Changeset f1765a2 in sasmodels

Timestamp:

Jul 24, 2016 2:20:08 PM (8 years ago)

Author:

Paul Kienzle <pkienzle@…>

Branches:

master, core_shell_microgels, costrafo411, magnetic_model, release_v0.94, release_v0.95, ticket-1257-vesicle-product, ticket_1156, ticket_1265_superball, ticket_822_more_unit_tests

Children:

2c74c11

Parents:

7b7da6b

Message:

Support magnetism in sasmodels:sasview-3.1 comparison

Location:

sasmodels

Files:

• conversion_table.py (modified) (3 diffs)
• convert.py (modified) (5 diffs)

sasmodels/conversion_table.py

@@ -86 +86 @@
             "sld_core": "sld_core0",
             "sld_solvent": "sld_solv",
-            "n": "n_shells"
+            "n": "n_shells",
+            "M0:sld_core": "M0_sld_core0",
+            "mtheta:sld_core": "M_theta_core0",
+            "mphi:sld_core": "M_phi_core0",
+            "M0:sld1": "M0_sld_shell1",
+            "mtheta:sld1": "M_theta_shell1",
+            "mphi:sld1": "M_phi_shell1",
+            "M0:sld2": "M0_sld_shell2",
+            "mtheta:sld2": "M_theta_shell2",
+            "mphi:sld2": "M_phi_shell2",
+            "M0:sld3": "M0_sld_shell3",
+            "mtheta:sld3": "M_theta_shell3",
+            "mphi:sld3": "M_phi_shell3",
+            "M0:sld4": "M0_sld_shell4",
+            "mtheta:sld4": "M_theta_shell4",
+            "mphi:sld4": "M_phi_shell4",
+            "M0:sld_solvent": "M0_sld_solv",
+            "mtheta:sld_solvent": "M_theta_solv",
+            "mphi:sld_solvent": "M_phi_solv",
+            "up:frac_i": "Up_frac_i",
+            "up:frac_f": "Up_frac_f",
+            "up:angle": "Up_theta",
         }
     ],
@@ -161 +182 @@
         "CoreShellModel",
         {
+            "sld_core": "core_sld",
             "sld_shell": "shell_sld",
             "sld_solvent": "solvent_sld",
-            "sld_core": "core_sld"
+            "M0:sld_core": "M0_sld_core",
+            "mtheta:sld_core": "M_theta_core",
+            "mphi:sld_core": "M_phi_core",
+            "M0:sld_shell": "M0_sld_shell",
+            "mtheta:sld_shell": "M_theta_shell",
+            "mphi:sld_shell": "M_phi_shell",
+            "M0:sld_solvent": "M0_sld_solv",
+            "mtheta:sld_solvent": "M_theta_solv",
+            "mphi:sld_solvent": "M_phi_solv",
+            "up:frac_i": "Up_frac_i",
+            "up:frac_f": "Up_frac_f",
+            "up:angle": "Up_theta"
         }
     ],
@@ -506 +539 @@
             "sld": "sldPipe",
             "theta": "parallel_theta",
-            "c_side": "long_c"
+            "c_side": "long_c",
+            "M0:sld": "M0_sld_pipe",
+            "mtheta:sld": "M_theta_pipe",
+            "mphi:sld": "M_phi_pipe",
+            "M0:sld_solvent": "M0_sld_solv",
+            "mtheta:sld_solvent": "M_theta_solv",
+            "mphi:sld_solvent": "M_phi_solv",
+            "up:frac_i": "Up_frac_i",
+            "up:frac_f": "Up_frac_f",
+            "up:angle": "Up_theta",
         }
     ],

sasmodels/convert.py

@@ -38 +38 @@
 ]
 
+MAGNETIC_SASVIEW_MODELS = [
+    'core_shell',
+    'core_multi_shell',
+    'cylinder',
+    'parallelepiped',
+    'sphere',
+]
+
 
 # Convert new style names for polydispersity info to old style names
@@ -193 +201 @@
             warnings.warn("parameter background not used in sasview %s"%name)
 
+    # Remove magnetic parameters from non-magnetic sasview models
+    if name not in MAGNETIC_SASVIEW_MODELS:
+        oldpars = dict((k,v) for k,v in oldpars.items() if ':' not in k)
 
     # If it is a product model P*S, then check the individual forms for special
@@ -218 +229 @@
                 _remove_pd(oldpars, 'thick_flat'+str(k), 'thick_flat')
                 _remove_pd(oldpars, 'thick_inter'+str(k), 'thick_inter')
+        elif name == 'core_multi_shell':
+            # kill extra shells
+            for k in range(5, 11):
+                oldpars.pop('sld_shell'+str(k), 0)
+                oldpars.pop('thick_shell'+str(k), 0)
+                oldpars.pop('mtheta:sld'+str(k), 0)
+                oldpars.pop('mphi:sld'+str(k), 0)
+                oldpars.pop('M0:sld'+str(k), 0)
+                _remove_pd(oldpars, 'sld_shell'+str(k), 'sld')
+                _remove_pd(oldpars, 'thick_shell'+str(k), 'thickness')
+        elif name == 'core_shell_parallelepiped':
+            _remove_pd(oldpars, 'rimA', name)
+        elif name in ['mono_gauss_coil','poly_gauss_coil']:
+            del oldpars['i_zero']
+        elif name == 'onion':
+            oldpars.pop('n_shells', None)
         elif name == 'rpa':
             # convert scattering lengths from femtometers to centimeters
@@ -234 +261 @@
                 for k in "Kab,Kac,Kad".split(','):
                     oldpars.pop(k, None)
-        elif name == 'core_shell_parallelepiped':
-            _remove_pd(oldpars, 'rimA', name)
-        elif name in ['mono_gauss_coil','poly_gauss_coil']:
-            del oldpars['i_zero']
-        elif name == 'onion':
-            oldpars.pop('n_shells', None)
 
     return oldpars
@@ -256 +277 @@
     if '*' in name:
         pars['background'] = 0
+
+    # Shut off magnetism when comparing non-magnetic sasview models
+    if name not in MAGNETIC_SASVIEW_MODELS:
+        suppress_magnetism = False
+        for key in pars.keys():
+            suppress_magnetism = suppress_magnetism or (pars[key] != 0)
+            if key.startswith("M0:"):
+                pars[key] = 0
+        if suppress_magnetism:
+            warnings.warn("suppressing magnetism for comparison with sasview")
+
+    # Shut off theta polydispersity since algorithm has changed
+    if 'theta_pd_n' in pars:
+        if pars['theta_pd_n'] != 0:
+            warnings.warn("suppressing theta polydispersity for comparison with sasview")
+        pars['theta_pd_n'] = 0
 
     # If it is a product model P*S, then check the individual forms for special