A crystal structure is required in order to simulate a powder diffraction pattern. CrystalDiffract can read from crystal structures saved in the following file formats and file extensions:
CIF (Crystallographic Interchange File), ".cif"
CMTX (CrystalMaker text file), ".cmtx"
CMDF (CrystalMaker 7-9 legacy document), ".crystal" or ".cmdf"
CMDX (CrystalMaker X document), ".cmdx"
STRUPLO input file, ".str" or ".struplo"
Note that if a file contains more than one structure, CrystalDiffract will create a series of diffraction patterns, one per structure.
Do one of the following:
Drag-and-drop the file onto the CrystalDiffract application icon.
Choose the File > Open command, and locate your saved crystal in the file dialog that appears.
Do one of the following:
Drag-and-drop the file into the window's diffraction pane. A diffraction pattern will be displayed for each crystal in the file, and an entry added to the Patterns list.
Drag-and-drop the file into the window's Patterns list. A diffraction pattern will be listed, but will not be plotted (i.e., the pattern is marked as being hidden). To display the pattern, click its checkbox.
Choose the File > Open in Same Window command, and locate your file in the File dialog that appears.
Click the toolbar's Add button, then choose: Add Pattern from File from its popup menu.
see also