Author: bugman
Date: Thu Jan 10 16:20:52 2008
New Revision: 4594
URL: http://svn.gna.org/viewcvs/relax?rev=4594&view=rev
Log:
The AlignTensorData instance is now passed into the set() function.
This also fixes a bug in the setting of the Euler angles as they were
previously placed in the
dictionary object and not the AlignTensorData object.
Modified:
branches/N_state_model/generic_fns/align_tensor.py
Modified: branches/N_state_model/generic_fns/align_tensor.py
URL:
http://svn.gna.org/viewcvs/relax/branches/N_state_model/generic_fns/align_tensor.py?rev=4594&r1=4593&r2=4594&view=diff
==============================================================================
--- branches/N_state_model/generic_fns/align_tensor.py (original)
+++ branches/N_state_model/generic_fns/align_tensor.py Thu Jan 10 16:20:52
2008
@@ -368,7 +368,7 @@
Syz = Syz * scale
# Set the parameters.
- set(tensor=tensor, value=[Sxx, Syy, Sxy, Sxz, Syz], param=['Sxx',
'Syy', 'Sxy', 'Sxz', 'Syz'])
+ set(tensor=cdp.align_tensor[-1], value=[Sxx, Syy, Sxy, Sxz, Syz],
param=['Sxx', 'Syy', 'Sxy', 'Sxz', 'Syz'])
# {Szz, Sxx-yy, Sxy, Sxz, Syz}.
elif param_types == 1:
@@ -383,7 +383,7 @@
Syz = Syz * scale
# Set the parameters.
- set(tensor=tensor, value=[Szz, Sxxyy, Sxy, Sxz, Syz], param=['Szz',
'Sxxyy', 'Sxy', 'Sxz', 'Syz'])
+ set(tensor=cdp.align_tensor[-1], value=[Szz, Sxxyy, Sxy, Sxz, Syz],
param=['Szz', 'Sxxyy', 'Sxy', 'Sxz', 'Syz'])
# {Axx, Ayy, Axy, Axz, Ayz}.
elif param_types == 2:
@@ -398,7 +398,7 @@
Ayz = Ayz * scale
# Set the parameters.
- set(tensor=tensor, value=[Axx, Ayy, Axy, Axz, Ayz], param=['Axx',
'Ayy', 'Axy', 'Axz', 'Ayz'])
+ set(tensor=cdp.align_tensor[-1], value=[Axx, Ayy, Axy, Axz, Ayz],
param=['Axx', 'Ayy', 'Axy', 'Axz', 'Ayz'])
# {Azz, Axx-yy, Axy, Axz, Ayz}.
elif param_types == 3:
@@ -413,7 +413,7 @@
Ayz = Ayz * scale
# Set the parameters.
- set(tensor=tensor, value=[Azz, Axxyy, Axy, Axz, Ayz], param=['Azz',
'Axxyy', 'Axy', 'Axz', 'Ayz'])
+ set(tensor=cdp.align_tensor[-1], value=[Azz, Axxyy, Axy, Axz, Ayz],
param=['Azz', 'Axxyy', 'Axy', 'Axz', 'Ayz'])
# {Axx, Ayy, Axy, Axz, Ayz}.
elif param_types == 4:
@@ -440,7 +440,7 @@
Ayz = Ayz * scale
# Set the parameters.
- set(tensor=tensor, value=[Axx, Ayy, Axy, Axz, Ayz], param=['Axx',
'Ayy', 'Axy', 'Axz', 'Ayz'])
+ set(tensor=cdp.align_tensor[-1], value=[Axx, Ayy, Axy, Axz, Ayz],
param=['Axx', 'Ayy', 'Axy', 'Axz', 'Ayz'])
# {Azz, Axx-yy, Axy, Axz, Ayz}.
elif param_types == 5:
@@ -467,7 +467,7 @@
Ayz = Ayz * scale
# Set the parameters.
- set(tensor=tensor, value=[Azz, Axxyy, Axy, Axz, Ayz], param=['Azz',
'Axxyy', 'Axy', 'Axz', 'Ayz'])
+ set(tensor=cdp.align_tensor[-1], value=[Azz, Axxyy, Axy, Axz, Ayz],
param=['Azz', 'Axxyy', 'Axy', 'Axz', 'Ayz'])
# {Pxx, Pyy, Pxy, Pxz, Pyz}.
elif param_types == 6:
@@ -482,7 +482,7 @@
Pyz = Pyz * scale
# Set the parameters.
- set(tensor=tensor, value=[Pxx, Pyy, Pxy, Pxz, Pyz], param=['Pxx',
'Pyy', 'Pxy', 'Pxz', 'Pyz'])
+ set(tensor=cdp.align_tensor[-1], value=[Pxx, Pyy, Pxy, Pxz, Pyz],
param=['Pxx', 'Pyy', 'Pxy', 'Pxz', 'Pyz'])
# {Pzz, Pxx-yy, Pxy, Pxz, Pyz}.
elif param_types == 7:
@@ -497,7 +497,7 @@
Pyz = Pyz * scale
# Set the parameters.
- set(tensor=tensor, value=[Pzz, Pxxyy, Pxy, Pxz, Pyz], param=['Pzz',
'Pxxyy', 'Pxy', 'Pxz', 'Pyz'])
+ set(tensor=cdp.align_tensor[-1], value=[Pzz, Pxxyy, Pxy, Pxz, Pyz],
param=['Pzz', 'Pxxyy', 'Pxy', 'Pxz', 'Pyz'])
# Unknown parameter combination.
else:
@@ -1005,23 +1005,23 @@
# The single parameter Sxx.
if geo_params[0] == 'Sxx':
- cdp.align_tensor[tensor].Sxx = geo_values[0]
+ tensor.Sxx = geo_values[0]
# The single parameter Syy.
elif geo_params[0] == 'Syy':
- cdp.align_tensor[tensor].Syy = geo_values[0]
+ tensor.Syy = geo_values[0]
# The single parameter Sxy.
elif geo_params[0] == 'Sxy':
- cdp.align_tensor[tensor].Sxy = geo_values[0]
+ tensor.Sxy = geo_values[0]
# The single parameter Sxz.
elif geo_params[0] == 'Sxz':
- cdp.align_tensor[tensor].Sxz = geo_values[0]
+ tensor.Sxz = geo_values[0]
# The single parameter Syz.
elif geo_params[0] == 'Syz':
- cdp.align_tensor[tensor].Syz = geo_values[0]
+ tensor.Syz = geo_values[0]
# Alignment tensor.
@@ -1029,23 +1029,23 @@
# The single parameter Axx.
elif geo_params[0] == 'Axx':
- cdp.align_tensor[tensor].Sxx = 3.0/2.0 * geo_values[0]
+ tensor.Sxx = 3.0/2.0 * geo_values[0]
# The single parameter Ayy.
elif geo_params[0] == 'Ayy':
- cdp.align_tensor[tensor].Syy = 3.0/2.0 * geo_values[0]
+ tensor.Syy = 3.0/2.0 * geo_values[0]
# The single parameter Axy.
elif geo_params[0] == 'Axy':
- cdp.align_tensor[tensor].Sxy = 3.0/2.0 * geo_values[0]
+ tensor.Sxy = 3.0/2.0 * geo_values[0]
# The single parameter Axz.
elif geo_params[0] == 'Axz':
- cdp.align_tensor[tensor].Sxz = 3.0/2.0 * geo_values[0]
+ tensor.Sxz = 3.0/2.0 * geo_values[0]
# The single parameter Ayz.
elif geo_params[0] == 'Ayz':
- cdp.align_tensor[tensor].Syz = 3.0/2.0 * geo_values[0]
+ tensor.Syz = 3.0/2.0 * geo_values[0]
# Probability tensor.
@@ -1053,23 +1053,23 @@
# The single parameter Pxx.
elif geo_params[0] == 'Pxx':
- cdp.align_tensor[tensor].Sxx = 3.0/2.0 * (geo_values[0] -
1.0/3.0)
+ tensor.Sxx = 3.0/2.0 * (geo_values[0] - 1.0/3.0)
# The single parameter Pyy.
elif geo_params[0] == 'Pyy':
- cdp.align_tensor[tensor].Syy = 3.0/2.0 * (geo_values[0] -
1.0/3.0)
+ tensor.Syy = 3.0/2.0 * (geo_values[0] - 1.0/3.0)
# The single parameter Pxy.
elif geo_params[0] == 'Pxy':
- cdp.align_tensor[tensor].Sxy = 3.0/2.0 * geo_values[0]
+ tensor.Sxy = 3.0/2.0 * geo_values[0]
# The single parameter Pxz.
elif geo_params[0] == 'Pxz':
- cdp.align_tensor[tensor].Sxz = 3.0/2.0 * geo_values[0]
+ tensor.Sxz = 3.0/2.0 * geo_values[0]
# The single parameter Pyz.
elif geo_params[0] == 'Pyz':
- cdp.align_tensor[tensor].Syz = 3.0/2.0 * geo_values[0]
+ tensor.Syz = 3.0/2.0 * geo_values[0]
# Cannot set the single parameter.
else:
@@ -1087,11 +1087,11 @@
Syz = geo_values[geo_params.index('Syz')]
# Set the internal parameter values.
- cdp.align_tensor[tensor].Sxx = Sxx
- cdp.align_tensor[tensor].Syy = Syy
- cdp.align_tensor[tensor].Sxy = Sxy
- cdp.align_tensor[tensor].Sxz = Sxz
- cdp.align_tensor[tensor].Syz = Syz
+ tensor.Sxx = Sxx
+ tensor.Syy = Syy
+ tensor.Sxy = Sxy
+ tensor.Sxz = Sxz
+ tensor.Syz = Syz
# The geometric parameter set {Szz, Sxxyy, Sxy, Sxz, Syz}.
elif geo_params.count('Szz') == 1 and geo_params.count('Sxxyy') == 1
and geo_params.count('Sxy') == 1 and geo_params.count('Sxz') == 1 and
geo_params.count('Syz') == 1:
@@ -1103,11 +1103,11 @@
Syz = geo_values[geo_params.index('Syz')]
# Set the internal parameter values.
- cdp.align_tensor[tensor].Sxx = -0.5*(Szz-Sxxyy)
- cdp.align_tensor[tensor].Syy = -0.5*(Szz+Sxxyy)
- cdp.align_tensor[tensor].Sxy = Sxy
- cdp.align_tensor[tensor].Sxz = Sxz
- cdp.align_tensor[tensor].Syz = Syz
+ tensor.Sxx = -0.5*(Szz-Sxxyy)
+ tensor.Syy = -0.5*(Szz+Sxxyy)
+ tensor.Sxy = Sxy
+ tensor.Sxz = Sxz
+ tensor.Syz = Syz
# The geometric parameter set {Axx, Ayy, Axy, Axz, Ayz}.
elif geo_params.count('Axx') == 1 and geo_params.count('Ayy') == 1
and geo_params.count('Axy') == 1 and geo_params.count('Axz') == 1 and
geo_params.count('Ayz') == 1:
@@ -1119,11 +1119,11 @@
Ayz = geo_values[geo_params.index('Ayz')]
# Set the internal parameter values.
- cdp.align_tensor[tensor].Sxx = 3.0/2.0 * Axx
- cdp.align_tensor[tensor].Syy = 3.0/2.0 * Ayy
- cdp.align_tensor[tensor].Sxy = 3.0/2.0 * Axy
- cdp.align_tensor[tensor].Sxz = 3.0/2.0 * Axz
- cdp.align_tensor[tensor].Syz = 3.0/2.0 * Ayz
+ tensor.Sxx = 3.0/2.0 * Axx
+ tensor.Syy = 3.0/2.0 * Ayy
+ tensor.Sxy = 3.0/2.0 * Axy
+ tensor.Sxz = 3.0/2.0 * Axz
+ tensor.Syz = 3.0/2.0 * Ayz
# The geometric parameter set {Azz, Axxyy, Axy, Axz, Ayz}.
elif geo_params.count('Azz') == 1 and geo_params.count('Axxyy') == 1
and geo_params.count('Axy') == 1 and geo_params.count('Axz') == 1 and
geo_params.count('Ayz') == 1:
@@ -1135,11 +1135,11 @@
Ayz = geo_values[geo_params.index('Ayz')]
# Set the internal parameter values.
- cdp.align_tensor[tensor].Sxx = 3.0/2.0 * -0.5*(Azz-Axxyy)
- cdp.align_tensor[tensor].Syy = 3.0/2.0 * -0.5*(Azz+Axxyy)
- cdp.align_tensor[tensor].Sxy = 3.0/2.0 * Axy
- cdp.align_tensor[tensor].Sxz = 3.0/2.0 * Axz
- cdp.align_tensor[tensor].Syz = 3.0/2.0 * Ayz
+ tensor.Sxx = 3.0/2.0 * -0.5*(Azz-Axxyy)
+ tensor.Syy = 3.0/2.0 * -0.5*(Azz+Axxyy)
+ tensor.Sxy = 3.0/2.0 * Axy
+ tensor.Sxz = 3.0/2.0 * Axz
+ tensor.Syz = 3.0/2.0 * Ayz
# The geometric parameter set {Pxx, Pyy, Pxy, Pxz, Pyz}.
elif geo_params.count('Pxx') == 1 and geo_params.count('Pyy') == 1
and geo_params.count('Pxy') == 1 and geo_params.count('Pxz') == 1 and
geo_params.count('Pyz') == 1:
@@ -1151,11 +1151,11 @@
Pyz = geo_values[geo_params.index('Pyz')]
# Set the internal parameter values.
- cdp.align_tensor[tensor].Sxx = 3.0/2.0 * (Pxx - 1.0/3.0)
- cdp.align_tensor[tensor].Syy = 3.0/2.0 * (Pyy - 1.0/3.0)
- cdp.align_tensor[tensor].Sxy = 3.0/2.0 * Pxy
- cdp.align_tensor[tensor].Sxz = 3.0/2.0 * Pxz
- cdp.align_tensor[tensor].Syz = 3.0/2.0 * Pyz
+ tensor.Sxx = 3.0/2.0 * (Pxx - 1.0/3.0)
+ tensor.Syy = 3.0/2.0 * (Pyy - 1.0/3.0)
+ tensor.Sxy = 3.0/2.0 * Pxy
+ tensor.Sxz = 3.0/2.0 * Pxz
+ tensor.Syz = 3.0/2.0 * Pyz
# The geometric parameter set {Pzz, Pxxyy, Pxy, Pxz, Pyz}.
elif geo_params.count('Pzz') == 1 and geo_params.count('Pxxyy') == 1
and geo_params.count('Pxy') == 1 and geo_params.count('Pxz') == 1 and
geo_params.count('Pyz') == 1:
@@ -1167,11 +1167,11 @@
Pyz = geo_values[geo_params.index('Pyz')]
# Set the internal parameter values.
- cdp.align_tensor[tensor].Sxx = 3.0/2.0 * (-0.5*(Pzz-Pxxyy) -
1.0/3.0)
- cdp.align_tensor[tensor].Syy = 3.0/2.0 * (-0.5*(Pzz+Pxxyy) -
1.0/3.0)
- cdp.align_tensor[tensor].Sxy = 3.0/2.0 * Pxy
- cdp.align_tensor[tensor].Sxz = 3.0/2.0 * Pxz
- cdp.align_tensor[tensor].Syz = 3.0/2.0 * Pyz
+ tensor.Sxx = 3.0/2.0 * (-0.5*(Pzz-Pxxyy) - 1.0/3.0)
+ tensor.Syy = 3.0/2.0 * (-0.5*(Pzz+Pxxyy) - 1.0/3.0)
+ tensor.Sxy = 3.0/2.0 * Pxy
+ tensor.Sxz = 3.0/2.0 * Pxz
+ tensor.Syz = 3.0/2.0 * Pyz
# Unknown parameter combination.
else:
@@ -1190,32 +1190,32 @@
if len(orient_params) == 1:
# The single parameter alpha.
if orient_params[0] == 'alpha':
- cdp.align_tensor.alpha =
orient_values[orient_params.index('alpha')]
+ tensor.alpha = orient_values[orient_params.index('alpha')]
# The single parameter beta.
elif orient_params[0] == 'beta':
- cdp.align_tensor.beta =
orient_values[orient_params.index('beta')]
+ tensor.beta = orient_values[orient_params.index('beta')]
# The single parameter gamma.
elif orient_params[0] == 'gamma':
- cdp.align_tensor.gamma =
orient_values[orient_params.index('gamma')]
+ tensor.gamma = orient_values[orient_params.index('gamma')]
# Two orientational parameters.
elif len(orient_params) == 2:
# The orientational parameter set {alpha, beta}.
if orient_params.count('alpha') == 1 and orient_params.count('beta')
== 1:
- cdp.align_tensor.alpha =
orient_values[orient_params.index('alpha')]
- cdp.align_tensor.beta =
orient_values[orient_params.index('beta')]
+ tensor.alpha = orient_values[orient_params.index('alpha')]
+ tensor.beta = orient_values[orient_params.index('beta')]
# The orientational parameter set {alpha, gamma}.
if orient_params.count('alpha') == 1 and
orient_params.count('gamma') == 1:
- cdp.align_tensor.alpha =
orient_values[orient_params.index('alpha')]
- cdp.align_tensor.gamma =
orient_values[orient_params.index('gamma')]
+ tensor.alpha = orient_values[orient_params.index('alpha')]
+ tensor.gamma = orient_values[orient_params.index('gamma')]
# The orientational parameter set {beta, gamma}.
if orient_params.count('beta') == 1 and orient_params.count('gamma')
== 1:
- cdp.align_tensor.beta =
orient_values[orient_params.index('beta')]
- cdp.align_tensor.gamma =
orient_values[orient_params.index('gamma')]
+ tensor.beta = orient_values[orient_params.index('beta')]
+ tensor.gamma = orient_values[orient_params.index('gamma')]
# Unknown parameter combination.
else:
@@ -1225,9 +1225,9 @@
elif len(orient_params) == 3:
# The orientational parameter set {alpha, beta, gamma}.
if orient_params.count('alpha') == 1 and orient_params.count('beta')
== 1:
- cdp.align_tensor.alpha =
orient_values[orient_params.index('alpha')]
- cdp.align_tensor.beta =
orient_values[orient_params.index('beta')]
- cdp.align_tensor.gamma =
orient_values[orient_params.index('gamma')]
+ tensor.alpha = orient_values[orient_params.index('alpha')]
+ tensor.beta = orient_values[orient_params.index('beta')]
+ tensor.gamma = orient_values[orient_params.index('gamma')]
# Unknown parameter combination.
else:
r4594 - /branches/N_state_model/generic_fns/align_tensor.py