diff --git a/examples/dokk/datafiles/retinol/level.ini b/examples/dokk/datafiles/retinol/level.ini index dead29faa29e6c9c647f863717ec63a546826b88..7755d4301af54b5e51baf39f6bf5ee77ff42d759 100644 --- a/examples/dokk/datafiles/retinol/level.ini +++ b/examples/dokk/datafiles/retinol/level.ini @@ -96,8 +96,8 @@ XMIN:-50 XMAX:50 YMIN:-40 YMAX:40 -ZMIN:-45 -ZMAX:45 +ZMIN:-100 +ZMAX:0 [Start] POSX:10.0 diff --git a/examples/dokk/level_messages.py b/examples/dokk/level_messages.py index 14abe499cde88feac120c2964217ae1a01185d88..8e3d03cfc35c5cb661fa09d6bd25c397dca46c00 100644 --- a/examples/dokk/level_messages.py +++ b/examples/dokk/level_messages.py @@ -34,9 +34,7 @@ class LevelMessages(QtCore.QObject): size = default_size try: - print "TEST IMG" img = config_map["TEXTIMG%s"%i] - print img except: img = None @@ -82,7 +80,6 @@ class LevelMessages(QtCore.QObject): self.text.font.setPointSize(self.text_list[self.cur_text][3]) self.text.Reset() - print self.text_list[self.cur_text][4] if(self.text_list[self.cur_text][4]): self.img.img = QtGui.QImage(self.text_list[self.cur_text][4]) hw=self.img.img.width()/2.0 diff --git a/examples/dokk/ligand.py b/examples/dokk/ligand.py index f6b5feb26f439875cfde2f44410e4656d1a9ef56..a84932a87fb1010bb576053f30c3dcfc5cf2dfc9 100644 --- a/examples/dokk/ligand.py +++ b/examples/dokk/ligand.py @@ -44,7 +44,7 @@ class Ligand: self.go.UpdatePositions() def Shift(self, vec): - if self.__IsInside(self.GetCenter()+vec): + if self.__IsInside(vec): trans=geom.Mat4() trans.PasteTranslation(vec) edi=self.handle.RequestXCSEditor() @@ -60,14 +60,14 @@ class Ligand: center=self.pivot_.GetPos() trans.PasteTranslation(-center) trans2=geom.Mat4() - trans2_vec = center+((tf.GetTrans())*gfx.Scene().GetTransform().GetRot()) + trans2_vec = ((tf.GetTrans())*gfx.Scene().GetTransform().GetRot()) if self.__IsInside(trans2_vec): + trans2_vec = center + trans2_vec trans2.PasteTranslation(trans2_vec) - else: - trans2.PasteTranslation(center) - full_tf = trans2*rot*trans - edi.ApplyTransform(full_tf) - self.go.UpdatePositions() + full_tf = trans2*rot*trans + edi.ApplyTransform(full_tf) + self.go.UpdatePositions() + def RMSDToSolution(self): return alg.CalculateRMSD(self.handle.CreateFullView(), @@ -97,8 +97,10 @@ class Ligand: del(self.go) def __IsInside(self, vec): - if vec[0]< self.box_max[0] and vec[0]> self.box_min[0] and \ - vec[1]< self.box_max[1] and vec[1]> self.box_min[1] and \ - vec[2]< self.box_max[2] and vec[2]> self.box_min[2] : + center = self.GetCenter() + rad = 1 + if center[0] + rad + vec[0] < self.box_max[0] and center[0] - rad + vec[0] > self.box_min[0] and \ + center[1] + rad + vec[1] < self.box_max[1] and center[1] - rad + vec[1] > self.box_min[1] and \ + center[2] + rad + vec[2] < self.box_max[2] and center[2] - rad + vec[2] > self.box_min[2] : return True return False \ No newline at end of file