CSHBuilder.analyze#

CSHBuilder.analyze(types_map=None, cutoff=1.85)[source]#

Analyze the silicate network of the current system.

This method uses analyze_silicates to compute: - Stoichiometric ratios (Ca/(Si+Al), Al/Si, H2O/(Si+Al)) - Q^n distribution (polymerization) - Mean Chain Length (MCL)

Parameters:

types_mapdict, optional: Custom mapping of atom types for Si, O, Al, and Ca. Defaults to TYPES_PRESET.
cutofffloat, default=1.85: Distance cutoff for neighbor selection in Å.

Returns:

dict: Analysis results containing ‘Ca/(Si+Al)’, ‘Al/Si’, ‘H2O/(Si+Al)’, ‘MCL’, and ‘Qn_distribution’.

Examples

>>> builder = CSHBuilder.from_system(system)
>>> analysis = builder.analyze()
>>> print(f"MCL: {analysis['MCL']:.2f}")
>>> print(f"Qn distribution: {analysis['Qn_distribution']}")