Author: tlinnet
Date: Wed Jul 30 18:07:44 2014
New Revision: 24849
URL: http://svn.gna.org/viewcvs/relax?rev=24849&view=rev
Log:
Modified back-end of plot_disp_curves() to reflect changes to the front-end
function.
sr #3124(https://gna.org/support/?3124): Grace graphs production for R1rho
analysis with R2_eff as function of Omega_eff.
sr #3138(https://gna.org/support/?3138): Interpolating theta through
spin-lock offset [Omega], rather than spin-lock field strength [w1].
Modified:
branches/r1rho_plotting/specific_analyses/relax_disp/data.py
Modified: branches/r1rho_plotting/specific_analyses/relax_disp/data.py
URL:
http://svn.gna.org/viewcvs/relax/branches/r1rho_plotting/specific_analyses/relax_disp/data.py?rev=24849&r1=24848&r2=24849&view=diff
==============================================================================
--- branches/r1rho_plotting/specific_analyses/relax_disp/data.py
(original)
+++ branches/r1rho_plotting/specific_analyses/relax_disp/data.py Wed
Jul 30 18:07:44 2014
@@ -53,6 +53,7 @@
# Python module imports.
from math import cos, pi, sin, sqrt
from numpy import array, float64, int32, ones, zeros
+from os import F_OK, access
from os.path import expanduser
from random import gauss
from re import search
@@ -1798,44 +1799,43 @@
# 1H MMQ flag.
proton_mmq_flag = has_proton_mmq_cpmg()
- # Plot dispersion curves, extending over number of dispersion points.
- file_name_ini = "disp"
+ # Determine file name:
+ if y_axis == Y_AXIS_R2_EFF and x_axis == X_AXIS_DISP and interpolate ==
INTERPOLATE_DISP:
+ file_name_ini = "disp"
+
+ # Special file name for R2_R1RHO data.
+ elif has_r1rho_exp_type and y_axis == Y_AXIS_R2_EFF and x_axis !=
X_AXIS_DISP:
+ file_name_ini = "%s_vs_%s_inter_%s"%("r1rho", x_axis, interpolate)
+
+ else:
+ file_name_ini = "%s_vs_%s_inter_%s"%(y_axis, x_axis, interpolate)
+
+ # Plot dispersion curves.
plot_disp_curves_to_file(file_name_ini=file_name_ini, dir=dir,
y_axis=y_axis, x_axis=x_axis, interpolate=interpolate, num_points=num_points,
extend_hz=extend_hz, extend_ppm=extend_ppm, force=force,
proton_mmq_flag=proton_mmq_flag)
-
- # For R1rho models, interpolate through spin-lock field strength, and
plot R1rho R2 as function of effective field in rotating frame w_eff.
- if cdp.exp_type_list == [EXP_TYPE_R1RHO]:
- y_axis = Y_AXIS_R2_R1RHO
- x_axis = X_AXIS_W_EFF
- file_name_ini = "%s_vs_%s_inter_%s"%(y_axis, x_axis, interpolate)
- plot_disp_curves_to_file(file_name_ini=file_name_ini, dir=dir,
y_axis=y_axis, x_axis=x_axis, interpolate=interpolate, num_points=num_points,
extend_hz=extend_hz, extend_ppm=extend_ppm, force=force,
proton_mmq_flag=proton_mmq_flag)
-
- y_axis = Y_AXIS_R2_EFF
- x_axis = X_AXIS_THETA
- file_name_ini = "%s_vs_%s_inter_%s"%("r1rho", x_axis, interpolate)
- plot_disp_curves_to_file(file_name_ini=file_name_ini, dir=dir,
y_axis=y_axis, x_axis=x_axis, interpolate=interpolate, num_points=num_points,
extend_hz=extend_hz, extend_ppm=extend_ppm, force=force,
proton_mmq_flag=proton_mmq_flag)
-
- y_axis = Y_AXIS_R2_EFF
- x_axis = X_AXIS_THETA
- interpolate = INTERPOLATE_OFFSET
- file_name_ini = "%s_vs_%s_inter_%s"%("r1rho", x_axis, interpolate)
- plot_disp_curves_to_file(file_name_ini=file_name_ini, dir=dir,
y_axis=y_axis, x_axis=x_axis, interpolate=interpolate, num_points=num_points,
extend_hz=extend_hz, extend_ppm=extend_ppm, force=force,
proton_mmq_flag=proton_mmq_flag)
# Write a python "grace to PNG/EPS/SVG..." conversion script.
# Open the file for writing.
file_name = "grace2images.py"
- file = open_write_file(file_name, dir, force)
-
- # Write the file.
- script_grace2images(file=file)
-
- # Close the batch script, then make it executable (expanding any ~
characters).
- file.close()
- if dir:
- dir = expanduser(dir)
- chmod(dir + sep + file_name, S_IRWXU|S_IRGRP|S_IROTH)
+ file_path = get_file_path(file_name, dir)
+
+ # Prevent to write the file multiple times.
+ if access(file_path, F_OK) and not force:
+ pass
+
else:
- file_name = expanduser(file_name)
- chmod(file_name, S_IRWXU|S_IRGRP|S_IROTH)
+ file = open_write_file(file_name, dir, force)
+
+ # Write the file.
+ script_grace2images(file=file)
+
+ # Close the batch script, then make it executable (expanding any ~
characters).
+ file.close()
+ if dir:
+ dir = expanduser(dir)
+ chmod(dir + sep + file_name, S_IRWXU|S_IRGRP|S_IROTH)
+ else:
+ file_name = expanduser(file_name)
+ chmod(file_name, S_IRWXU|S_IRGRP|S_IROTH)
def plot_disp_curves_to_file(file_name_ini=None, dir=None, y_axis=None,
x_axis=None, interpolate=None, num_points=None, extend_hz=None,
extend_ppm=None, force=None, proton_mmq_flag=None):
r24849 - /branches/r1rho_plotting/specific_analyses/relax_disp/data.py