Author: bugman
Date: Mon Feb 16 09:58:08 2015
New Revision: 27645
URL: http://svn.gna.org/viewcvs/relax?rev=27645&view=rev
Log:
Implemented the back-end of the frame_order.distribute user function.
This follows the design of the pseudo-Brownian simulation frame_order.simulate
user function. The
specific_analyses.frame_order.uf.distribute() function has been created as a
modified copy of the
simulate() function of the same module. This simply performs checks and
assembles the data, passing
into the new lib.frame_order.simulate.uniform_distribution() function, which
itself is a modified
copy of the brownian() function in the same module.
Modified:
branches/frame_order_cleanup/lib/frame_order/simulation.py
branches/frame_order_cleanup/specific_analyses/frame_order/uf.py
branches/frame_order_cleanup/user_functions/frame_order.py
Modified: branches/frame_order_cleanup/lib/frame_order/simulation.py
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/lib/frame_order/simulation.py?rev=27645&r1=27644&r2=27645&view=diff
==============================================================================
--- branches/frame_order_cleanup/lib/frame_order/simulation.py (original)
+++ branches/frame_order_cleanup/lib/frame_order/simulation.py Mon Feb 16
09:58:08 2015
@@ -1,6 +1,6 @@
###############################################################################
# #
-# Copyright (C) 2014 Edward d'Auvergne #
+# Copyright (C) 2014-2015 Edward d'Auvergne #
# #
# This file is part of the program relax (http://www.nmr-relax.com). #
# #
@@ -31,7 +31,7 @@
from lib.errors import RelaxError
from lib.frame_order.variables import MODEL_DOUBLE_ROTOR
from lib.geometry.angles import wrap_angles
-from lib.geometry.rotations import axis_angle_to_R, R_to_tilt_torsion,
tilt_torsion_to_R
+from lib.geometry.rotations import axis_angle_to_R, R_random_hypersphere,
R_to_tilt_torsion, tilt_torsion_to_R
from lib.geometry.vectors import random_unit_vector
@@ -209,3 +209,165 @@
# Save the result.
structure.write_pdb(file=file)
+
+
+def uniform_distribution(file=None, model=None, structure=None, parameters={},
eigenframe=None, pivot=None, atom_id=None, total=1000):
+ """Uniform distribution of the frame order motions.
+
+ @keyword file: The opened and writable file object to place the
PDB models of the distribution into.
+ @type file: str
+ @keyword structure: The internal structural object containing the
domain to distribute as a single model.
+ @type structure: lib.structure.internal.object.Internal instance
+ @keyword model: The frame order model to distribute.
+ @type model: str
+ @keyword parameters: The dictionary of model parameter values. The key
is the parameter name and the value is the value.
+ @type parameters: dict of float
+ @keyword eigenframe: The full 3D eigenframe of the frame order motions.
+ @type eigenframe: numpy rank-2, 3D float64 array
+ @keyword pivot: The list of pivot points of the frame order
motions.
+ @type pivot: numpy rank-2 (N, 3) float64 array
+ @keyword atom_id: The atom ID string for the atoms in the structure
to rotate - i.e. the moving domain.
+ @type atom_id: None or str
+ @keyword total: The total number of states in the distribution.
+ @type total: int
+ """
+
+ # Check the structural object.
+ if structure.num_models() > 1:
+ raise RelaxError("Only a single model is supported.")
+
+ # Set the model number.
+ structure.set_model(model_orig=None, model_new=1)
+
+ # Generate the internal structural selection object.
+ selection = structure.selection(atom_id)
+
+ # The initial states and motional limits.
+ num_states = len(pivot)
+ states = zeros((num_states, 3, 3), float64)
+ theta_max = []
+ sigma_max = []
+ for i in range(num_states):
+ states[i] = eye(3)
+ theta_max.append(None)
+ sigma_max.append(None)
+
+ # Initialise the rotation matrix data structures.
+ R = eye(3, dtype=float64)
+
+ # Axis permutations.
+ perm = [None]
+ if model == MODEL_DOUBLE_ROTOR:
+ perm = [[2, 0, 1], [1, 2, 0]]
+ perm_rev = [[1, 2, 0], [2, 0, 1]]
+
+ # The maximum cone opening angles (isotropic cones).
+ if 'cone_theta' in parameters:
+ theta_max[0] = parameters['cone_theta']
+
+ # The maximum cone opening angles (isotropic cones).
+ theta_x = None
+ theta_y = None
+ if 'cone_theta_x' in parameters:
+ theta_x = parameters['cone_theta_x']
+ theta_y = parameters['cone_theta_y']
+
+ # The maximum torsion angle.
+ if 'cone_sigma_max' in parameters:
+ sigma_max[0] = parameters['cone_sigma_max']
+ elif 'free rotor' in model:
+ sigma_max[0] = pi
+
+ # The second torsion angle.
+ if 'cone_sigma_max_2' in parameters:
+ sigma_max[1] = parameters['cone_sigma_max_2']
+
+ # Printout.
+ print("\nGenerating the distribution:")
+
+ # Distribution.
+ current_state = 1
+ while True:
+ # End.
+ if current_state == total:
+ break
+
+ # Loop over each state, or motional mode.
+ inside = True
+ for i in range(num_states):
+ # The random rotation matrix.
+ R_random_hypersphere(R)
+
+ # Shift the current state.
+ states[i] = dot(R, states[i])
+
+ # Rotation in the eigenframe.
+ R_eigen = dot(transpose(eigenframe), dot(states[i], eigenframe))
+
+ # Axis permutation to shift each rotation axis to Z.
+ if perm[i] != None:
+ for j in range(3):
+ R_eigen[:, j] = R_eigen[perm[i], j]
+ for j in range(3):
+ R_eigen[j, :] = R_eigen[j, perm[i]]
+
+ # The angles.
+ phi, theta, sigma = R_to_tilt_torsion(R_eigen)
+ sigma = wrap_angles(sigma, -pi, pi)
+
+ # Determine theta_max for the pseudo-ellipse models.
+ if theta_x != None:
+ theta_max[i] = 1.0 / sqrt((cos(phi) / theta_x)**2 + (sin(phi)
/ theta_y)**2)
+
+ # The cone opening angle is outside of the limit.
+ if theta_max[i] != None:
+ if theta > theta_max[i]:
+ inside = False
+
+ # No tilt component.
+ else:
+ theta = 0.0
+ phi = 0.0
+
+ # The torsion angle is outside of the limits.
+ if sigma_max[i] != None:
+ if sigma > sigma_max[i]:
+ inside = False
+ elif sigma < -sigma_max[i]:
+ inside = False
+ else:
+ sigma = 0.0
+
+ # Reconstruct the rotation matrix, in the eigenframe, without
sigma.
+ tilt_torsion_to_R(phi, theta, sigma, R_eigen)
+
+ # Reverse axis permutation to shift each rotation z-axis back.
+ if perm[i] != None:
+ for j in range(3):
+ R_eigen[:, j] = R_eigen[perm_rev[i], j]
+ for j in range(3):
+ R_eigen[j, :] = R_eigen[j, perm_rev[i]]
+
+ # Rotate back out of the eigenframe.
+ states[i] = dot(eigenframe, dot(R_eigen, transpose(eigenframe)))
+
+ # The state is outside of the distribution.
+ if not inside:
+ continue
+
+ # Progress.
+ sys.stdout.write('.')
+ sys.stdout.flush()
+
+ # Increment the snapshot number.
+ current_state += 1
+
+ # Copy the original structural data.
+ structure.add_model(model=current_state, coords_from=1)
+
+ # Rotate the model.
+ for i in range(num_states):
+ structure.rotate(R=states[i], origin=pivot[i],
model=current_state, selection=selection)
+
+ # Save the result.
+ structure.write_pdb(file=file)
Modified: branches/frame_order_cleanup/specific_analyses/frame_order/uf.py
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/specific_analyses/frame_order/uf.py?rev=27645&r1=27644&r2=27645&view=diff
==============================================================================
--- branches/frame_order_cleanup/specific_analyses/frame_order/uf.py
(original)
+++ branches/frame_order_cleanup/specific_analyses/frame_order/uf.py Mon Feb
16 09:58:08 2015
@@ -1,6 +1,6 @@
###############################################################################
# #
-# Copyright (C) 2009-2014 Edward d'Auvergne #
+# Copyright (C) 2009-2015 Edward d'Auvergne #
# #
# This file is part of the program relax (http://www.nmr-relax.com). #
# #
@@ -33,7 +33,7 @@
from lib.arg_check import is_float_array
from lib.check_types import is_float
from lib.errors import RelaxError, RelaxFault
-from lib.frame_order.simulation import brownian
+from lib.frame_order.simulation import brownian, uniform_distribution
from lib.frame_order.variables import MODEL_DOUBLE_ROTOR, MODEL_ISO_CONE,
MODEL_ISO_CONE_FREE_ROTOR, MODEL_ISO_CONE_TORSIONLESS, MODEL_LIST,
MODEL_LIST_FREE_ROTORS, MODEL_LIST_ISO_CONE, MODEL_LIST_PSEUDO_ELLIPSE,
MODEL_LIST_RESTRICTED_TORSION, MODEL_PSEUDO_ELLIPSE,
MODEL_PSEUDO_ELLIPSE_TORSIONLESS, MODEL_RIGID
from lib.geometry.coord_transform import cartesian_to_spherical,
spherical_to_cartesian
from lib.geometry.rotations import euler_to_R_zyz, R_to_euler_zyz
@@ -45,6 +45,73 @@
from specific_analyses.frame_order.geometric import average_position,
create_ave_pos, create_geometric_rep, generate_axis_system
from specific_analyses.frame_order.optimisation import count_sobol_points
from specific_analyses.frame_order.parameters import assemble_param_vector,
update_model
+
+
+def distribute(file="distribution.pdb.bz2", dir=None, total=1000, model=1,
force=True):
+ """Create a uniform distribution of structures for the frame order motions.
+
+ @keyword file: The PDB file for storing the frame order motional
distribution. The compression is determined automatically by the file
extensions '*.pdb', '*.pdb.gz', and '*.pdb.bz2'.
+ @type file: str
+ @keyword dir: The directory name to place the file into.
+ @type dir: str or None
+ @keyword total: The total number of states/model/structures in the
distribution.
+ @type total: int
+ @keyword model: Only one model from an analysed ensemble of structures
can be used for the distribution, as the corresponding PDB file consists of one
model per state.
+ @type model: int
+ @keyword force: A flag which, if set to True, will overwrite the any
pre-existing file.
+ @type force: bool
+ """
+
+ # Printout.
+ print("Uniform distribution of structures representing the frame order
motions.")
+
+ # Checks.
+ check_pipe()
+ check_model()
+ check_domain()
+ check_parameters()
+ check_pivot()
+
+ # Skip the rigid model.
+ if cdp.model == MODEL_RIGID:
+ print("Skipping the rigid model.")
+ return
+
+ # Open the output file.
+ file = open_write_file(file_name=file, dir=dir, force=force)
+
+ # The parameter values.
+ values = assemble_param_vector()
+ params = {}
+ i = 0
+ for name in cdp.params:
+ params[name] = values[i]
+ i += 1
+
+ # The structure.
+ structure = deepcopy(cdp.structure)
+ if structure.num_models() > 1:
+ structure.collapse_ensemble(model_num=model)
+
+ # The pivot points.
+ num_states = 1
+ if cdp.model == MODEL_DOUBLE_ROTOR:
+ num_states = 2
+ pivot = zeros((num_states, 3), float64)
+ for i in range(num_states):
+ pivot[i] = generate_pivot(order=i+1, pdb_limit=True)
+
+ # Shift to the average position.
+ average_position(structure=structure, models=[None])
+
+ # The motional eigenframe.
+ frame = generate_axis_system()
+
+ # Create the distribution.
+ uniform_distribution(file=file, model=cdp.model, structure=structure,
parameters=params, eigenframe=frame, pivot=pivot, atom_id=domain_moving(),
total=total)
+
+ # Close the file.
+ file.close()
def pdb_model(ave_pos="ave_pos", rep="frame_order", dir=None, compress_type=0,
size=30.0, inc=36, model=1, force=False):
Modified: branches/frame_order_cleanup/user_functions/frame_order.py
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/user_functions/frame_order.py?rev=27645&r1=27644&r2=27645&view=diff
==============================================================================
--- branches/frame_order_cleanup/user_functions/frame_order.py (original)
+++ branches/frame_order_cleanup/user_functions/frame_order.py Mon Feb 16
09:58:08 2015
@@ -34,7 +34,7 @@
from graphics import WIZARD_IMAGE_PATH
from lib.frame_order.variables import MODEL_DOUBLE_ROTOR, MODEL_FREE_ROTOR,
MODEL_ISO_CONE, MODEL_ISO_CONE_FREE_ROTOR, MODEL_ISO_CONE_TORSIONLESS,
MODEL_PSEUDO_ELLIPSE, MODEL_PSEUDO_ELLIPSE_FREE_ROTOR,
MODEL_PSEUDO_ELLIPSE_TORSIONLESS, MODEL_RIGID, MODEL_ROTOR
from specific_analyses.frame_order.optimisation import count_sobol_points
-from specific_analyses.frame_order.uf import sobol_setup, pdb_model,
permute_axes, pivot, quad_int, ref_domain, select_model, simulate
+from specific_analyses.frame_order.uf import distribute, sobol_setup,
pdb_model, permute_axes, pivot, quad_int, ref_domain, select_model, simulate
from user_functions.data import Uf_info; uf_info = Uf_info()
from user_functions.data import Uf_tables; uf_tables = Uf_tables()
from user_functions.objects import Desc_container
@@ -116,7 +116,7 @@
uf.desc[-1].add_paragraph("To visualise the frame order motions, this user
function generates a distribution of structures randomly within the bounds of
the uniform distribution of the frame order model. The original structure is
rotated randomly and only accepted for the distribution if it is within the
bounds. This is a more faithful representation of the dynamics than the
pseudo-Brownian simulation user function.")
uf.desc[-1].add_paragraph("Note that the RDC and PCS data does not contain
information about all parts of the real distribution of structures. Therefore
the structures in this distribution only represent the components of the
distribution present in the data, as modelled by the frame order models.")
uf.desc[-1].add_paragraph("As the distribution consists of one model per
state, if an ensemble of structures has been analysed, only one model from the
ensemble can be used for the representation.")
-uf.backend = simulate
+uf.backend = distribute
uf.menu_text = "&distribute"
uf.gui_icon = "oxygen.actions.document-save"
uf.wizard_height_desc = 420
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