#Plot results
r = solver.getrArray()
for potentialType in boltzmannOfPotentialDictionary:
pl.plot(r,
boltzmannOfPotentialDictionary[potentialType],
label='exp(-beta*' + str(potentialType) + ')')
pl.xlabel('r/sigma')
pl.ylabel('exp(-beta*u)')
pl.legend(loc='upper right')
pl.show()
#We just repeat everything from above with a density > 0 to get a RDF fifferent from the Boltzmann of mutual potential
density = 0.3
#We switch to ScipyAndersonOZsolver since it can better handle Star potential (?)
solver = ScipyAndersonOZsolver(port=0)
solver.setVolumeDensity(density)
for potentialType in listOfPotentials:
solver.setPotentialByName(*(potentialType.split('_')))
solver.solve()
g = solver.getRDF()
RDFdictionary[potentialType] = g
#Plot results
r = solver.getrArray()
for potentialType in RDFdictionary:
pl.plot(r,
RDFdictionary[potentialType],
label='RDF with' + str(potentialType))
pl.xlabel('r/sigma')
pl.ylabel('g')
from picardOZsolver import PicardOZsolver
from andersonOZsolver import AndersonOZsolver
from scipyAndersonOZsolver import ScipyAndersonOZsolver
from scipyNewtonKrylovOZsolver import ScipyNewtonKrylovOZsolver
if __name__ == '__main__':
#Dict to contain the various algorithms (classes)
solverClassDictionary = {}
#Dict to contain the various results (algorithm specific)
algorithmSqDictionary = {}
#Instantiate solver classes (port=0 means no server)
solverClassDictionary['Picard'] = PicardOZsolver(port=0)
solverClassDictionary['Anderson'] = AndersonOZsolver(port=0)
solverClassDictionary['scipyAnderson'] = ScipyAndersonOZsolver(port=0)
solverClassDictionary['scipyNewtonKrylov'] = ScipyNewtonKrylovOZsolver(
port=0)
#Basic params, use HardSphere together with analytical Solution (and PY, but this is default)
density = 0.3
potential = 'HardSphere'
#Start loop over classes (calculate S(q) with all algorithms)
for algorithmKey in solverClassDictionary:
#Activate the next line to use a different FPO, here the investment in design pays off,
#since the fixpoint operator can easily be exchanged without further modifications
#solverClassDictionary[algorithmKey].doNotUseGammaFixPointOperator()
solverClassDictionary[algorithmKey].setPotentialByName(potential)
solverClassDictionary[algorithmKey].setVolumeDensity(density)
solverClassDictionary[algorithmKey].solve()
options, args = parser.parse_args()
return options, args
#Start here
#*******************************************************************************************************************************************************************
if __name__ == '__main__':
options, args = readOptions()
portNumber = int(options.portNumber)
typeOfIteration = options.typeOfIteration
if typeOfIteration == 'Picard':
PicardOZsolver(portNumber)
elif typeOfIteration == 'Anderson':
AndersonOZsolver(portNumber)
elif typeOfIteration == 'ScipyAnderson':
ScipyAndersonOZsolver(portNumber)
elif typeOfIteration == 'ScipyNewtonKrylov':
ScipyNewtonKrylovOZsolver(portNumber)
else:
print "Unknown iteration schema, exiting"
sys.exit()
