¶ Xponge.build
This module is used to build and save
¶ subpackages
¶ submodules
¶ functions
¶ build_bonded_force
This function build the bonded force for the input object
| parameters |
explanation |
| cls |
the object to build |
¶ get_mindsponge_system_energy
This function gets the system and energy for mindsponge
| parameters |
explanation |
| cls |
the object to save, or a list of object to save |
| use_pbc |
whether to use the periodic box conditions |
| return |
a tuple, including the system and energy for mindsponge |
This function saves the iput object as SPONGE inputs
| parameters |
explanation |
| cls |
the object to save |
| prefix |
the prefix of the output files |
| dirname |
the directory to save the output files |
| return |
the molecule instance built |
¶ save_pdb
This function saves the iput object as a pdb file
| parameters |
explanation |
| cls |
the object to save |
| filename |
the name of the output file |
¶ save_mol2
This function saves the iput object as a mol2 file
| parameters |
explanation |
| cls |
the object to save |
| filename |
the name of the output file |
¶ save_gro
This function saves the iput object as a gro file
| parameters |
explanation |
| cls |
the object to save |
| filename |
the name of the output file |
