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import unittest
from p4vasp.Dyna import *
class TestDyna(unittest.TestCase):
def testParsing(self):
d=Dyna()
d.parse("""graphite
1 0.0
recip
51
'A' 0.00
0.000 0.000 0.500
0.000 0.000 0.000
'&1G' 0.00
0.000 0.000 0.000
0.500 0.000 0.000
'M' 0.00
0.500 0.000 0.000
0.33333333333333 0.33333333333333 0.000
'K' 0.00
0.33333333333333 0.33333333333333 0.000
0.000 0.000 0.000
'&1G' 0.00
""")
self.assertEquals(d.comment,"graphite")
self.assertEquals(d.isReciprocal(),True)
self.assertEquals(d.size,51)
self.assertEquals(len(d.segments),4)
self.assertEquals(len(d.labels),4)
self.assertEquals(d.labels,[['A',''],['&1G',''],['M',''],['K','&1G']])
self.assertEquals(d.segments[0],(Vector(0.0,0.0,0.5),Vector(0.0,0.0,0.0)))
def testReciprocal(self):
d=Dyna()
a=10
d.parse("""fcc
1 0.0
Cartesian
51
'X' 0.00
0.000 0.000 0.100
0.050 0.000 0.100
'W' 0.00
""")
self.assertEquals(d.isCartesian(),True)
recip=d.withBasis([Vector(0,a/2,a/2),Vector(a/2,0,a/2),Vector(a/2,a/2,0)]).reciprocal()
self.assertEquals(recip.segments[0],(Vector(0.5,0.5,0.0),Vector(0.5,0.75,0.25)))
def testCartesian(self):
d=Dyna()
a=10
d.parse("""fcc
1 0.0
Reciprocal
51
'X' 0.00
0.500 0.500 0.000
0.500 0.750 0.250
'W' 0.00
""")
self.assertEquals(d.isCartesian(),False)
recip=d.withBasis([Vector(0,a/2,a/2),Vector(a/2,0,a/2),Vector(a/2,a/2,0)]).reciprocal()
self.assertEquals(recip.segments[0],(Vector(0.5,0.5,0.0),Vector(0.5,0.75,0.25)))
cart=d.withBasis([Vector(0,a/2,a/2),Vector(a/2,0,a/2),Vector(a/2,a/2,0)]).cartesian()
self.assertEquals((cart.segments[0][0]-Vector(0.0,0.0,1.0/a)).length()<0.001,True)
self.assertEquals((cart.segments[0][1]-Vector(0.5/a,0.0,1.0/a)).length()<0.001,True)
def testPointsAlongPath(self):
d=Dyna()
d.parse("""graphite
1 0.0
recip
51
'A' 0.00
0.000 0.000 0.500
0.000 0.000 0.000
'&1G' 0.00
0.000 0.000 0.000
0.500 0.000 0.000
'M' 0.00
0.500 0.000 0.000
0.33333333333333 0.33333333333333 0.000
'K' 0.00
0.33333333333333 0.33333333333333 0.000
0.000 0.000 0.000
'&1G' 0.00
""")
self.assertEquals(d.isReciprocal(),True)
self.assertEquals(d.size,51)
p=list(d.pointsAlongPath(3))
self.assertEquals(len(p),12)
self.assertEquals(p[0],Vector(0,0,0.5))
self.assertEquals(p[1],Vector(0,0,0.25))
self.assertEquals(p[2],Vector(0,0,0.0))
def testPointsAlongPathWithDistanceAndLabel(self):
d=Dyna()
d.parse("""graphite
1 0.0
recip
51
'A' 0.00
0.000 0.000 0.500
0.000 0.000 0.000
'&1G' 0.00
0.000 0.000 0.000
0.500 0.000 0.000
'M' 0.00
0.500 0.000 0.000
0.33333333333333 0.33333333333333 0.000
'K' 0.00
0.33333333333333 0.33333333333333 0.000
0.000 0.000 0.000
'&1G' 0.00
""")
p=list(d.pointsAlongPathWithDistanceAndLabel(3))
self.assertEquals(len(p),12)
self.assertEquals(p[0],(Vector(0,0,0.5),0.0,"A"))
self.assertEquals(p[1],(Vector(0,0,0.25),0.25,None))
self.assertEquals(p[2],(Vector(0,0,0.0),0.5,None))
self.assertEquals(p[3],(Vector(0,0,0.0),0.5,"&1G"))
self.assertEquals(p[11][0],Vector(0,0,0.0))
self.assertEquals(p[11][2],"&1G")
if __name__ == '__main__':
unittest.main()
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