1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387
|
import platform
from PyQt5 import QtCore, QtWidgets
from ost import geom, gfx, gui, seq
from ost import settings
from ost import LogError, mol
from ost.bindings import WrappedTMAlign
from ost.bindings import msms
from ost.seq import alg
import ost
from ost.gui.scene.query_editor import QueryEditorWidget,QueryDialog
class SelectRefDialog(QtWidgets.QDialog):
def __init__(self, ent_list, parent=None):
QtWidgets.QDialog.__init__(self, parent)
self.ent_list_ = ent_list
vb = QtWidgets.QVBoxLayout()
self.setLayout(vb)
self.setWindowTitle("Select Reference Object")
self.label = QtWidgets.QLabel("Please Select the Reference Object")
self.list = QtWidgets.QTableWidget(self)
self.list.horizontalHeader().setStretchLastSection(True)
self.list.setColumnCount(2)
self.list.verticalHeader().setVisible(False)
self.list.horizontalHeader().setVisible(False)
self.list.setSelectionBehavior(QtWidgets.QAbstractItemView.SelectRows)
self.list.setSelectionMode(QtWidgets.QAbstractItemView.SingleSelection)
vb.addWidget(self.label)
vb.addWidget(self.list)
self.show_scores = QtWidgets.QCheckBox(self)
self.show_scores.setText("Show Scores")
self.show_scores.setChecked(True)
vb.addWidget(self.show_scores)
self.show_alignment = QtWidgets.QCheckBox(self)
self.show_alignment.setText("Display Alignment")
self.show_alignment.setChecked(False)
vb.addWidget(self.show_alignment)
hb = QtWidgets.QHBoxLayout()
hb.setDirection(QtWidgets.QBoxLayout.LeftToRight)
cancel_btn = QtWidgets.QPushButton("Cancel", self)
load_btn = QtWidgets.QPushButton("Select", self)
hb.addStretch(1)
hb.addWidget(cancel_btn)
hb.addWidget(load_btn)
vb.addItem(hb)
load_btn.setDefault(True)
load_btn.clicked.connect(self.Select)
cancel_btn.clicked.connect(self.reject)
row = 0
for ent in self.ent_list_:
variant = QtCore.QVariant(ent)
self.list.insertRow(row)
new_item = QtWidgets.QTableWidgetItem("%i"%(row+1))
new_item.setFlags(QtCore.Qt.ItemIsSelectable|QtCore.Qt.ItemIsEnabled)
new_item.setData(QtCore.Qt.UserRole,variant)
self.list.setItem(row, 0, new_item)
new_item = QtWidgets.QTableWidgetItem(ent.GetName())
new_item.setFlags(QtCore.Qt.ItemIsSelectable|QtCore.Qt.ItemIsEnabled)
self.list.setItem(row, 1, new_item)
row += 1
self.list.resizeColumnsToContents()
def Select(self):
items = self.list.selectedItems()
for item in items:
if(item.column()==0):
ent = item.data(QtCore.Qt.UserRole)
self.ent_list_.remove(ent)
self.ent_list_.insert(0,ent)
self.accept()
def GetShowScores(self):
return self.show_scores.isChecked()
def GetDisplayAlignment(self):
return self.show_alignment.isChecked()
def GetEntities(self):
return self.ent_list_
class ShowResultDialog(QtWidgets.QDialog):
def __init__(self, ent_list, res_list, parent=None):
QtWidgets.QDialog.__init__(self, parent)
self.ent_list_ = ent_list
vb = QtWidgets.QVBoxLayout()
self.setLayout(vb)
self.setWindowTitle("Alignment result")
self.label = QtWidgets.QLabel("Alignment results with %s as reference"%ent_list[0].GetName())
self.list = QtWidgets.QTableWidget(self)
self.list.horizontalHeader().setStretchLastSection(True)
self.list.setColumnCount(4)
self.list.verticalHeader().setVisible(False)
self.list.setHorizontalHeaderLabels (["Name","RMSD","TMScore",""])
self.list.setSelectionBehavior(QtWidgets.QAbstractItemView.SelectRows)
vb.addWidget(self.label)
vb.addWidget(self.list)
hb = QtWidgets.QHBoxLayout()
hb.setDirection(QtWidgets.QBoxLayout.LeftToRight)
ok_btn = QtWidgets.QPushButton("OK", self)
hb.addStretch(1)
hb.addWidget(ok_btn)
vb.addItem(hb)
ok_btn.setDefault(True)
ok_btn.clicked.connect(self.accept)
for i in range(0, len(res_list)):
self.list.insertRow(i)
new_item = QtWidgets.QTableWidgetItem(ent_list[i+1].GetName())
new_item.setFlags(QtCore.Qt.ItemIsEnabled)
self.list.setItem(i, 0, new_item)
new_item = QtWidgets.QTableWidgetItem("%.2f"%res_list[i].rmsd)
new_item.setFlags(QtCore.Qt.ItemIsEnabled)
self.list.setItem(i, 1, new_item)
new_item = QtWidgets.QTableWidgetItem("%.2f"%res_list[i].tm_score)
new_item.setFlags(QtCore.Qt.ItemIsEnabled)
self.list.setItem(i, 2, new_item)
new_item = QtWidgets.QTableWidgetItem()
new_item.setFlags(QtCore.Qt.ItemIsEnabled)
self.list.setItem(i, 3, new_item)
self.list.resizeColumnsToContents()
class CalculateSurfaceSettingsDialog(QtWidgets.QDialog):
def __init__(self, executable, parent=None):
QtWidgets.QDialog.__init__(self, parent)
vb = QtWidgets.QGridLayout()
self.setLayout(vb)
self.setWindowTitle("MSMS Surface Settings")
msmsexe_label=QtWidgets.QLabel("executable")
self.msmsexe_field=QtWidgets.QLineEdit()
self.msmsexe_field.setText(executable)
msmsexe_browsebutton=QtWidgets.QPushButton("Browse")
vb.addWidget(msmsexe_label, 0, 0)
vb.addWidget(self.msmsexe_field, 0, 1)
vb.addWidget(msmsexe_browsebutton, 0, 2)
surfname_label=QtWidgets.QLabel("surface name")
self.surfname_field=QtWidgets.QLineEdit()
self.surfname_field.setText("surface")
vb.addWidget(surfname_label, 1, 0)
vb.addWidget(self.surfname_field, 1, 1, 1, 2)
density_label=QtWidgets.QLabel("density")
self.density_spinbox=QtWidgets.QSpinBox()
self.density_spinbox.setRange(1, 10)
self.density_spinbox.setValue(4)
vb.addWidget(density_label, 2, 0)
vb.addWidget(self.density_spinbox, 2, 1, 1, 2)
probe_label=QtWidgets.QLabel("probe radius")
self.probe_spinbox=QtWidgets.QDoubleSpinBox()
self.probe_spinbox.setDecimals(1)
self.probe_spinbox.setSingleStep(0.1)
self.probe_spinbox.setRange(0.3, 5.0)
self.probe_spinbox.setValue(1.4)
vb.addWidget(probe_label, 3, 0)
vb.addWidget(self.probe_spinbox, 3, 1, 1, 2)
selection_label=QtWidgets.QLabel("selection")
self.selection_field=QtWidgets.QLineEdit()
self.selection_field.setText("")
vb.addWidget(selection_label, 4, 0)
vb.addWidget(self.selection_field, 4, 1, 1, 2)
self.noh_box=QtWidgets.QCheckBox("no hydrogens")
vb.addWidget(self.noh_box, 5, 0)
self.nohet_box=QtWidgets.QCheckBox("no hetatoms")
vb.addWidget(self.nohet_box, 5, 1)
self.nowat_box=QtWidgets.QCheckBox("no waters")
vb.addWidget(self.nowat_box, 5, 2)
cancel_btn = QtWidgets.QPushButton("Cancel", self)
ok_btn = QtWidgets.QPushButton("OK", self)
vb.addWidget(cancel_btn, 6, 1)
vb.addWidget(ok_btn, 6, 2)
msmsexe_browsebutton.clicked.connect(self.GetPath)
ok_btn.clicked.connect(self.accept)
cancel_btn.clicked.connect(self.reject)
def GetPath(self):
path, _ =QtWidgets.QFileDialog.getOpenFileName(self, "Choose MSMS Executable")
if path!='':
self.msmsexe_field.setText(path)
class SurfaceContextMenu(QtCore.QObject):
def __init__(self, context_menu):
try:
settings_name="msms"
self.executable=settings.Locate(settings_name)
except settings.FileNotFound:
self.executable=""
QtCore.QObject.__init__(self, context_menu.qobject)
self.action = QtWidgets.QAction("Calculate Surface", self)
self.action.triggered.connect(self.CalculateSurface)
context_menu.AddAction(self.action, gui.ContextActionType.ENTITY)
def CalculateSurface(self):
scene_selection = gui.SceneSelection.Instance()
ent_list = list()
for i in range(0,scene_selection.GetActiveNodeCount()):
ent_list.append(scene_selection.GetActiveNode(i))
cssd = CalculateSurfaceSettingsDialog(self.executable)
if(cssd.exec_()):
self.__CalculateSurface(ent_list,
str(cssd.surfname_field.text()),
str(cssd.msmsexe_field.text()),
cssd.density_spinbox.value(),
cssd.probe_spinbox.value(),
str(cssd.selection_field.text()),
cssd.noh_box.isChecked(),
cssd.nohet_box.isChecked(),
cssd.nowat_box.isChecked())
def __CalculateSurface(self,ent_list,name,msms_exe,density,
radius,selection,noh,nohet,nowat):
for entity in ent_list:
if isinstance(entity, gfx.Entity):
try:
s=msms.CalculateSurface(entity.view,
msms_exe=msms_exe,
density=density,
radius=radius,
selection=selection,
no_hydrogens=noh,
no_hetatoms=nohet,
no_waters=nowat)[0]
gfx.Scene().Add(gfx.Surface("%s_%s"%(entity.GetName(),name),s))
except (RuntimeError, msms.MsmsProcessError):
LogError("WARNING: Surface could not be calculated")
return
except UserWarning:
LogError("WARNING: Entry with the same name already present in scene")
return
class SecStructContextMenu(QtCore.QObject):
def __init__(self, context_menu):
QtCore.QObject.__init__(self, context_menu.qobject)
self.action = QtWidgets.QAction("Assign Secondary Structure", self)
self.action.triggered.connect(self.AssignSecondaryStructure)
context_menu.AddAction(self.action, gui.ContextActionType.ENTITY)
def AssignSecondaryStructure(self):
scene_selection = gui.SceneSelection.Instance()
ent_list = list()
for i in range(0,scene_selection.GetActiveNodeCount()):
node = scene_selection.GetActiveNode(i)
mol.alg.AssignSecStruct(node.view)
node.UpdateView()
class AlignmentContextMenu(QtCore.QObject):
def __init__(self, context_menu):
QtCore.QObject.__init__(self, context_menu.qobject)
self.action = QtWidgets.QAction("Align", self)
self.action.triggered.connect(self.Align)
context_menu.AddAction(self.action, gui.ContextActionType.ENTITY | gui.ContextActionType.MULTI)
self.seq_viewer = None
def Align(self):
scene_selection = gui.SceneSelection.Instance()
ent_list = list()
for i in range(0,scene_selection.GetActiveNodeCount()):
ent_list.append(scene_selection.GetActiveNode(i))
sd = SelectRefDialog(ent_list)
if(sd.exec_()):
self.__Align(sd.GetEntities(),sd.GetShowScores(), sd.GetDisplayAlignment())
def __Align(self, ent_list, show_scores=True, display_alignment=False):
node = ent_list[0]
res_list = list()
if isinstance(node, gfx.Entity):
ref = node.view.chains[0]
for i in range(1,len(ent_list)):
node = ent_list[i]
if isinstance(node, gfx.Entity):
tm_result = WrappedTMAlign(node.view.chains[0], ref)
res_list.append(tm_result)
node.view.handle.EditXCS().ApplyTransform(tm_result.transform)
node.UpdatePositions()
if show_scores:
self.__ShowScore(ent_list, res_list)
if display_alignment:
self.__DisplayAlignment(ent_list, res_list)
def __ShowScore(self, ent_list, res_list):
if(len(res_list)==1):
res = res_list[0]
string = "RMSD: %.2f, TMScore: %.2f"%(res.rmsd, res.tm_score)
gui.GostyApp.Instance().perspective.StatusMessage(string)
elif(len(res_list)>1):
ShowResultDialog(ent_list, res_list).exec_()
def __DisplayAlignment(self, ent_list, res_list):
if(len(res_list)>0):
ref_seq = seq.CreateSequence("%s (ref)"%ent_list[0].GetName(),
res_list[0].alignment.GetSequence(1).GetGaplessString())
aln_list = seq.AlignmentList()
if(ref_seq.IsValid()):
for i in range(0, len(res_list)):
# WrappedTMAlign returns an alignment with second sequence
# being reference... let's swap...
new_aln = seq.CreateAlignment()
new_aln.AddSequence(res_list[i].alignment.GetSequence(1))
new_aln.AddSequence(res_list[i].alignment.GetSequence(0))
new_aln.SetSequenceName(1, ent_list[i+1].GetName())
aln_list.append(new_aln)
alignment = alg.MergePairwiseAlignments(aln_list, ref_seq)
gosty = gui.GostyApp.Instance()
main_area = gosty.perspective.GetMainArea()
if self.seq_viewer:
self.seq_viewer.qobject.close()
self.seq_viewer = gui.SequenceViewer(True)
self.seq_viewer.AddAlignment(alignment)
self.seq_viewer.ChangeDisplayMode("Highlight conservation 1")
self.seq_viewer.Show()
class SelectMenuPoints(QtCore.QObject):
def __init__(self, context_menu):
QtCore.QObject.__init__(self, context_menu.qobject)
action=QtWidgets.QAction("Select...", self)
action.triggered.connect(self._Select)
context_menu.AddAction(action, gui.ENTITY)
action=QtWidgets.QAction("Copy Selection...", self)
action.triggered.connect(self._CopyViews)
context_menu.AddAction(action, gui.ENTITY)
action=QtWidgets.QAction('Select...', self)
action.triggered.connect(self._SelectViewsSameEntity)
context_menu.AddAction(action, gui.ENTITY_VIEW|gui.VIEWS_SAME_OBJECT)
def _Select(self):
scene_selection=gui.SceneSelection.Instance()
ent=scene_selection.GetActiveNode(0)
dialog=QueryDialog('Select...')
if dialog.exec_():
q=mol.Query(dialog.query)
if q.IsValid():
ent.selection=ent.view.Select(dialog.query, dialog.query_flags)
else:
ost.LogError("invalid query: %s" % q.error)
def _UniqueName(self, ent):
"""
Returns a name based on ent that is unique within the scene
"""
ent_name=ent.GetName()
num=2
while True:
candidate_name='%s-%d' % (ent_name, num)
if not gfx.Scene().HasNode(candidate_name):
return candidate_name
num+=1
def _SelectViewsSameEntity(self):
union=gui.SceneSelection.Instance().GetViewUnion()
dialog=QueryDialog('Select...')
if dialog.exec_():
q=mol.Query(dialog.query)
if q.IsValid():
ve=gui.SceneSelection.Instance().GetViewEntity()
ve.selection=union.Select(q, dialog.query_flags)
else:
ost.LogError("invalid query: %s" % q.error)
def _CopyViews(self):
views_to_add=[]
scene_selection=gui.SceneSelection.Instance()
ent=scene_selection.GetActiveNode(0)
dialog=QueryDialog('Select...')
if dialog.exec_():
q=mol.Query(dialog.query)
if q.IsValid():
for i in range(scene_selection.GetActiveNodeCount()):
ent=scene_selection.GetActiveNode(i)
selected=ent.view.Select(q, dialog.query_flags)
gfx_ent=gfx.Entity(self._UniqueName(ent),selected)
gfx.Scene().Add(gfx_ent)
else:
ost.LogError("invalid query: %s" % q.error)
def _InitContextMenu(app):
_InitContextMenu.cm=app.scene_win.GetContextMenu()
_InitContextMenu.am=AlignmentContextMenu(_InitContextMenu.cm)
_InitContextMenu.sec=SecStructContextMenu(_InitContextMenu.cm)
_InitContextMenu.sc=SurfaceContextMenu(_InitContextMenu.cm)
_InitContextMenu.sm=SelectMenuPoints(_InitContextMenu.cm)
|