Author: bugman
Date: Fri Jan 16 18:38:19 2015
New Revision: 27199
URL: http://svn.gna.org/viewcvs/relax?rev=27199&view=rev
Log:
Improvements for the rdc.corr_plot user function - the plot range is now
determined by the data.
Modified:
trunk/pipe_control/rdc.py
Modified: trunk/pipe_control/rdc.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/pipe_control/rdc.py?rev=27199&r1=27198&r2=27199&view=diff
==============================================================================
--- trunk/pipe_control/rdc.py (original)
+++ trunk/pipe_control/rdc.py Fri Jan 16 18:38:19 2015
@@ -1,6 +1,6 @@
###############################################################################
# #
-# Copyright (C) 2003-2014 Edward d'Auvergne #
+# Copyright (C) 2003-2015 Edward d'Auvergne #
# #
# This file is part of the program relax (http://www.nmr-relax.com). #
# #
@@ -24,7 +24,7 @@
# Python module imports.
from copy import deepcopy
-from math import pi, sqrt
+from math import ceil, floor, pi, sqrt
from numpy import array, int32, float64, ones, transpose, zeros
from numpy.linalg import norm
import sys
@@ -416,6 +416,8 @@
data.append([[-100, -100, 0], [100, 100, 0]])
# Loop over the RDC data.
+ min_rdc = 1e100
+ max_rdc = -1e100
for align_id in cdp.rdc_ids:
# Append a new list for this alignment.
data.append([])
@@ -433,6 +435,8 @@
# Skip if data is missing.
if not hasattr(interatom, 'rdc') or not hasattr(interatom,
'rdc_bc') or not align_id in interatom.rdc or not align_id in interatom.rdc_bc:
continue
+ if interatom.rdc[align_id] == None or interatom.rdc_bc[align_id]
== None:
+ continue
# Convert between the 2D and D notation.
rdc_bc = convert(interatom.rdc_bc[align_id],
interatom.rdc_data_types[align_id], align_id)
@@ -454,6 +458,18 @@
# Append the data.
data[-1].append([rdc_bc, rdc])
+ # The minimum of all data sets.
+ if rdc < min_rdc:
+ min_rdc = rdc
+ if rdc_bc < min_rdc:
+ min_rdc = rdc_bc
+
+ # The maximum of all data sets.
+ if rdc > max_rdc:
+ max_rdc = rdc
+ if rdc_bc > max_rdc:
+ max_rdc = rdc_bc
+
# Errors.
if err_flag:
if hasattr(interatom, 'rdc_err') and align_id in
interatom.rdc_err:
@@ -467,6 +483,10 @@
# The data size.
size = len(data)
+ # Round the data limits.
+ max_rdc = ceil(max_rdc)
+ min_rdc = floor(min_rdc)
+
# Only one data set.
data = [data]
@@ -479,7 +499,7 @@
# Grace file.
if format == 'grace':
# The header.
- grace.write_xy_header(file=file, title=title, subtitle=subtitle,
world=[[-50, -50, 50, 50]], sets=[size], set_names=[[None]+cdp.rdc_ids],
linestyle=[[2]+[0]*size], data_type=['rdc', 'rdc_bc'],
axis_labels=[axis_labels], tick_major_spacing=[[10, 10]], tick_minor_count=[[9,
9]], legend_pos=[[1, 0.5]])
+ grace.write_xy_header(file=file, title=title, subtitle=subtitle,
world=[[min_rdc, min_rdc, max_rdc, max_rdc]], sets=[size],
set_names=[[None]+cdp.rdc_ids], linestyle=[[2]+[0]*size], data_type=['rdc',
'rdc_bc'], axis_labels=[axis_labels], tick_major_spacing=[[10, 10]],
tick_minor_count=[[9, 9]], legend_pos=[[1, 0.5]])
# The main data.
grace.write_xy_data(data=data, file=file, graph_type=graph_type,
autoscale=False)
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