Xponge.assign.bond_order
SPONGE 1.4 的 Xponge API 文档。¶ Xponge.assign.bond_order
This module helps to assign bond orders
¶ subpackages
¶ submodules
¶ functions
¶ classes
¶ BondOrderAssignment
This class includes the functions to assign bond orders
| parameters | explanation |
|---|---|
| original_penalties | the original penalties dict |
| max_stat | the max valence stats to iterate |
| assign | the father Assignment instance |
| total_charge | the total charge of the molecule |
| extra_criteria | a function as the extra convergence criteria. The function will receive the assignment as input, and give True or False as output. |
¶ main
This function is the main function to do the bond order assignment
| return | True for success, False for failure |
|---|