if doLennardJonesExample:
#LJ possible but with HMSA
solver.setPotentialByName('LennardJones', 0.1) #epsilon/kT = 0.1 is default in SASfit
print "Energy scale of Lennard Jones Potential in kT units:", solver.getEpsilonInkTUnits()
#Initialize HMSA with some (random) start alpha
solver.doHMSAclosure(1.0)
else:
#Yukawa possible with RY: With negative K (attractive besides HS) convergence may be reached for exp shift only (real HS-Yukawa)
#positive (repulsive as HS) K converges for fully shifted potential (1/r included)
solver.setPotentialByName('Yukawa', 1.0, -1.0, True) #lamda in SASfit is different; K = 0.1 is default in SASfit
print "Energy scale of Yukawa HS Potential in kT units:", solver.getInteractionStrengthInKTunits()
print "Length scale of Yukawa HS Potential in sigma units:", solver.getShieldingConstantInSigmaUnits()
#Initialize RY with some (random) start alpha
solver.doRYclosure(1.0)
solver.setVolumeDensity(0.3)
print "Volume density of liquid:", solver.getVolumeDensity()
print "start solving for optimal closure alpha...."
#Should we minimize cost functional or find a root?
doUseMinimizer = False
doSearchIndependentPlot = False
#Save iterated points in alpha space as dict to plot later
finderFunctionGraph = {}
if doUseMinimizer:
#Ein Minimum macht noch keine Nullstelle, minimierungs algorithmen
solver = ScipyAndersonOZsolver(port = 0)
solver.setPotentialByName('HardSphere')
solver.setVolumeDensity(0.4)
#Default is PY
print "PY closure.."
solver.solve()
closureRDFdictionary['PY'] = solver.getRDF()
print "HNC closure.."
solver.doHNCclosure()
solver.solve()
closureRDFdictionary['HNC'] = solver.getRDF()
print "RY closure, alpha -> 0.."
solver.doRYclosure(alpha=0.0001) #Not exactly zero...
solver.solve()
closureRDFdictionary['RY alpha -> 0'] = solver.getRDF()
print "RY closure, alpha -> inf.."
solver.doRYclosure(alpha=100000.0)
solver.solve()
closureRDFdictionary['RY alpha -> inf'] = solver.getRDF()
print "RY closure, alpha = 3.0"
#last but not least a alpha in between
solver.doRYclosure(alpha=3.0)
solver.solve()
closureRDFdictionary['RY alpha=3.0'] = solver.getRDF()
solver = ScipyAndersonOZsolver(port=0)
solver.setPotentialByName('HardSphere')
solver.setVolumeDensity(0.4)
#Default is PY
print "PY closure.."
solver.solve()
closureRDFdictionary['PY'] = solver.getRDF()
print "HNC closure.."
solver.doHNCclosure()
solver.solve()
closureRDFdictionary['HNC'] = solver.getRDF()
print "RY closure, alpha -> 0.."
solver.doRYclosure(alpha=0.0001) #Not exactly zero...
solver.solve()
closureRDFdictionary['RY alpha -> 0'] = solver.getRDF()
print "RY closure, alpha -> inf.."
solver.doRYclosure(alpha=100000.0)
solver.solve()
closureRDFdictionary['RY alpha -> inf'] = solver.getRDF()
print "RY closure, alpha = 3.0"
#last but not least a alpha in between
solver.doRYclosure(alpha=3.0)
solver.solve()
closureRDFdictionary['RY alpha=3.0'] = solver.getRDF()
#Plot results
)
#Initialize HMSA with some (random) start alpha
solver.doHMSAclosure(1.0)
else:
#Yukawa possible with RY: With negative K (attractive besides HS) convergence may be reached for exp shift only (real HS-Yukawa)
#positive (repulsive as HS) K converges for fully shifted potential (1/r included)
solver.setPotentialByName(
'Yukawa', 1.0, -1.0,
True) #lamda in SASfit is different; K = 0.1 is default in SASfit
print "Energy scale of Yukawa HS Potential in kT units:", solver.getInteractionStrengthInKTunits(
)
print "Length scale of Yukawa HS Potential in sigma units:", solver.getShieldingConstantInSigmaUnits(
)
#Initialize RY with some (random) start alpha
solver.doRYclosure(1.0)
solver.setVolumeDensity(0.3)
print "Volume density of liquid:", solver.getVolumeDensity()
print "start solving for optimal closure alpha...."
#Should we minimize cost functional or find a root?
doUseMinimizer = False
doSearchIndependentPlot = False
#Save iterated points in alpha space as dict to plot later
finderFunctionGraph = {}
if doUseMinimizer:
#Ein Minimum macht noch keine Nullstelle, minimierungs algorithmen
#kommen aber (auch) mit doppelten (mehrfachen) Nullstellen klar. *Falls* eine Nullstelle vorliegt,
