Python: module psize

psize | index /home/todd/release/pdb2pqr/psize.py

`# You may need to edit the above to point to your version of Python 2.0`

Modules
`` |  |
string | sys |  |

Classes
`` |  | Psize
class Psize
`` |
| Methods defined here: __init__(self) getCenter(self) getCharge(self) getCoarseGridDims(self) getConstant(self, name) `Get a constant value; raises KeyError if constant not found` getFineGridDims(self) getFineGridPoints(self) getFocus(self) getLength(self) getMax(self) getMin(self) getProcGrid(self) getSmallest(self) parseInput(self, filename) `Parse input structure file in PDB or PQR format` printResults(self) `Return a string with the formatted results` runPsize(self, filename) `Parse input PQR file and set parameters` setAll(self) `Set up all of the things calculated individually above` setCenter(self, maxlen, minlen) `Compute molecule center` setCoarseGridDims(self, olen) `Compute coarse mesh dimensions` setConstant(self, name, value) `Set a constant to a value; returns 0 if constant not found` setFineGridDims(self, olen, clen) `Compute fine mesh dimensions` setFineGridPoints(self, flen) `Compute mesh grid points, assuming 4 levels in MG hierarchy` setFocus(self, flen, np, clen) `Calculate the number of levels of focusing required for each processor subdomain` setLength(self, maxlen, minlen) `Compute molecule dimensions` setProcGrid(self, n, nsmall) `Calculate the number of processors required to span each dimension` setSmallest(self, n) `Compute parallel division in case memory requirement above ceiling Find the smallest dimension and see if the number of grid points in that dimension will fit below the memory ceiling Reduce nsmall until an nsmall^3 domain will fit into memory` Data and non-method functions defined here: __doc__ = None __module__ = 'psize'

Functions
`` |  | log(...) `log(x) -> the natural logarithm (base e) of x.` main() usage()

Data
`` |  | __file__ = './psize.pyc' __name__ = 'psize' stdout = <open file '<stdout>', mode 'w'>