From 1a9b26761f46700264d33939544d295a48c881b4 Mon Sep 17 00:00:00 2001
From: stefan <stefan@5a81b35b-ba03-0410-adc8-b2c5c5119f08>
Date: Tue, 4 May 2010 11:42:23 +0000
Subject: [PATCH] dokk (the docking game), new bounding box behaviour
(#BZDNG-104)
git-svn-id: https://dng.biozentrum.unibas.ch/svn/openstructure/trunk@2172 5a81b35b-ba03-0410-adc8-b2c5c5119f08
---
examples/dokk/ligand.py | 38 +++++++++++++++++++++++---------------
1 file changed, 23 insertions(+), 15 deletions(-)
diff --git a/examples/dokk/ligand.py b/examples/dokk/ligand.py
index 21d7947c6..4fc297ebc 100644
--- a/examples/dokk/ligand.py
+++ b/examples/dokk/ligand.py
@@ -25,6 +25,12 @@ class Ligand:
self.pivot_=mol.AtomHandle()
self.start_tf_=geom.Mat4()
self.config = config
+
+
+ self.planes=[geom.Plane(1, 0, 0, -float(self.config.Box["XMAX"])), geom.Plane(-1, 0, 0, float(self.config.Box["XMIN"])),
+ geom.Plane(0, 1, 0, -float(self.config.Box["YMAX"])), geom.Plane(0, -1, 0, float(self.config.Box["YMIN"])),
+ geom.Plane(0, 0, 1, -float(self.config.Box["ZMAX"])), geom.Plane(0, 0, -1, float(self.config.Box["ZMIN"]))]
+
self.box_max = geom.Vec3(float(self.config.Box["XMAX"]),
float(self.config.Box["YMAX"]),
float(self.config.Box["ZMAX"]))
@@ -54,7 +60,7 @@ class Ligand:
self.go.UpdatePositions()
def Shift(self, vec):
- if self.__IsInside(vec):
+ vec = self.__CheckBoundingBox(vec)
trans=geom.Mat4()
trans.PasteTranslation(vec)
edi=self.handle.RequestXCSEditor()
@@ -71,12 +77,12 @@ class Ligand:
trans.PasteTranslation(-center)
trans2=geom.Mat4()
trans2_vec = ((tf.GetTrans())*gfx.Scene().GetTransform().GetRot())
- if self.__IsInside(trans2_vec):
- trans2_vec = center + trans2_vec
- trans2.PasteTranslation(trans2_vec)
- full_tf = trans2*rot*trans
- edi.ApplyTransform(full_tf)
- self.go.UpdatePositions()
+ trans2_vec = self.__CheckBoundingBox(trans2_vec)
+ trans2_vec = center + trans2_vec
+ trans2.PasteTranslation(trans2_vec)
+ full_tf = trans2*rot*trans
+ edi.ApplyTransform(full_tf)
+ self.go.UpdatePositions()
def RMSDToSolution(self):
@@ -108,11 +114,13 @@ class Ligand:
gfx.Scene().Remove(self.go)
del(self.go)
- def __IsInside(self, vec):
- 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
+ def __CheckBoundingBox(self, vec):
+ old_pos= self.GetCenter()
+ new_pos= old_pos + vec
+ for p in self.planes:
+ if geom.Distance(p, new_pos)>0.0:
+ dot=geom.Dot(p.GetNormal(),vec)
+ if dot>0:
+ vec-=dot*p.GetNormal()
+ return vec
+ return vec
\ No newline at end of file
--
GitLab