPos(self,pos):
self._speed_slider.setSliderPosition(pos)
self._SpeedSliderValChanged(pos)
def _SpeedSliderValChanged(self,speed_pos):
self.time=_math.exp(-0.15*speed_pos)
if self._play.isChecked():
self._TogglePlay(False)
self._TogglePlay(True)
def _SetTime(self,t):
self.time=t
self._speed_slider.setSliderPosition(-1./0.15*_math.log(t))
if self._play.isChecked():
self._TogglePlay(False)
self._TogglePlay(True)
def _SliderValueChanged(self, pos):
self.current_frame=pos
for traj,go in zip(self.trajlist_,self.golist_):
if go.name in self.fix_dict:continue
traj.CopyFrame(self.current_frame)
go.UpdatePositions()
def _GetCurrentFrame(self):
return self._slider.sliderPosition()
def _SetCurrentFrame(self, pos):
if self._slider.maximum()<pos:
if self._repeat.isChecked():
pos=0
else:
pos=self._slider.maximum()
self._slider.setSliderPosition(pos)
self._frameNo.setNum(pos)
self._timeNo.setNum(pos*self.timestep_*self._time_prefactor)
current_frame=property(_GetCurrentFrame, _SetCurrentFrame)
def _GetReferenceTraj(self):
return self.trajlist_[self.ref_index_]
traj_=property(_GetReferenceTraj)
def timerEvent(self, event):
#if self.callback:
# self.callback(self.golist_)
self.current_frame+=1
for go in self.golist_:
if go.name in self.fix_dict:continue
go.BlurSnapshot()
go.UpdatePositions()
def _TogglePlay(self, playing):
if playing:
self.timer_id_=self.startTimer(self.time)
else:
self.killTimer(self.timer_id_)
def _LeftClicked(self):
if self.current_frame>0:
self.current_frame-=1
def _RightClicked(self):
if self.current_frame<self.frame_number_-1:
self.current_frame+=1
def _Left2Clicked(self):
if self.current_frame>=10:
self.current_frame-=10
def _Right2Clicked(self):
if self.current_frame<self.frame_number_-10:
self.current_frame+=10
def _LeftEndClicked(self):
if self.current_frame>0:
self.current_frame=0
def _RightEndClicked(self):
if self.current_frame<self.frame_number_-1:
self.current_frame=self.frame_number_-1
def _AlignClicked(self):
ref_eh=self.ehlist_[self.ref_index_]
ref_v=ref_eh.Select(str(self._align_selection.text()))
if ref_v.GetAtomCount()<=3:
print('not enough atoms for alignment')
return
for i,t,eh in zip(list(range(len(self.trajlist_))),self.trajlist_,self.ehlist_):
t=_ost.mol.alg.SuperposeFrames(t,eh.Select(str(self._align_selection.text())),ref_v)
self.trajlist_[i]=t
def _SetBlur(self, blur):
for go in self.golist_:
go.SetBlur(blur)
def _GetBlur(self):
return self.gfx_entity.GetBlur()
blur=property(_GetBlur, _SetBlur)
def SetReferenceIndex(self,ref_index):
if type(ref_index)==type(''):
self.ref_index_=self.index_dict[ref_index]
else:
self.ref_index_=ref_index
self.frame_number_=self.traj_.GetFrameCount()
self.timestep_=self.traj_.GetDelta()
self._slider.setMaximum(self.frame_number_-1)
self._frameEnd.setText('/ '+ str(self.frame_number_-1))
self._timeEnd.setText('/ '+ str((self.frame_number_-1)*self.timestep_*self._time_prefactor))
self._ref_entity_selection.setCurrentIndex(self.ref_index_)
def _EntitySelected(self,index):
ref_index=self.index_dict[str(self._ref_entity_selection.currentText())]
self.SetReferenceIndex(ref_index)
def keyPressEvent(self, event):
key=event.key()
if event.modifiers()==_Qt.ControlModifier:
self.modifiers=event.modifiers()
if self.modifiers==_Qt.ControlModifier:
if key==_Qt.Key_Left:
self._Left2Clicked()
elif key==_Qt.Key_Right:
self._Right2Clicked()
else:
if key==_Qt.Key_Left:
self._LeftClicked()
elif key==_Qt.Key_Right:
self._RightClicked()
elif key==_Qt.Key_Space:
self._play.setChecked(not self._play.isChecked())
else:
_QWidget.keyPressEvent(self, event)
def keyReleaseEvent(self, event):
if event.key()==_Qt.Key_Control:
self.modifiers=None
else:
_QWidget.keyPressEvent(self, event)
def FixGfxEntity(self,index,frame_number=None):
if not frame_number:frame_number=self.current_frame
if type(index)==type(''):
self.fix_dict[index]=frame_number
i=self.index_dict[index]
else:
i=index
self.fix_dict[self.golist_[i].name]=frame_number
self.trajlist_[i].CopyFrame(frame_number)
self.golist_[i].UpdatePositions()
def ReleaseGfxEntity(self,index):
if type(index)==type(''):self.fix_dict.pop(index)
else:self.fix_dict.pop(self.golist_[index].name)
def AddTrajectory(self,traj,go):
self.trajlist_.append(traj)
self.golist_.append(go)
self.ehlist_.append(go.GetView().handle)
self.index_dict[go.name]=len(self.golist_)-1
def RemoveTrajectory(self,index):
if type(index)==type(''):
index=self.index_dict[index]
self.trajlist_.pop(index)
self.golist_.pop(index)
self.ehlist_.pop(index)
def SetSpeed(self,val):
#Value should be between 0 and 1
if not (val<=1. and val >=0.):
print('Speed should be set between 0 and 1')
return
else:
val=self._speed_slider_min-val*(self._speed_slider_min-self._speed_slider_max)
self._SetSpeedSliderPos(val)
print(val)
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