1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
|
# Normal modes package
"""
Normal modes
"""
__docformat__ = 'restructuredtext'
from MMTK.NormalModes.EnergeticModes import EnergeticModes
from MMTK.NormalModes.VibrationalModes import VibrationalModes
from MMTK.NormalModes.BrownianModes import BrownianModes
# Backwards compatibility
NormalModes = VibrationalModes
class SubspaceNormalModes(VibrationalModes):
def __init__(self, universe=None, basis=None, temperature=300.):
VibrationalModes.__init__(self, universe, temperature, basis)
class FiniteDifferenceSubspaceNormalModes(VibrationalModes):
def __init__(self, universe=None, basis=None, delta=0.0001,
temperature=300.):
VibrationalModes.__init__(self, universe, temperature,
basis, delta)
class SparseMatrixNormalModes(VibrationalModes):
def __init__(self, universe=None, nmodes=None, temperature=300):
VibrationalModes.__init__(self, universe, temperature, nmodes,
None, True)
class SparseMatrixSubspaceNormalModes(VibrationalModes):
def __init__(self, universe=None, basis=None, temperature=300.):
VibrationalModes.__init__(self, universe, temperature, basis,
None, True)
|
