Add another example

EasyScience · Jul 26, 2024 · 84d1baf · 84d1baf
1 parent 134b48a
commit 84d1baf
Showing 1 changed file with 92 additions and 0 deletions.
diff --git a/examples/pyCFML/cfml_utilities/powder_pattern_from_json/pbso4-pattern-simulation.py b/examples/pyCFML/cfml_utilities/powder_pattern_from_json/pbso4-pattern-simulation.py
@@ -0,0 +1,92 @@
+import matplotlib.pyplot as plt
+from pycrysfml import cfml_utilities
+
+EXAMPLE = {
+   "phases":[
+      {
+         "pbso4":{
+            "_space_group_name_H-M_alt":"P n m a",
+            "_cell_length_a":8.47793,
+            "_cell_length_b":5.39682,
+            "_cell_length_c":6.9581,
+            "_cell_angle_alpha":90.0,
+            "_cell_angle_beta":90.0,
+            "_cell_angle_gamma":90.0,
+            "_atom_site":[
+               {
+                  "_label":"Pb",
+                  "_type_symbol":"Pb",
+                  "_fract_x":0.18724,
+                  "_fract_y":0.25,
+                  "_fract_z":0.16615,
+                  "_occupancy":1.0,
+                  "_adp_type":"Biso",
+                  "_B_iso_or_equiv":0.5
+               },
+               {
+                  "_label":"S",
+                  "_type_symbol":"S",
+                  "_fract_x":0.06434,
+                  "_fract_y":0.25,
+                  "_fract_z":0.68261,
+                  "_occupancy":1.0,
+                  "_adp_type":"Biso",
+                  "_B_iso_or_equiv":0.5
+               },
+               {
+                  "_label":"O1",
+                  "_type_symbol":"O",
+                  "_fract_x":0.9079,
+                  "_fract_y":0.25,
+                  "_fract_z":0.59598,
+                  "_occupancy":1.0,
+                  "_adp_type":"Biso",
+                  "_B_iso_or_equiv":0.5
+               },
+               {
+                  "_label":"O2",
+                  "_type_symbol":"O",
+                  "_fract_x":0.1926,
+                  "_fract_y":0.25,
+                  "_fract_z":0.54171,
+                  "_occupancy":1.0,
+                  "_adp_type":"Biso",
+                  "_B_iso_or_equiv":0.5
+               },
+               {
+                  "_label":"O3",
+                  "_type_symbol":"O",
+                  "_fract_x":0.08043,
+                  "_fract_y":0.02893,
+                  "_fract_z":0.80734,
+                  "_occupancy":1.0,
+                  "_adp_type":"Biso",
+                  "_B_iso_or_equiv":0.5
+               }
+            ]
+         }
+      }
+   ],
+   "experiments":[
+      {
+         "pd":{
+            "_diffrn_radiation_probe":"neutron",
+            "_diffrn_radiation_wavelength":1.912,
+            "_pd_instr_resolution_u":0.12205,
+            "_pd_instr_resolution_v":-0.33588,
+            "_pd_instr_resolution_w":0.2838,
+            "_pd_instr_resolution_x":0.14871,
+            "_pd_instr_resolution_y":0.0,
+            "_pd_meas_2theta_range_min":10.0,
+            "_pd_meas_2theta_range_max":140.00,
+            "_pd_meas_2theta_range_inc":0.05,
+            "_pd_meas_2theta_offset":-0.138,
+         }
+      }
+   ]
+}
+
+if __name__ == '__main__':
+    x, y = cfml_utilities.powder_pattern_from_json(EXAMPLE)
+    plt.plot(x, y)
+    plt.show()