Author: bugman
Date: Mon Feb 9 11:14:15 2009
New Revision: 8755
URL: http://svn.gna.org/viewcvs/relax?rev=8755&view=rev
Log:
The PCS constant is now being calculated.
Modified:
1.3/test_suite/shared_data/align_data/CaM/generate_data.py
Modified: 1.3/test_suite/shared_data/align_data/CaM/generate_data.py
URL:
http://svn.gna.org/viewcvs/relax/1.3/test_suite/shared_data/align_data/CaM/generate_data.py?rev=8755&r1=8754&r2=8755&view=diff
==============================================================================
--- 1.3/test_suite/shared_data/align_data/CaM/generate_data.py (original)
+++ 1.3/test_suite/shared_data/align_data/CaM/generate_data.py Mon Feb 9
11:14:15 2009
@@ -36,22 +36,31 @@
tensor = tensor / 1000.0
# The dipolar constant.
-h = 6.62606876e-34
-h_bar = h / ( 2.0*pi )
-mu0 = 4.0 * pi * 1e-7
-r = 1.02e-10
-gn = -2.7126e7
-gh = 26.7522212e7
-kappa = -3./(8*pi**2)*gn*gh*mu0*h_bar
-dip_const = kappa / r**3
+h = 6.62606876e-34 # Planck constant.
+h_bar = h / ( 2.0*pi ) # Dirac constant.
+mu0 = 4.0 * pi * 1e-7 # Permeability of free space.
+r = 1.02e-10 # NH bond length.
+gn = -2.7126e7 # 15N gyromagnetic ratio.
+gh = 26.7522212e7 # 1H gyromagnetic ratio.
+kappa = -3. * 1.0/(2.0*pi) * mu0/(4.0*pi) * gn * gh * h_bar
+dip_const = kappa / r**3 # The dipolar constant.
# PCS constant.
+T = 303.0 # Temp in Kelvin.
+B0 = 600e6 * 2*pi * gh # Magnetic field strength.
+k = 1.3806504e10-23 # Boltzman constant.
+pcs_const = B0**2 / (15.0 * mu0 * k * T)
+
+# The magnetic susceptibility tensor.
+chi_tensor = tensor / pcs_const
# Print out.
-print "Alignment tensor:\n" + `tensor`
+print "\nAlignment tensor:\n" + `tensor`
print "Eigenvalues: " + `eigvals(tensor)`
print "Eigenvalue sum: " + `sum(eigvals(tensor))`
print "Dipolar constant: " + `dip_const`
+print "\nSusceptibility tensor:\n" + `chi_tensor`
+print "PCS constant: " + `pcs_const`
# Path to files.
path = sys.path[-1] + '/test_suite/shared_data/'
r8755 - /1.3/test_suite/shared_data/align_data/CaM/generate_data.py