def prepareForceFields( store = True, storeXsf = False, autogeom = False, FFparams=None ):
newEl = False
newLJ = False
head = None
# --- try to load FFel or compute it from LOCPOT.xsf
if ( os.path.isfile('FFel_x.xsf') ):
print " FFel_x.xsf found "
FFel, lvecEl, nDim, head = GU.loadVecField('FFel', FFel)
lvec2params( lvecEl )
else:
print "FFel_x.xsf not found "
if ( xsfLJ and os.path.isfile('LOCPOT.xsf') ):
print " LOCPOT.xsf found "
V, lvecEl, nDim, head = GU.loadXSF('LOCPOT.xsf')
lvec2params( lvecEl )
FFel_x,FFel_y,FFel_z = libFFTfin.potential2forces( V, lvecEl, nDim, sigma = 1.0 )
FFel = GU.packVecGrid( FFel_x,FFel_y,FFel_z )
del FFel_x,FFel_y,FFel_z
GU.saveVecFieldXsf( 'FFel', FF, lvecEl, head = head )
else:
print " LOCPOT.xsf not found "
newEl = True
# --- try to load FFLJ
if ( os.path.isfile('FFLJ_x.xsf') ):
print " FFLJ_x.xsf found "
FFLJ, lvecLJ, nDim, head = GU.loadVecFieldXsf( 'FFLJ' )
lvec2params( lvecLJ )
else:
newLJ = True
# --- compute Forcefield by atom-wise interactions
if ( newEl or newEl ):
atoms = basUtils.loadAtoms('geom.bas', elements.ELEMENT_DICT )
iZs,Rs,Qs = parseAtoms( atoms, autogeom = autogeom, PBC = params['PBC'] )
lvec = params2lvec( )
if head is None:
head = GU.XSF_HEAD_DEFAULT
if newLJ:
FFLJ = computeLJ ( Rs, iZs, FFparams=FFparams )
GU.saveVecFieldXsf( 'FFLJ', FF, lvecEl, head = head )
if newEl:
FFel = computeCoulomb( Rs, Qs, FFel )
GU.saveVecFieldXsf( 'FFel', FF, lvecEl, head = head )
return FFLJ, FFel
nargs=3)
(options, args) = parser.parse_args()
Ks = [0.3, 0.5, 0.7]
Qs = [-0.2, -0.1, 0.0, 0.1, 0.2]
Amps = [1.0]
print(" ============= RUN ")
print(" >> WARNING!!! OVEWRITING SETTINGS by params.ini ")
PP.loadParams('params.ini')
PPPlot.params = PP.params
print(" load Electrostatic Force-field ")
FFel, lvec, nDim, head = GU.loadVecFieldXsf("FFel")
print(" load Lenard-Jones Force-field ")
FFLJ, lvec, nDim, head = GU.loadVecFieldXsf("FFLJ")
PP.lvec2params(lvec)
PP.setFF(FFel)
xTips, yTips, zTips, lvecScan = PP.prepareScanGrids()
#Ks = [ 0.25, 0.5, 1.0 ]
#Qs = [ -0.2, 0.0, +0.2 ]
#Amps = [ 2.0 ]
for iq, Q in enumerate(Qs):
FF = FFLJ + FFel * Q
PP.setFF_Pointer(FF)
for ik, K in enumerate(Ks):
(options, args) = parser.parse_args() Ks = [ 0.3 ] Qs = [ 0.0] Amps = [ 1.0 ] print " ============= RUN " print " >> WARNING!!! OVEWRITING SETTINGS by params.ini " PP.loadParams( 'params.ini' ) PPPlot.params = PP.params print " load Electrostatic Force-field " FFel, lvec, nDim, head = GU.loadVecFieldXsf( "FFel" ) print " load Lenard-Jones Force-field " FFLJ, lvec, nDim, head = GU.loadVecFieldXsf( "FFLJ" ) PP.lvec2params( lvec ) PP.setFF( FFel ) xTips,yTips,zTips,lvecScan = PP.prepareScanGrids( ) #Ks = [ 0.25, 0.5, 1.0 ] #Qs = [ -0.2, 0.0, +0.2 ] #Amps = [ 2.0 ] for iq,Q in enumerate( Qs ): FF = FFLJ + FFel * Q
else:
todoEL = 'compute'
else:
print "I haven't found files containing electrostatic forcefields. Therefore I will recompute them from scratch"
todoEL = 'compute'
#print iZs
if todoLJ == 'compute':
FFLJ = PP.computeLJ(Rs, iZs, FFLJ=None, FFparams=None)
GU.saveVecFieldXsf(ProjName + "_LJ_F",
FFLJ,
lvec=[[0.0, 0.0, 0.0], PP.params['gridA'],
PP.params['gridB'], PP.params['gridC']])
elif todoLJ == 'read':
FFLJ, lvec, nDim, head = GU.loadVecFieldXsf(ProjName + "_LJ_F")
PP.lvec2params(lvec)
xTips, yTips, zTips, lvecScan = PP.prepareScanGrids()
print xTips, yTips, zTips
if todoEL == 'read':
FFEL, lvec, nDim, head = GU.loadVecFieldXsf(ProjName + "_EL_F")
Q = PP.params['charge']
K = 0.3
PP.setTip(kSpring=np.array((K, K, 0.0)) / -PP.eVA_Nm)
FF = FFLJ #+ FFEL * Q
PP.setFF_Pointer(FF)
todoEL = "compute"
else:
print "I haven't found files containing electrostatic forcefields. Therefore I will recompute them from scratch"
todoEL = "compute"
# print iZs
if todoLJ == "compute":
FFLJ = PP.computeLJ(Rs, iZs, FFLJ=None, FFparams=None)
GU.saveVecFieldXsf(
ProjName + "_LJ_F", FFLJ, lvec=[[0.0, 0.0, 0.0], PP.params["gridA"], PP.params["gridB"], PP.params["gridC"]]
)
elif todoLJ == "read":
FFLJ, lvec, nDim, head = GU.loadVecFieldXsf(ProjName + "_LJ_F")
PP.lvec2params(lvec)
xTips, yTips, zTips, lvecScan = PP.prepareScanGrids()
print xTips, yTips, zTips
if todoEL == "read":
FFEL, lvec, nDim, head = GU.loadVecFieldXsf(ProjName + "_EL_F")
Q = PP.params["charge"]
K = 0.3
PP.setTip(kSpring=np.array((K, K, 0.0)) / -PP.eVA_Nm)
