pestifer.util.units module

pestifer.util.units.cuA_of_nmolec(MW_g: float, density_gcc: float, nmolec: int) → float[source]

Calculate the volume in cubic Angstroms of a given number of molecules.

Parameters:

  • MW_g (float) – Molecular weight in grams per mole.

  • density_gcc (float) – Density in grams per cubic centimeter.

  • nmolec (int) – Number of molecules.

Returns:

Volume in cubic Angstroms.

Return type:

float

pestifer.util.units.nmolec_in_cuA(MW_g: float, density_gcc: float, volume_A3: float) → int[source]

Calculate the number of molecules in a given volume in cubic Angstroms.

Parameters:

  • MW_g (float) – Molecular weight in grams per mole.

  • density_gcc (float) – Density in grams per cubic centimeter.

  • volume_A3 (float) – Volume in cubic Angstroms.

Returns:

Number of molecules in the specified volume.

Return type:

int