From ac0d9e4c21b2e16d194b375ea2819be56432d62a Mon Sep 17 00:00:00 2001
From: Gabriel Studer <gabriel.studer@unibas.ch>
Date: Wed, 30 Aug 2017 11:11:51 +0200
Subject: [PATCH] use UpdatePositions function of simulation object instead of
manually setting the positions
---
examples/code_fragments/mm/ethanol_example.py | 4 +---
examples/code_fragments/mm/ethanol_example_using_topology.py | 4 +---
examples/code_fragments/mm/gb_example.py | 5 +----
3 files changed, 3 insertions(+), 10 deletions(-)
diff --git a/examples/code_fragments/mm/ethanol_example.py b/examples/code_fragments/mm/ethanol_example.py
index 846b2b901..1f8988d38 100644
--- a/examples/code_fragments/mm/ethanol_example.py
+++ b/examples/code_fragments/mm/ethanol_example.py
@@ -22,9 +22,7 @@ class Anim(QtCore.QTimer):
def OnTimer(self):
self.sim.Steps(1)
- positions = sim.GetPositions()
- for a, pos in zip(self.ent.atoms,positions):
- self.ed.SetAtomPos(a,pos)
+ self.sim.UpdatePositions()
self.go.UpdatePositions()
diff --git a/examples/code_fragments/mm/ethanol_example_using_topology.py b/examples/code_fragments/mm/ethanol_example_using_topology.py
index 19a32ed0a..5587a07f9 100644
--- a/examples/code_fragments/mm/ethanol_example_using_topology.py
+++ b/examples/code_fragments/mm/ethanol_example_using_topology.py
@@ -36,9 +36,7 @@ class Anim(QtCore.QTimer):
self.counter += 1
self.sim.Steps(1)
- positions = sim.GetPositions()
- for a, pos in zip(self.ent.atoms,positions):
- self.ed.SetAtomPos(a,pos)
+ self.sim.UpdatePositions()
self.go.UpdatePositions()
self.steps+=1
diff --git a/examples/code_fragments/mm/gb_example.py b/examples/code_fragments/mm/gb_example.py
index 7939adb17..99a55343c 100644
--- a/examples/code_fragments/mm/gb_example.py
+++ b/examples/code_fragments/mm/gb_example.py
@@ -22,10 +22,7 @@ class Anim(QtCore.QTimer):
def OnTimer(self):
self.sim.Steps(5)
- positions = sim.GetPositions()
- for a, pos in zip(self.ent.atoms,positions):
- self.ed.SetAtomPos(a,pos)
- self.ed.UpdateICS()
+ self.sim.UpdatePositions()
self.go.UpdatePositions()
--
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