Author: bugman
Date: Mon Nov 26 12:48:43 2007
New Revision: 4003
URL: http://svn.gna.org/viewcvs/relax?rev=4003&view=rev
Log:
Fully implemented the generic_fns.align_tensor.init() function.
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=4003&r1=4002&r2=4003&view=diff
==============================================================================
--- branches/N_state_model/generic_fns/align_tensor.py (original)
+++ branches/N_state_model/generic_fns/align_tensor.py Mon Nov 26 12:48:43
2007
@@ -457,30 +457,42 @@
if not angle_units in valid_types:
raise RelaxError, "The alignment tensor 'angle_units' argument " +
`angle_units` + " should be either 'deg' or 'rad'."
- # Set the fixed flag.
- cdp.diff_tensor.fixed = fixed
-
- # Spherical alignment.
- if type(params) == float:
- num_params = 1
- sphere(params, time_scale, param_types)
-
- # Spheroidal alignment.
- elif (type(params) == tuple or type(params) == list) and len(params) ==
4:
- num_params = 4
- spheroid(params, time_scale, d_scale, angle_units, param_types,
spheroid_type)
-
- # Ellipsoidal alignment.
- elif (type(params) == tuple or type(params) == list) and len(params) ==
6:
- num_params = 6
- ellipsoid(params, time_scale, d_scale, angle_units, param_types)
-
- # Unknown.
+ # (Axx, Ayy, Axy, Axz, Ayz).
+ if param_types == 0:
+ # Unpack the tuple.
+ Axx, Ayy, Axy, Axz, Ayz = params
+
+ # Scaling.
+ Axx = Axx * scale
+ Ayy = Ayy * scale
+ Axy = Axy * scale
+ Axz = Axz * scale
+ Ayz = Ayz * scale
+
+ # Set the parameters.
+ set(value=[Axx, Ayy, Axy, Axz, Ayz], param=['Axx', 'Ayy', 'Axy',
'Axz', 'Ayz'])
+
+ # (Azz, Axx-yy, Axy, Axz, Ayz).
+ elif param_types == 1:
+ # Unpack the tuple.
+ Azz, Axxyy, Axy, Axz, Ayz = params
+
+ # Scaling.
+ Azz = Azz * scale
+ Axxyy = Axxyy * scale
+ Axy = Axy * scale
+ Axz = Axz * scale
+ Ayz = Ayz * scale
+
+ # Set the parameters.
+ set(value=[Azz, Axxyy, Axy, Axz, Ayz], param=['Azz', 'Axxyy', 'Axy',
'Axz', 'Ayz'])
+
+ # Unknown parameter combination.
else:
- raise RelaxError, "The alignment tensor parameters " + `params` + "
are of an unknown type."
+ raise RelaxUnknownParamCombError, ('param_types', param_types)
# Test the validity of the parameters.
- test_params(num_params)
+ test_params()
def map_bounds(run, param):
@@ -1211,109 +1223,6 @@
fold_angles()
-def spheroid(params=None, time_scale=None, d_scale=None, angle_units=None,
param_types=None, spheroid_type=None):
- """Function for setting up a spheroidal alignment tensor.
-
- @param params: The alignment tensor parameter.
- @type params: float
- @param time_scale: The correlation time scaling value.
- @type time_scale: float
- @param d_scale: The alignment tensor eigenvalue scaling value.
- @type d_scale: float
- @param angle_units: The units for the angle parameters which can be
either 'deg' or 'rad'.
- @type angle_units: str
- @param param_types: The type of parameters supplied. These
correspond to 0: {tm, Da, theta,
- phi}, 1: {Diso, Da, theta, phi}, 2: {tm, Dratio,
theta, phi}, 3: {Dpar,
- Dper, theta, phi}, 4: {Diso, Dratio, theta, phi}.
- @type param_types: int
- @param spheroid_type: A string which, if supplied together with
spheroid parameters, will
- restrict the tensor to either being 'oblate' or
'prolate'.
- @type spheroid_type: str
- """
-
- # Alias the current data pipe.
- cdp = relax_data_store[relax_data_store.current_pipe]
-
- # The alignment type.
- cdp.diff_tensor.type = 'spheroid'
-
- # Spheroid alignment type.
- allowed_types = [None, 'oblate', 'prolate']
- if spheroid_type not in allowed_types:
- raise RelaxError, "The 'spheroid_type' argument " + `spheroid_type`
+ " should be 'oblate', 'prolate', or None."
- cdp.diff_tensor.spheroid_type = spheroid_type
-
- # (tm, Da, theta, phi).
- if param_types == 0:
- # Unpack the tuple.
- tm, Da, theta, phi = params
-
- # Scaling.
- tm = tm * time_scale
- Da = Da * d_scale
-
- # Set the parameters.
- set(value=[tm, Da], param=['tm', 'Da'])
-
- # (Diso, Da, theta, phi).
- elif param_types == 1:
- # Unpack the tuple.
- Diso, Da, theta, phi = params
-
- # Scaling.
- Diso = Diso * d_scale
- Da = Da * d_scale
-
- # Set the parameters.
- set(value=[Diso, Da], param=['Diso', 'Da'])
-
- # (tm, Dratio, theta, phi).
- elif param_types == 2:
- # Unpack the tuple.
- tm, Dratio, theta, phi = params
-
- # Scaling.
- tm = tm * time_scale
-
- # Set the parameters.
- set(value=[tm, Dratio], param=['tm', 'Dratio'])
-
- # (Dpar, Dper, theta, phi).
- elif param_types == 3:
- # Unpack the tuple.
- Dpar, Dper, theta, phi = params
-
- # Scaling.
- Dpar = Dpar * d_scale
- Dper = Dper * d_scale
-
- # Set the parameters.
- set(value=[Dpar, Dper], param=['Dpar', 'Dper'])
-
- # (Diso, Dratio, theta, phi).
- elif param_types == 4:
- # Unpack the tuple.
- Diso, Dratio, theta, phi = params
-
- # Scaling.
- Diso = Diso * d_scale
-
- # Set the parameters.
- set(value=[Diso, Dratio], param=['Diso', 'Dratio'])
-
- # Unknown parameter combination.
- else:
- raise RelaxUnknownParamCombError, ('param_types', param_types)
-
- # Convert the angles to radians.
- if angle_units == 'deg':
- theta = (theta / 360.0) * 2.0 * pi
- phi = (phi / 360.0) * 2.0 * pi
-
- # Set the orientational parameters.
- set(value=[theta, phi], param=['theta', 'phi'])
-
-
def test_params(num_params):
"""Function for testing the validity of the input parameters."""
r4003 - /branches/N_state_model/generic_fns/align_tensor.py