Author: bugman
Date: Wed Nov 25 18:38:40 2015
New Revision: 28119
URL: http://svn.gna.org/viewcvs/relax?rev=28119&view=rev
Log:
Fixes and improvements for the graphs produced by the structure.pca user
function.
The different sets are now correctly created, and are now labelled in the plots.
Modified:
trunk/pipe_control/structure/main.py
Modified: trunk/pipe_control/structure/main.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/pipe_control/structure/main.py?rev=28119&r1=28118&r2=28119&view=diff
==============================================================================
--- trunk/pipe_control/structure/main.py (original)
+++ trunk/pipe_control/structure/main.py Wed Nov 25 18:38:40 2015
@@ -1059,6 +1059,7 @@
weights[struct] = 0.0
# Perform the PC analysis.
+ print("\n\nStarting the PCA analysis.\n")
values, vectors, proj = pca_analysis(coord=coord, weights=weights,
algorithm=algorithm, num_modes=num_modes)
# Store the values.
@@ -1071,27 +1072,31 @@
# Assemble the data.
data = [[[]]]
current = None
+ labels = []
for struct in range(M):
# Create a unique ID for pipe and molecule name.
id = "%s - %s" % (object_id_list[struct], molecule_list[struct])
if current == None:
current = id
+ labels.append(current)
# Start a new set.
if current != id:
data[-1].append([])
+ current = id
+ labels.append(current)
# Add the projection.
data[-1][-1].append([proj[mode, struct], proj[mode+1, struct]])
# The number of graph sets.
- sets = len(data[0][0])
+ sets = len(labels)
# Open the file for writing.
file = open_write_file("graph_pc%s_pc%s.agr" % (mode+1, mode+2),
dir=dir, force=True)
# The header.
- write_xy_header(format=format, file=file, title="Principle component
projections", sets=[sets], axis_labels=[['PC mode %i (\cE\C)' % (mode+1), 'PC
mode %i (\cE\C)' % (mode+2)]], linestyle=[[0]*sets])
+ write_xy_header(format=format, file=file, title="Principle component
projections", sets=[sets], set_names=[labels], axis_labels=[['PC mode %i
(\cE\C)' % (mode+1), 'PC mode %i (\cE\C)' % (mode+2)]], linestyle=[[0]*sets])
# The data.
write_xy_data(format=format, data=data, file=file, graph_type='xy')
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