From 476becedd95184d528654f63d2eb72f417c6fc26 Mon Sep 17 00:00:00 2001
From: marco <marco@5a81b35b-ba03-0410-adc8-b2c5c5119f08>
Date: Thu, 25 Mar 2010 13:47:57 +0000
Subject: [PATCH] added repulsive force to harmony example
git-svn-id: https://dng.biozentrum.unibas.ch/svn/openstructure/trunk@1888 5a81b35b-ba03-0410-adc8-b2c5c5119f08
---
examples/harmony/glwin.py | 2 +-
examples/harmony/harmony.py | 17 ++++++++++++++---
2 files changed, 15 insertions(+), 4 deletions(-)
diff --git a/examples/harmony/glwin.py b/examples/harmony/glwin.py
index 5558c70d7..8e0549cec 100644
--- a/examples/harmony/glwin.py
+++ b/examples/harmony/glwin.py
@@ -17,7 +17,7 @@ class DokkGLCanvas(QGLWidget):
self.atom=mol.AtomHandle()
def initializeGL(self):
gfx.Scene().InitGL()
- self.startTimer(20)
+ self.startTimer(10)
def paintGL(self):
gfx.Scene().RenderGL()
def paintEvent(self, event):
diff --git a/examples/harmony/harmony.py b/examples/harmony/harmony.py
index df4914e75..0e1ddc0d4 100644
--- a/examples/harmony/harmony.py
+++ b/examples/harmony/harmony.py
@@ -31,18 +31,29 @@ class World:
break
def Update(self):
last_atom=mol.AtomHandle()
- for index, atom in enumerate(self.atom_string.atoms):
+ atoms=self.atom_string.atoms
+ for index, atom in enumerate(atoms):
if last_atom.IsValid():
diff=last_atom.pos-atom.pos
length=geom.Length(diff)
diff/=length
- force=(1.0-length)**2*diff
+ force=(length-1)**2*diff*100
+ if length<1.0:
+ force*=-1
self.forces[index-1]-=force
self.forces[index]+=force
last_atom=atom
+ for i in range(len(atoms)):
+ for j in range(i+2, len(atoms)):
+ diff=atoms[i].pos-atoms[j].pos
+ length=geom.Length(diff)
+ diff/=length
+ force=((1.0/length)**12-(1.0/length)**6)*diff
+ self.forces[i]+=force
+ self.forces[j]-=force
edi=self.atom_string.RequestXCSEditor(mol.EditMode.BUFFERED_EDIT)
for force, atom in zip(self.forces, self.atom_string.atoms):
- edi.SetAtomPos(atom, atom.pos+force*0.01)
+ edi.SetAtomPos(atom, atom.pos+force*0.004)
self.go.Rebuild()
for i in range(len(self.last_positions)):
self.forces[i]=geom.Vec3()
--
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