From c970473354198b8a9fb5a750e48c0b11e9b10498 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Mon, 25 Feb 2019 13:08:12 +0100
Subject: [PATCH] Added test using python arrays instead of numpy arrays
---
python/test/test_array.py | 47 +++++++++++++++++++++++++++++++++++++++
1 file changed, 47 insertions(+)
create mode 100644 python/test/test_array.py
diff --git a/python/test/test_array.py b/python/test/test_array.py
new file mode 100644
index 000000000..39db39bd0
--- /dev/null
+++ b/python/test/test_array.py
@@ -0,0 +1,47 @@
+# simple test using raw arrays instead of numpy
+import plumed
+import os
+import array
+
+def test():
+
+ p = plumed.Plumed()
+ p.cmd("setNatoms",2)
+ p.cmd("setLogFile","test.log")
+ p.cmd("init")
+ p.cmd("readInputLine","d: DISTANCE ATOMS=1,2")
+ p.cmd("readInputLine","RESTRAINT ARG=d AT=0 KAPPA=1")
+
+ box=array.array('d',[10,0,0,0,10,0,0,0,10])
+ virial=array.array('d',[0,0,0,0,0,0,0,0,0])
+ masses=array.array('d',[1,1])
+ charges=array.array('d',[0,0])
+ forces=array.array('d',[0,0,0,0,0,0])
+ positions=array.array('d',[0,0,0,1,2,3])
+
+ p.cmd("setStep",0)
+ p.cmd("setBox",box )
+ p.cmd("setMasses", masses )
+ p.cmd("setCharges", charges )
+ p.cmd("setPositions", positions )
+ p.cmd("setForces", forces )
+ p.cmd("setVirial", virial )
+ p.cmd("calc")
+
+ bias=array.array('d',[0])
+
+ p.cmd("getBias", bias )
+
+ assert (bias[0] - 7.0)**2<1e-8
+ assert (forces[0] - 1.0)**2<1e-8
+ assert (forces[1] - 2.0)**2<1e-8
+ assert (forces[2] - 3.0)**2<1e-8
+ assert (forces[3] + 1.0)**2<1e-8
+ assert (forces[4] + 2.0)**2<1e-8
+ assert (forces[5] + 3.0)**2<1e-8
+
+
+
+if __name__ == "__main__":
+ test()
+
--
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