Author: bugman
Date: Wed Aug 24 15:41:39 2011
New Revision: 14424
URL: http://svn.gna.org/viewcvs/relax?rev=14424&view=rev
Log:
This change is related to the task #6397 (https://gna.org/task/?6397)
kada at chemi dot muni dot cz
https://mail.gna.org/public/relax-devel/2011-03/msg00001.html
https://gna.org/task/download.php?file_id=13916
This patch includes change in the functions calc_(d,d2)noe in a file
maths_fns/ri.py, where
(d,d2)ri_prime was renamed to (d,d2)ri. This patch covers also the related
change of names in the
function init_res_r1_data (class Mf, maths_fns/mf.py), where the variables
are initialized.
Modified:
branches/cst/maths_fns/mf.py
Modified: branches/cst/maths_fns/mf.py
URL:
http://svn.gna.org/viewcvs/relax/branches/cst/maths_fns/mf.py?rev=14424&r1=14423&r2=14424&view=diff
==============================================================================
--- branches/cst/maths_fns/mf.py (original)
+++ branches/cst/maths_fns/mf.py Wed Aug 24 15:41:39 2011
@@ -2729,38 +2729,70 @@
for i in xrange(data.num_ri):
# The R1 equations.
if data.ri_labels[i] == 'R1':
- data.create_csa_func[i] = comp_r1_csa_const
- data.create_csa_grad[i] = comp_r1_csa_const
- data.create_csa_hess[i] = comp_r1_csa_const
- data.create_dip_jw_func[i] = comp_r1_dip_jw
- data.create_dip_jw_grad[i] = comp_r1_dip_jw
- data.create_dip_jw_hess[i] = comp_r1_dip_jw
- data.create_csa_jw_func[i] = comp_r1_csa_jw
- data.create_csa_jw_grad[i] = comp_r1_csa_jw
- data.create_csa_jw_hess[i] = comp_r1_csa_jw
+ if data.interactions == "dip"
+ data.create_const_func[i] = comp_dip_const_func
+ data.create_const_grad[i] = comp_dip_const_grad
+ data.create_const_hess[i] = comp_dip_const_hess
+ data.create_jw_func[i] = comp_r1_dip_jw
+ data.create_jw_grad[i] = comp_r1_dip_jw
+ data.create_jw_hess[i] = comp_r1_dip_jw
+ elif data.interactions == "CSA"
+ data.create_const_func[i] = comp_csa_const_func
+ data.create_const_grad[i] = comp_csa_const_grad
+ data.create_const_hess[i] = comp_csa_const_hess
+ data.create_jw_func[i] = comp_r1_csa_jw
+ data.create_jw_grad[i] = comp_r1_csa_jw
+ data.create_jw_hess[i] = comp_r1_csa_jw
+ elif data.interactions == "Rex"
+ data.create_const_func[i] = comp_rex_const_func
+ data.create_const_grad[i] = comp_rex_const_grad
+ data.create_const_hess[i] = comp_rex_const_hess
+ elif data.interactions == "cross-CSA-CSA"
+ data.create_const_func[i] = comp_cross_csa_csa_const_func
+ data.create_const_grad[i] = comp_cross_csa_csa_const_grad
+ data.create_const_hess[i] = comp_cross_csa_csa_const_hess
+ data.create_jw_func[i] = comp_r1_cross_csa_csa_jw
+ data.create_jw_grad[i] = comp_r1_cross_csa_csa_jw
+ data.create_jw_hess[i] = comp_r1_cross_csa_csa_jw
# The R2 equations.
elif data.ri_labels[i] == 'R2':
- data.create_dip_func[i] = comp_r2_dip_const
- data.create_dip_grad[i] = comp_r2_dip_const
- data.create_dip_hess[i] = comp_r2_dip_const
- data.create_csa_func[i] = comp_r2_csa_const
- data.create_csa_grad[i] = comp_r2_csa_const
- data.create_csa_hess[i] = comp_r2_csa_const
- data.create_rex_func[i] = comp_rex_const_func
- data.create_rex_grad[i] = comp_rex_const_grad
- data.create_dip_jw_func[i] = comp_r2_dip_jw
- data.create_dip_jw_grad[i] = comp_r2_dip_jw
- data.create_dip_jw_hess[i] = comp_r2_dip_jw
- data.create_csa_jw_func[i] = comp_r2_csa_jw
- data.create_csa_jw_grad[i] = comp_r2_csa_jw
- data.create_csa_jw_hess[i] = comp_r2_csa_jw
+ if data.interactions == "dip"
+ data.create_const_func[i] = comp_dip_const_func
+ data.create_const_grad[i] = comp_dip_const_grad
+ data.create_const_hess[i] = comp_dip_const_hess
+ data.create_jw_func[i] = comp_r2_dip_jw
+ data.create_jw_grad[i] = comp_r2_dip_jw
+ data.create_jw_hess[i] = comp_r2_dip_jw
+ elif data.interactions == "CSA"
+ data.create_const_func[i] = comp_csa_const_func
+ data.create_const_grad[i] = comp_csa_const_grad
+ data.create_const_hess[i] = comp_csa_const_hess
+ data.create_jw_func[i] = comp_r2_csa_jw
+ data.create_jw_grad[i] = comp_r2_csa_jw
+ data.create_jw_hess[i] = comp_r2_csa_jw
+ elif data.interactions == "Rex"
+ data.create_const_func[i] = comp_rex_const_func
+ data.create_const_grad[i] = comp_rex_const_grad
+ data.create_const_hess[i] = comp_rex_const_hess
+ elif data.interactions == "cross-CSA-CSA"
+ data.create_const_func[i] = comp_cross_csa_csa_const_func
+ data.create_const_grad[i] = comp_cross_csa_csa_const_grad
+ data.create_const_hess[i] = comp_cross_csa_csa_const_hess
+ data.create_jw_func[i] = comp_r2_cross_csa_csa_jw
+ data.create_jw_grad[i] = comp_r2_cross_csa_csa_jw
+ data.create_jw_hess[i] = comp_r2_cross_csa_csa_jw
# The NOE equations.
elif data.ri_labels[i] == 'NOE':
- data.create_dip_jw_func[i] = comp_sigma_noe_dip_jw
- data.create_dip_jw_grad[i] = comp_sigma_noe_dip_jw
- data.create_dip_jw_hess[i] = comp_sigma_noe_dip_jw
+ if data.interactions == "dip"
+ data.create_const_func[i] = comp_dip_const_func
+ data.create_const_grad[i] = comp_dip_const_grad
+ data.create_const_hess[i] = comp_dip_const_hess
+ data.create_jw_func[i] = comp_sigma_noe_dip_jw
+ data.create_jw_grad[i] = comp_sigma_noe_dip_jw
+ data.create_jw_hess[i] = comp_sigma_noe_dip_jw
+
data.create_ri[i] = calc_noe
data.create_dri[i] = calc_dnoe
data.create_d2ri[i] = calc_d2noe
r14424 - /branches/cst/maths_fns/mf.py