def _create_modelObject(self): """ Create the simulation model obejct from the list of shapes. This method needs to be called each time a parameter changes because of the way the underlying library was (badly) written. It is impossible to change a parameter, or remove a shape without having to refill the space points. TODO: improve that. """ # To find a complete example of the correct call order: # In LORES2, in actionclass.py, method CalculateAction._get_iq() # If there are not shapes, do nothing if len(self.shapes) == 0: self._model_changed() return 0 # generate space filling points from shape list self._createVolumeFromList() self.points = pointsmodelpy.new_point3dvec() pointsmodelpy.complexmodel_add(self.complex_model, self.lores_model, "LORES") for shape in self.shapes: if not self.shapes[shape].params['is_lores']: pointsmodelpy.complexmodel_add(self.complex_model, self.shapes[shape].shapeObject, "PDB") #pointsmodelpy.get_lorespoints(self.lores_model, self.points) self.npts = pointsmodelpy.get_complexpoints(self.complex_model, self.points)
def _create_modelObject(self): """ Create the simulation model obejct from the list of shapes. This method needs to be called each time a parameter changes because of the way the underlying library was (badly) written. It is impossible to change a parameter, or remove a shape without having to refill the space points. TODO: improve that. """ # To find a complete example of the correct call order: # In LORES2, in actionclass.py, method CalculateAction._get_iq() # If there are not shapes, do nothing if len(self.shapes) == 0: self._model_changed() return 0 # generate space filling points from shape list self._createVolumeFromList() self.points = pointsmodelpy.new_point3dvec() pointsmodelpy.complexmodel_add(self.complex_model, self.lores_model, "LORES") for shape in self.shapes: if self.shapes[shape].params['is_lores'] == False: pointsmodelpy.complexmodel_add(self.complex_model, self.shapes[shape].shapeObject, "PDB") #pointsmodelpy.get_lorespoints(self.lores_model, self.points) self.npts = pointsmodelpy.get_complexpoints(self.complex_model, self.points)
def getPr(self): """ Calculate P(r) from the objects on the canvas. This method should always be called after the shapes on the VolumeCanvas have changed. @return: calculation output flag """ # To find a complete example of the correct call order: # In LORES2, in actionclass.py, method CalculateAction._get_iq() # If there are not shapes, do nothing if len(self.shapes) == 0: self._model_changed() return 0 # generate space filling points from shape list self._createVolumeFromList() self.points = pointsmodelpy.new_point3dvec() pointsmodelpy.complexmodel_add(self.complex_model, self.lores_model, "LORES") for shape in self.shapes: if not self.shapes[shape].params['is_lores']: pointsmodelpy.complexmodel_add(self.complex_model, self.shapes[shape].shapeObject, "PDB") #pointsmodelpy.get_lorespoints(self.lores_model, self.points) self.npts = pointsmodelpy.get_complexpoints(self.complex_model, self.points) # expecting the rmax is a positive float or 0. The maximum distance. #rmax = pointsmodelpy.get_lores_pr(self.lores_model, self.points) rmax = pointsmodelpy.get_complex_pr(self.complex_model, self.points) self.hasPr = True return rmax
def getPr(self): """ Calculate P(r) from the objects on the canvas. This method should always be called after the shapes on the VolumeCanvas have changed. @return: calculation output flag """ # To find a complete example of the correct call order: # In LORES2, in actionclass.py, method CalculateAction._get_iq() # If there are not shapes, do nothing if len(self.shapes) == 0: self._model_changed() return 0 # generate space filling points from shape list self._createVolumeFromList() self.points = pointsmodelpy.new_point3dvec() pointsmodelpy.complexmodel_add(self.complex_model, self.lores_model, "LORES") for shape in self.shapes: if not self.shapes[shape].params['is_lores']: pointsmodelpy.complexmodel_add(self.complex_model, self.shapes[shape].shapeObject, "PDB") #pointsmodelpy.get_lorespoints(self.lores_model, self.points) self.npts = pointsmodelpy.get_complexpoints(self.complex_model, self.points) # expecting the rmax is a positive float or 0. The maximum distance. #rmax = pointsmodelpy.get_lores_pr(self.lores_model, self.points) rmax = pointsmodelpy.get_complex_pr(self.complex_model, self.points) self.hasPr = True return rmax