Author: bugman
Date: Sat Nov 1 14:09:17 2014
New Revision: 26397
URL: http://svn.gna.org/viewcvs/relax?rev=26397&view=rev
Log:
Updated the frame_order_simulate.py script for simulating frame order matrix
elements.
The MODEL variable has been added in preparation for supporting all model
types, and this is now
added to the file name. The Grace header is now also being automatically
generated.
Modified:
branches/frame_order_cleanup/test_suite/shared_data/frame_order/sim_vs_pred_matrix/frame_order_simulate.py
Modified:
branches/frame_order_cleanup/test_suite/shared_data/frame_order/sim_vs_pred_matrix/frame_order_simulate.py
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/shared_data/frame_order/sim_vs_pred_matrix/frame_order_simulate.py?rev=26397&r1=26396&r2=26397&view=diff
==============================================================================
---
branches/frame_order_cleanup/test_suite/shared_data/frame_order/sim_vs_pred_matrix/frame_order_simulate.py
(original)
+++
branches/frame_order_cleanup/test_suite/shared_data/frame_order/sim_vs_pred_matrix/frame_order_simulate.py
Sat Nov 1 14:09:17 2014
@@ -1,4 +1,4 @@
-# relax script!
+# relax script.
# Python module imports.
from math import cos, pi, sin, sqrt
@@ -8,13 +8,14 @@
import sys
# relax module imports.
-from generic_fns.angles import wrap_angles
-from maths_fns.rotation_matrix import R_random_hypersphere, R_to_euler_zyz
+from lib.geometry.angles import wrap_angles
+from lib.geometry.rotations import R_random_hypersphere, R_to_euler_zyz
# Variables.
-SAMPLE_SIZE = 1000000
-TAG = 'out_of_frame'
+MODEL = 'pseudo-ellipse'
+SAMPLE_SIZE = 100
+TAG = 'in_frame'
# Angular restrictions.
THETA_X = pi / 4
@@ -61,7 +62,7 @@
"""
# The tag.
- self.tag = '_%s_theta_%s_ens%s.agr' % (TAG, lower(VAR), SAMPLE_SIZE)
+ self.tag = '_%s_%s_theta_%s_ens%s.agr' % (MODEL, TAG, lower(VAR),
SAMPLE_SIZE)
# Set the initial storage structures.
self.init_storage()
@@ -120,7 +121,7 @@
self.second_frame_order = self.second_frame_order /
float(SAMPLE_SIZE)
# Write the data.
- self.write_data(legends=True)
+ self.write_data()
def get_angle(self, index, deg=False):
@@ -210,36 +211,81 @@
return theta, theta, pi
- def write_data(self, legends=False):
+ def write_data(self):
"""Dump the data to files."""
# Open the files.
- file_1st = open('Sij' + self.tag, 'w')
- file_2nd = open('S2ijkl' + self.tag, 'w')
-
- # Legends.
- if legends:
- # Header for first order matrix.
- graph_num = 0
- for i in range(3):
- for j in range(3):
- # Legend.
- file_1st.write('@ s%i legend \"<\qc\s%s%s\N>\"\n' %
(graph_num, i+1, j+1))
-
- # Inc.
- graph_num = graph_num + 1
-
- # Header for second order matrix.
- graph_num = 0
- for i in range(3):
- for j in range(3):
- for k in range(3):
- for l in range(3):
- # Legend.
- file_2nd.write('@ s%i legend
\"<c%s%s.c%s%s>\"\n' % (graph_num, i+1, j+1, k+1, l+1))
-
- # Inc.
- graph_num = graph_num + 1
+ file_1st = open("Sij" + self.tag, 'w')
+ file_2nd = open("Sijkl" + self.tag, 'w')
+ files = [file_1st, file_2nd]
+
+ # The headers.
+ for i in range(2):
+ # Alias the file.
+ file = files[i]
+
+ # The titles.
+ file.write("@with g0\n")
+ if i == 0:
+ file.write("@ world 0, 0, 180, 1\n")
+ else:
+ file.write("@ world 0, -0.5, 180, 1\n")
+ file.write("@ title \"Simulated frame order matrix
elements\"\n")
+ if i == 0:
+ file.write("@ subtitle \"1\\Sst\\N degree matrix, %i
simulations\"\n" % SAMPLE_SIZE)
+ else:
+ file.write("@ subtitle \"2\\Snd\\N degree matrix, %i
simulations\"\n" % SAMPLE_SIZE)
+
+ # Legend.
+ if i == 0:
+ file.write("@ legend 0.23, 0.55\n")
+ else:
+ file.write("@ legend off\n")
+
+ # Plot data.
+ file.write("@ xaxis bar linewidth 0.5\n")
+ file.write("@ xaxis label \"Cone half-angle
\\xq\\f{}\\s%s\\N (deg.)\"\n" % VAR)
+ file.write("@ xaxis label char size 1.000000\n")
+ file.write("@ xaxis tick major 45\n")
+ file.write("@ xaxis tick major linewidth 0.5\n")
+ file.write("@ xaxis tick minor ticks 3\n")
+ file.write("@ xaxis tick minor linewidth 0.5\n")
+ file.write("@ yaxis bar linewidth 0.5\n")
+ if i == 0:
+ file.write("@ yaxis label \"Order parameter \qS\sij\"\n")
+ else:
+ file.write("@ yaxis label \"Order parameter
\qS\sijkl\"\n")
+ file.write("@ yaxis label char size 1.000000\n")
+ file.write("@ yaxis tick major 0.2\n")
+ file.write("@ yaxis tick major linewidth 0.5\n")
+ file.write("@ yaxis tick minor ticks 1\n")
+ file.write("@ yaxis tick minor linewidth 0.5\n")
+
+ file.write("\n")
+
+ # Header for first order matrix.
+ graph_num = 0
+ for i in range(3):
+ for j in range(3):
+ # Legend.
+ file_1st.write("@ s%i legend \"\\q<c\\s%s%s\\N>\"\n" %
(graph_num, i+1, j+1))
+ file_1st.write("@ s%i linewidth 0.5\n" % graph_num)
+
+ # Inc.
+ graph_num = graph_num + 1
+
+ # Header for second order matrix.
+ graph_num = 0
+ for i in range(3):
+ for j in range(3):
+ for k in range(3):
+ for l in range(3):
+ # Legend.
+ file_2nd.write("@ s%i legend
\"<\\qc\\s%s%s\\N.c\\s%s%s\\N>\"\n" % (graph_num, i+1, j+1, k+1, l+1))
+ file_2nd.write("@ s%i linewidth 0.5\n" %
graph_num)
+
+ # Inc.
+ graph_num = graph_num + 1
# Loop over the first rotation matrix index.
graph_num = 0
@@ -247,8 +293,8 @@
# Loop over the second rotation matrix index.
for j in range(3):
# Header.
- file_1st.write('@target G0.S%i\n' % graph_num)
- file_1st.write('@type xy\n')
+ file_1st.write("@target G0.S%i\n" % graph_num)
+ file_1st.write("@type xy\n")
# Loop over each time point.
for k in range(INC):
@@ -256,10 +302,10 @@
angle = self.get_angle(k, deg=True)
# Write.
- file_1st.write('%s %s\n' % (angle,
self.first_frame_order[k, i, j]))
+ file_1st.write("%s %s\n" % (angle,
self.first_frame_order[k, i, j]))
# Footer.
- file_1st.write('&\n')
+ file_1st.write("&\n")
# Inc.
graph_num = graph_num + 1
@@ -287,6 +333,11 @@
# Inc.
graph_num = graph_num + 1
+ # No autoscaling.
+ file_1st.write("@autoscale onread none\n")
+ file_2nd.write("@autoscale onread none\n")
+
+
# Calculate the frame order.
Frame_order()
r26397 - /branches/frame_order_cleanup/test_suite/shared_data/frame_order/sim_vs_pred_matrix/frame_order_simulate.py