Author: bugman
Date: Fri Jan 16 18:38:10 2015
New Revision: 27198
URL: http://svn.gna.org/viewcvs/relax?rev=27198&view=rev
Log:
Improvements for the pcs.corr_plot user function - the plot range is now
determined by the data.
Modified:
trunk/pipe_control/pcs.py
Modified: trunk/pipe_control/pcs.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/pipe_control/pcs.py?rev=27198&r1=27197&r2=27198&view=diff
==============================================================================
--- trunk/pipe_control/pcs.py (original)
+++ trunk/pipe_control/pcs.py Fri Jan 16 18:38:10 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, float64, int32, ones, std, zeros
from numpy.linalg import norm
from random import gauss
@@ -39,8 +39,9 @@
from lib.periodic_table import periodic_table
from lib.physical_constants import pcs_constant
from lib.sequence import read_spin_data, write_spin_data
+from lib.software import grace
from lib.warnings import RelaxWarning, RelaxNoSpinWarning
-from pipe_control import grace, pipes
+from pipe_control import pipes
from pipe_control.align_tensor import get_tensor_index, get_tensor_object,
opt_uses_align_data, opt_uses_tensor
from pipe_control.mol_res_spin import exists_mol_res_spin_data,
generate_spin_id_unique, is_pseudoatom, return_spin, spin_index_loop, spin_loop
from pipe_control.pipes import check_pipe
@@ -387,6 +388,8 @@
types.append(spin.element)
# Loop over the PCS data.
+ min_pcs = 1e100
+ max_pcs = -1e100
for align_id in cdp.pcs_ids:
# Loop over the spin types.
for i in range(len(types)):
@@ -418,9 +421,23 @@
# Skip if data is missing.
if not hasattr(spin, 'pcs') or not hasattr(spin, 'pcs_bc') or
not align_id in spin.pcs or not align_id in spin.pcs_bc:
continue
+ if spin.pcs[align_id] == None or spin.pcs_bc[align_id] == None:
+ continue
# Append the data.
data[-1].append([spin.pcs_bc[align_id], spin.pcs[align_id]])
+
+ # The minimum of all data sets.
+ if spin.pcs[align_id] < min_pcs:
+ min_pcs = spin.pcs[align_id]
+ if spin.pcs_bc[align_id] < min_pcs:
+ min_pcs = spin.pcs_bc[align_id]
+
+ # The maximum of all data sets.
+ if spin.pcs[align_id] > max_pcs:
+ max_pcs = spin.pcs[align_id]
+ if spin.pcs_bc[align_id] > max_pcs:
+ max_pcs = spin.pcs_bc[align_id]
# Errors.
if err_flag:
@@ -434,6 +451,10 @@
# The data size.
size = len(data)
+
+ # Round the data limits.
+ max_pcs = ceil(max_pcs)
+ min_pcs = floor(min_pcs)
# Only one data set.
data = [data]
@@ -453,7 +474,7 @@
set_names.append("%s (%s)" % (cdp.pcs_ids[i], types[j]))
# The header.
- grace.write_xy_header(file=file, title=title, subtitle=subtitle,
world=[[-10, -10, 10, 10]], sets=[size], set_names=[set_names],
linestyle=[[2]+[0]*size], data_type=['pcs_bc', 'pcs'],
axis_labels=[axis_labels], tick_major_spacing=[[1, 1]], tick_minor_count=[[9,
9]], legend_pos=[[1, 0.5]])
+ grace.write_xy_header(file=file, title=title, subtitle=subtitle,
world=[[min_pcs, min_pcs, max_pcs, max_pcs]], sets=[size],
set_names=[set_names], linestyle=[[2]+[0]*size], data_type=['pcs_bc', 'pcs'],
axis_labels=[axis_labels], tick_major_spacing=[[1, 1]], 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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