Author: bugman
Date: Fri Feb 19 17:03:42 2010
New Revision: 10780
URL: http://svn.gna.org/viewcvs/relax?rev=10780&view=rev
Log:
Redesign of get_data() and deletion of determine_graph_type().
get_data() determines the graph type in a few lines of code, so
determine_graph_type() is not
necessary. get_data() now returns the 4D grace graph data structure, the
labels for the data sets,
and the graph_type.
Modified:
1.3/generic_fns/grace.py
Modified: 1.3/generic_fns/grace.py
URL:
http://svn.gna.org/viewcvs/relax/1.3/generic_fns/grace.py?rev=10780&r1=10779&r2=10780&view=diff
==============================================================================
--- 1.3/generic_fns/grace.py (original)
+++ 1.3/generic_fns/grace.py Fri Feb 19 17:03:42 2010
@@ -38,74 +38,6 @@
from specific_fns.setup import get_specific_fn
-def determine_graph_type(data, x_data_type=None, plot_data=None):
- """Determine if the graph is of type xy, xydy, xydx, or xydxdy.
-
- @param data: The graph numerical data.
- @type data: list of lists of float
- @keyword x_data_type: The category of the X-axis data.
- @type x_data_type: str
- @keyword plot_data: The type of the plotted data, one of 'value',
'error', or 'sim'.
- @type plot_data: str
- @return: The graph type, which can be one of xy, xydy,
xydx, or xydxdy.
- @rtype: str
- """
-
- # Initial flags.
- x_errors = 0
- y_errors = 0
-
- # Loop over the data.
- for i in xrange(len(data)):
- # X-axis errors.
- if x_data_type != 'spin' and data[i][-3] != None:
- x_errors = 1
-
- # Y-axis errors.
- if data[i][-1] != None:
- y_errors = 1
-
- # Plot of values.
- if plot_data == 'value':
- # xy plot with errors along both axes.
- if x_errors and y_errors:
- graph_type = 'xydxdy'
-
- # xy plot with errors along the Y-axis.
- elif y_errors:
- graph_type = 'xydy'
-
- # xy plot with errors along the X-axis.
- elif x_errors:
- graph_type = 'xydx'
-
- # xy plot with no errors.
- else:
- graph_type = 'xy'
-
- # Plot of errors.
- elif plot_data == 'error':
- # xy plot of spin vs error.
- if x_data_type == 'spin' and y_errors:
- graph_type = 'xy'
-
- # xy plot of error vs error.
- elif x_errors and y_errors:
- graph_type = 'xy'
-
- # Invalid argument combination.
- else:
- raise RelaxError("When plotting errors, the errors must exist.")
-
- # Plot of simulation values.
- else:
- # xy plot with no errors.
- graph_type = 'xy'
-
- # Return the graph type.
- return graph_type
-
-
def determine_seq_type(spin_id=None):
"""Determine the spin sequence data type.
@@ -135,7 +67,7 @@
def get_data(spin_id=None, x_data_type=None, y_data_type=None,
plot_data=None):
- """Get all the xy data.
+ """Return all the xy data, along with the graph type and names for the
graph sets.
@keyword spin_id: The spin identification string.
@type spin_id: str
@@ -145,12 +77,15 @@
@type y_data_type: str
@keyword plot_data: The type of the plotted data, one of 'value',
'error', or 'sim'.
@type plot_data: str
- @return: The graph numerical data.
- @rtype: list of lists of float
- """
-
- # Initialise the data structure.
- data = []
+ @return: The 4D graph numerical data structure, the graph
type (i.e. on of 'xy', 'xydy', or 'xydxdy'), and the labels for the graph
sets.
+ @rtype: list of lists of lists of float, str, and list
of str
+ """
+
+ # Initialise the 4D data structure (Gx, Sx, data point, data point
info), and graph set labels.
+ data = [[]]
+ set_labels = []
+ x_err_flag = False
+ y_err_flag = False
# Specific x and y value returning functions.
x_return_value = y_return_value = get_specific_fn('return_value',
pipes.get_type())
@@ -166,65 +101,104 @@
y_return_value = generic_fns.minimise.return_value
y_return_conversion_factor =
generic_fns.minimise.return_conversion_factor
- # Loop over the spins.
- for spin, mol_name, res_num, res_name, spin_id in
spin_loop(full_info=True, return_id=True):
- # Skip deselected spins.
- if not spin.select:
- continue
-
- # Number of data points per spin.
+ # Number of graph sets.
+ if plot_data == 'sim':
+ sets = cdp.sim_number
+ else:
+ sets = 1
+
+ # Loop over the data points.
+ for i in range(sets):
+ # The graph label.
+ set_label = ''
if plot_data == 'sim':
- points = cdp.sim_number
- else:
- points = 1
-
- # Loop over the data points.
- for j in xrange(points):
- # Initialise an empty array for the individual spin data.
- spin_data = [mol_name, res_num, res_name, spin.num, spin.name,
None, None, None, None]
-
- # FIXME: Need to work out how the spin_id string can be handled
in Grace.
- # Spin ID string on the x-axis.
- #if x_data_type == 'spin':
- # spin_data[-4] = spin_id
- # Residue number.
+ set_label = "Sim: %i" % i
+
+ # The sim number.
+ sim = None
+ if plot_data == 'sim':
+ sim = i
+
+ # Spin names list (for creating new graph sets).
+ spin_names = []
+
+ # Loop over the spins.
+ for spin, mol_name, res_num, res_name, spin_id in
spin_loop(full_info=True, return_id=True):
+ # Skip deselected spins.
+ if not spin.select:
+ continue
+
+ # A new spin type (on data set per spin type).
+ if spin.name not in spin_names:
+ # Append a new set structure.
+ data[0].append([])
+
+ # Append the label.
+ set_labels.append(set_label + "%s spins." % spin.name)
+
+ # Add the spin name to the list.
+ spin_names.append(spin.name)
+
+ # The set index.
+ index = i * len(spin_names) + spin_names.index(spin.name)
+
+ # Initialise and alias point structure.
+ data[0][index].append([])
+ point = data[0][index][-1]
+
+ # The X data (plotted as residue numbers).
if x_data_type == 'spin':
- spin_data[-4] = res_num
-
- # Parameter value for the x-axis.
+ x_val = res_num
+ x_err = None
+
+ # The X data (plotted as values).
else:
- # Get the x-axis values and errors.
- if plot_data == 'sim':
- spin_data[-4], spin_data[-3] = x_return_value(spin,
x_data_type, sim=j)
- else:
- spin_data[-4], spin_data[-3] = x_return_value(spin,
x_data_type)
-
- # Get the y-axis values and errors.
- if plot_data == 'sim':
- spin_data[-2], spin_data[-1] = y_return_value(spin,
y_data_type, sim=j)
+ # Append the x-axis values and errors.
+ x_val, x_err = x_return_value(spin, x_data_type, sim=sim)
+
+ # The Y data (plotted as residue numbers).
+ if y_data_type == 'spin':
+ y_val = res_num
+ y_err = None
+
+ # The Y data (plotted as values).
else:
- spin_data[-2], spin_data[-1] = y_return_value(spin,
y_data_type)
-
- # Go to the next spin if there is missing data.
- if spin_data[-4] == None or spin_data[-2] == None:
+ # Append the y-axis values and errors.
+ y_val, y_err = y_return_value(spin, y_data_type, sim=sim)
+
+ # Go to the next spin if there is missing xy data.
+ if x_val == None or y_val == None:
continue
- # X-axis conversion factors.
- if x_data_type != 'spin':
- spin_data[-4] = array(spin_data[-4]) /
x_return_conversion_factor(x_data_type, spin)
- if spin_data[-3]:
- spin_data[-3] = array(spin_data[-3]) /
x_return_conversion_factor(x_data_type, spin)
-
- # Y-axis conversion factors.
- spin_data[-2] = array(spin_data[-2]) /
y_return_conversion_factor(y_data_type, spin)
- if spin_data[-1]:
- spin_data[-1] = array(spin_data[-1]) /
y_return_conversion_factor(y_data_type, spin)
-
- # Append the array to the full data structure.
- data.append(spin_data)
+ # Conversion factors.
+ x_val = x_val / x_return_conversion_factor(x_data_type, spin)
+ if x_err:
+ x_err = x_err / x_return_conversion_factor(x_data_type, spin)
+ y_val = y_val / y_return_conversion_factor(y_data_type, spin)
+ if y_err:
+ y_err = y_err / y_return_conversion_factor(y_data_type, spin)
+
+ # Append the data.
+ point.append(x_val)
+ point.append(y_val)
+ point.append(x_err)
+ point.append(y_err)
+
+ # Error flags.
+ if x_err and not x_err_flag:
+ x_err_flag = True
+ if y_err and not y_err_flag:
+ y_err_flag = True
+
+ # The graph type.
+ graph_type = 'xy'
+ if x_err_flag:
+ graph_type = graph_type + 'dx'
+ if y_err_flag:
+ graph_type = graph_type + 'dy'
# Return the data.
- return data
+ return data, set_labels, graph_type
def view(file=None, dir=None, grace_exe='xmgrace'):
@@ -291,7 +265,7 @@
file = open_write_file(file, dir, force)
# Get the data.
- data = get_data(spin_id, x_data_type=x_data_type,
y_data_type=y_data_type, plot_data=plot_data)
+ data, set_names, graph_type = get_data(spin_id, x_data_type=x_data_type,
y_data_type=y_data_type, plot_data=plot_data)
# Generate the spin_ids for all the data.
spin_ids = []
@@ -304,23 +278,11 @@
file.close()
return
- # Determine the graph type (ie xy, xydy, xydx, or xydxdy).
- graph_type = determine_graph_type(data, x_data_type=x_data_type,
plot_data=plot_data)
-
- # Test for multiple data sets.
- multi = False
- sets = 1
- set_names = None
- if isinstance(data[0][-4], list) or isinstance(data[0][-4], ndarray):
- multi = True
- sets = len(data)
- set_names = spin_ids
-
# Determine the sequence data type.
seq_type = determine_seq_type(spin_id=spin_ids[0])
# Write the header.
- write_xy_header(sets=sets, file=file, data_type=[x_data_type,
y_data_type], seq_type=[seq_type, None], set_names=set_names, norm=norm)
+ write_xy_header(sets=len(data[0]), file=file, data_type=[x_data_type,
y_data_type], seq_type=[seq_type, None], set_names=set_names, norm=norm)
# Write the data.
write_xy_data(data, file=file, graph_type=graph_type, norm=norm)
r10780 - /1.3/generic_fns/grace.py