Author: bugman
Date: Thu Mar 18 19:30:01 2010
New Revision: 11023
URL: http://svn.gna.org/viewcvs/relax?rev=11023&view=rev
Log:
The relaxation data from diffusion tensor script now calculates the data at
multiple field strengths.
The new data has also been added to the repository.
Added:
1.3/test_suite/shared_data/diffusion_tensor/NOE.500.out
1.3/test_suite/shared_data/diffusion_tensor/NOE.600.out
- copied unchanged from r11022,
1.3/test_suite/shared_data/diffusion_tensor/NOE.out
1.3/test_suite/shared_data/diffusion_tensor/NOE.700.out
1.3/test_suite/shared_data/diffusion_tensor/NOE.800.out
1.3/test_suite/shared_data/diffusion_tensor/R1.500.out
1.3/test_suite/shared_data/diffusion_tensor/R1.600.out
- copied unchanged from r11022,
1.3/test_suite/shared_data/diffusion_tensor/R1.out
1.3/test_suite/shared_data/diffusion_tensor/R1.700.out
1.3/test_suite/shared_data/diffusion_tensor/R1.800.out
1.3/test_suite/shared_data/diffusion_tensor/R2.500.out
1.3/test_suite/shared_data/diffusion_tensor/R2.600.out
- copied unchanged from r11022,
1.3/test_suite/shared_data/diffusion_tensor/R2.out
1.3/test_suite/shared_data/diffusion_tensor/R2.700.out
1.3/test_suite/shared_data/diffusion_tensor/R2.800.out
Removed:
1.3/test_suite/shared_data/diffusion_tensor/NOE.out
1.3/test_suite/shared_data/diffusion_tensor/R1.out
1.3/test_suite/shared_data/diffusion_tensor/R2.out
Modified:
1.3/test_suite/shared_data/diffusion_tensor/generate_data.py
Added: 1.3/test_suite/shared_data/diffusion_tensor/NOE.500.out
URL:
http://svn.gna.org/viewcvs/relax/1.3/test_suite/shared_data/diffusion_tensor/NOE.500.out?rev=11023&view=auto
==============================================================================
--- 1.3/test_suite/shared_data/diffusion_tensor/NOE.500.out (added)
+++ 1.3/test_suite/shared_data/diffusion_tensor/NOE.500.out Thu Mar 18
19:30:01 2010
@@ -1,0 +1,48 @@
+1 0.816208588952
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Added: 1.3/test_suite/shared_data/diffusion_tensor/NOE.700.out
URL:
http://svn.gna.org/viewcvs/relax/1.3/test_suite/shared_data/diffusion_tensor/NOE.700.out?rev=11023&view=auto
==============================================================================
--- 1.3/test_suite/shared_data/diffusion_tensor/NOE.700.out (added)
+++ 1.3/test_suite/shared_data/diffusion_tensor/NOE.700.out Thu Mar 18
19:30:01 2010
@@ -1,0 +1,48 @@
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Added: 1.3/test_suite/shared_data/diffusion_tensor/NOE.800.out
URL:
http://svn.gna.org/viewcvs/relax/1.3/test_suite/shared_data/diffusion_tensor/NOE.800.out?rev=11023&view=auto
==============================================================================
--- 1.3/test_suite/shared_data/diffusion_tensor/NOE.800.out (added)
+++ 1.3/test_suite/shared_data/diffusion_tensor/NOE.800.out Thu Mar 18
19:30:01 2010
@@ -1,0 +1,48 @@
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Removed: 1.3/test_suite/shared_data/diffusion_tensor/NOE.out
URL:
http://svn.gna.org/viewcvs/relax/1.3/test_suite/shared_data/diffusion_tensor/NOE.out?rev=11022&view=auto
==============================================================================
--- 1.3/test_suite/shared_data/diffusion_tensor/NOE.out (original)
+++ 1.3/test_suite/shared_data/diffusion_tensor/NOE.out (removed)
@@ -1,48 +1,0 @@
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Added: 1.3/test_suite/shared_data/diffusion_tensor/R1.500.out
URL:
http://svn.gna.org/viewcvs/relax/1.3/test_suite/shared_data/diffusion_tensor/R1.500.out?rev=11023&view=auto
==============================================================================
--- 1.3/test_suite/shared_data/diffusion_tensor/R1.500.out (added)
+++ 1.3/test_suite/shared_data/diffusion_tensor/R1.500.out Thu Mar 18
19:30:01 2010
@@ -1,0 +1,48 @@
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Added: 1.3/test_suite/shared_data/diffusion_tensor/R1.700.out
URL:
http://svn.gna.org/viewcvs/relax/1.3/test_suite/shared_data/diffusion_tensor/R1.700.out?rev=11023&view=auto
==============================================================================
--- 1.3/test_suite/shared_data/diffusion_tensor/R1.700.out (added)
+++ 1.3/test_suite/shared_data/diffusion_tensor/R1.700.out Thu Mar 18
19:30:01 2010
@@ -1,0 +1,48 @@
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Added: 1.3/test_suite/shared_data/diffusion_tensor/R1.800.out
URL:
http://svn.gna.org/viewcvs/relax/1.3/test_suite/shared_data/diffusion_tensor/R1.800.out?rev=11023&view=auto
==============================================================================
--- 1.3/test_suite/shared_data/diffusion_tensor/R1.800.out (added)
+++ 1.3/test_suite/shared_data/diffusion_tensor/R1.800.out Thu Mar 18
19:30:01 2010
@@ -1,0 +1,48 @@
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Removed: 1.3/test_suite/shared_data/diffusion_tensor/R1.out
URL:
http://svn.gna.org/viewcvs/relax/1.3/test_suite/shared_data/diffusion_tensor/R1.out?rev=11022&view=auto
==============================================================================
--- 1.3/test_suite/shared_data/diffusion_tensor/R1.out (original)
+++ 1.3/test_suite/shared_data/diffusion_tensor/R1.out (removed)
@@ -1,48 +1,0 @@
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Added: 1.3/test_suite/shared_data/diffusion_tensor/R2.500.out
URL:
http://svn.gna.org/viewcvs/relax/1.3/test_suite/shared_data/diffusion_tensor/R2.500.out?rev=11023&view=auto
==============================================================================
--- 1.3/test_suite/shared_data/diffusion_tensor/R2.500.out (added)
+++ 1.3/test_suite/shared_data/diffusion_tensor/R2.500.out Thu Mar 18
19:30:01 2010
@@ -1,0 +1,48 @@
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Added: 1.3/test_suite/shared_data/diffusion_tensor/R2.700.out
URL:
http://svn.gna.org/viewcvs/relax/1.3/test_suite/shared_data/diffusion_tensor/R2.700.out?rev=11023&view=auto
==============================================================================
--- 1.3/test_suite/shared_data/diffusion_tensor/R2.700.out (added)
+++ 1.3/test_suite/shared_data/diffusion_tensor/R2.700.out Thu Mar 18
19:30:01 2010
@@ -1,0 +1,48 @@
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Added: 1.3/test_suite/shared_data/diffusion_tensor/R2.800.out
URL:
http://svn.gna.org/viewcvs/relax/1.3/test_suite/shared_data/diffusion_tensor/R2.800.out?rev=11023&view=auto
==============================================================================
--- 1.3/test_suite/shared_data/diffusion_tensor/R2.800.out (added)
+++ 1.3/test_suite/shared_data/diffusion_tensor/R2.800.out Thu Mar 18
19:30:01 2010
@@ -1,0 +1,48 @@
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Removed: 1.3/test_suite/shared_data/diffusion_tensor/R2.out
URL:
http://svn.gna.org/viewcvs/relax/1.3/test_suite/shared_data/diffusion_tensor/R2.out?rev=11022&view=auto
==============================================================================
--- 1.3/test_suite/shared_data/diffusion_tensor/R2.out (original)
+++ 1.3/test_suite/shared_data/diffusion_tensor/R2.out (removed)
@@ -1,48 +1,0 @@
-1 15.4137704953
-2 15.4137704953
-3 15.4137704953
-4 15.4137704953
-5 15.4137704953
-6 15.4137704953
-7 15.4137704953
-8 15.4137704953
-9 12.2371215247
-10 13.0628671137
-11 13.9443116939
-12 13.0628671137
-13 12.2371215247
-14 13.0628671137
-15 13.9443116939
-16 13.0628671137
-17 9.97641931597
-18 11.2220274507
-19 12.723396259
-20 11.2220274507
-21 9.97641931597
-22 11.2220274507
-23 12.723396259
-24 11.2220274507
-25 9.97641931597
-26 11.2220274507
-27 12.723396259
-28 11.2220274507
-29 9.97641931597
-30 11.2220274507
-31 12.723396259
-32 11.2220274507
-33 12.2371215247
-34 13.0628671137
-35 13.9443116939
-36 13.0628671137
-37 12.2371215247
-38 13.0628671137
-39 13.9443116939
-40 13.0628671137
-41 15.4137704953
-42 15.4137704953
-43 15.4137704953
-44 15.4137704953
-45 15.4137704953
-46 15.4137704953
-47 15.4137704953
-48 15.4137704953
Modified: 1.3/test_suite/shared_data/diffusion_tensor/generate_data.py
URL:
http://svn.gna.org/viewcvs/relax/1.3/test_suite/shared_data/diffusion_tensor/generate_data.py?rev=11023&r1=11022&r2=11023&view=diff
==============================================================================
--- 1.3/test_suite/shared_data/diffusion_tensor/generate_data.py (original)
+++ 1.3/test_suite/shared_data/diffusion_tensor/generate_data.py Thu Mar 18
19:30:01 2010
@@ -37,7 +37,7 @@
from relax_io import open_write_file
-def ri_data(Dx=None, Dy=None, Dz=None, vectors=None, wH=None, csa=None):
+def ri_data(Dx=None, Dy=None, Dz=None, vectors=None, frq_label=None,
wH=None, csa=None):
"""Calculate the relaxation data for the given vectors."""
# Diff parameters.
@@ -82,9 +82,9 @@
print("CSA constant: %s" % csa_const)
# The files.
- R1_file = open('R1.out', 'w')
- R2_file = open('R2.out', 'w')
- NOE_file = open('NOE.out', 'w')
+ R1_file = open('R1.%s.out' % frq_label, 'w')
+ R2_file = open('R2.%s.out' % frq_label, 'w')
+ NOE_file = open('NOE.%s.out' % frq_label, 'w')
# Loop over the vectors.
c = zeros(5, float64)
@@ -244,7 +244,8 @@
gamma = 0.5
# Other data.
-wH = 600e6 * 2*pi
+frq = array([500, 600, 700, 800], float64)
+wH = frq * 1e6 * 2*pi
csa = -172e-6
# The tensor.
@@ -254,4 +255,5 @@
vectors = pdb(R=R, file_name='uniform.pdb', inc=8)
# The relaxation data.
-ri_data(Dx=Dx, Dy=Dy, Dz=Dz, vectors=vectors, wH=wH, csa=csa)
+for i in range(len(frq)):
+ ri_data(Dx=Dx, Dy=Dy, Dz=Dz, vectors=vectors,
frq_label=str(int(frq[i])), wH=wH[i], csa=csa)
r11023 - /1.3/test_suite/shared_data/diffusion_tensor/