Public Member Functions | |
def | __init__ |
def | __str__ |
def | printInputFiles |
def | dumpPickle |
Data Fields | |
pqrpath | |
asyncflag | |
elecs | |
pqrname | |
prints |
The input class. Each input object is one APBS input file.
Definition at line 185 of file inputgen.py.
def __init__ | ( | self, | |
pqrpath, | |||
size, | |||
method, | |||
asyncflag, | |||
istrng = 0 , |
|||
potdx = 0 |
|||
) |
Initialize the input file class. Each input file contains a PQR name, a list of elec objects, and a list of strings containing print statements. For starters assume two ELEC statements are needed, one for the inhomgenous and the other for the homogenous dielectric calculations. Users can edit the elec statements and the print statements. This assumes you have already run psize, either by size.runPsize(/path/to/pqr) or size.parseString(string) size.setAll() Parameters pqrpath: The path to the PQR file (string) size: The Psize object (psize) method: The method (para, auto, manual, async) to use asyncflag: 1 if async is desired, 0 otherwise
Definition at line 190 of file inputgen.py.
def __str__ | ( | self ) |
Return the text of the input file
Definition at line 235 of file inputgen.py.
def dumpPickle | ( | self ) |
Make a Python pickle associated with the APBS input parameters
Definition at line 286 of file inputgen.py.
def printInputFiles | ( | self ) |
Make the input file(s) associated with this object
Definition at line 249 of file inputgen.py.