initial commit of November 2023 Webinar scripts NO_JIRA

Author: psacchi-ccdc

scripts/november_2023_morphology_webinar/ReadMe.md

@@ -1,4 +1,4 @@
-# Put title here
+# Working with morphologies and CSD-Particle
 
 This is a collection of scripts from the November 2023 CCDC Webinar on crystal morphologies, presented by Dr Andrew G.
 P. Maloney.
@@ -14,12 +14,8 @@ This folder contains the following scripts:
   Calculates the VisualHabit morphology of `IBPRAC18` (ibuprofen) and descriptors for the (100) surface. Also calculates
   particle rugosity.
 - `morphology_plot.py`
-  Contains a function to generate a 3D plot of a crystal morphology using Matplotlib.
-- `morphology_shape_classification`
-  Contains a definition of the `ShapeClassifier` class, which is used to calculate particle shape. This script also
-  contains functions to generate Zingg plots.
-- `shape_classification.py`
-  Runs an example of the usage of the `ShapeClassifier` class using the structure `SUCACB02`.
+  Contains a function to generate a 3D plot of a crystal morphology using Matplotlib. Running the script will plot the
+  BFDH morphology of `IBPRAC18` (ibuprofen).
 
 ## Requirements
 
@@ -30,6 +26,12 @@ Python API.
 
 - CSD-Core, CSD-Particle
 
+## Usage
+
+Each script can be run independently from the command line:
+
+`python script_name.py`
+
 ### Author
 
 Pietro Sacchi

scripts/november_2023_morphology_webinar/morphology_plot.py

@@ -45,3 +45,13 @@ def generate_morphology_plot(morphology, labels=None):
                    s=10,
                    color='black')
     plt.show()
+
+
+if __name__ == "__main__":
+    from ccdc.io import EntryReader
+    from ccdc.morphology import BFDHMorphology
+
+    csd = EntryReader('CSD')
+    ibuprofen = csd.crystal("IBPRAC18")
+    bfdh_morphology = BFDHMorphology(ibuprofen)
+    generate_morphology_plot(bfdh_morphology)