def load(self):
self.outputfile = open('T.output', 'w')
size = 4.0786
self.dir = [0, 0, 1]
self.axis = [7, 8, 8]
atom = basisgen.Atom(196.967, 79)
#crystal = crystalgen.gen(size, self.dir, self.axis, basisgen.fccBasis(atom), 10, 0.1, -1.75*size)
#n = 5
#crystalgen.clearOutOfBounds(crystal, -size * n, size * n, -size * n, size * n)
self.addRef([-1, -1, 1])
self.addRef([2, -1, 1])
self.addRef([0, 1, 1])
#self.addRef([-7,-8,8])
'''
self.addRef([1,0,0])
self.addRef([0,0,1])
self.addRef([0,1,0])#'''
self.particles.coupling = False
self.particles.steps = False
self.particles.load('crystal.input')
self.points.update(self.particles)
self.translateAll([self.width / 2, self.height / 2, 0])
self.scaleAll(15)
def load(self):
self.outputfile = open('T.output', 'w')
size = 4.09
dir = [0, 0, 1]
axis = [0, 0, 1]
atom = basisgen.Atom(107.87, 47)
#crystalgen.gen(size, dir, axis, basisgen.fccBasis(atom), 6, 0.1, -2.5*size)
crystal = crystalgen.gen(size, dir, axis, basisgen.fccBasis(atom), 10,
0.1, -1.75 * size)
n = 10
crystalgen.clearOutOfBounds(crystal, -size * n, size * n, -size * n,
size * n)
self.particles.coupling = False
self.particles.steps = False
self.particles.load('crystal.input')
self.points.update(self.particles)
self.translateAll([self.width / 2, self.height / 2, 0])
self.scaleAll(15)
if onlyTop and i!=maxZI:
continue
px = diff[0] + basis[i][0]
py = diff[1] + basis[i][1]
pz = diff[2] + basis[i][2]
if pz < zBottom:
continue
site = [px,py,pz,_basis.atoms[i]]
if not site in crystal:
crystal.append(site)
print('Generated Points, Now Clearing Duplicates')
n = len(crystal)
print(str(n)+ ' Points to check')
clearDuplicates(crystal)
print('Duplicates Cleared')
output = open('crystal.input', 'w')
for site in crystal:
output.write(str(site[0])+'\t'+str(site[1])+ '\t'+ str(site[2]) \
+'\t'+str(site[3])+'\n')
output.close()
return crystal
if __name__ == '__main__':
size = 4.0786
dir = [0,0,1]
axis = [1,1,1]
atom = basisgen.Atom(196.967,79)
crystal = gen(size, dir, axis, basisgen.fccBasis(atom), 10, 0.1, -1.8*size)
n = 8.9
clearOutOfBounds(crystal, -size * n, size * n, -size * n, size * n)
self.masses = np.array(masses)
self.charges = np.array(charges)
self.springs = np.array(springs)
self.momenta = np.array(momenta)
if not hasMomenta:
self.momenta = self.genMomenta(masses)
self.randomizePositions()
return
if __name__ == "__main__":
particles = Particles()
size = 4.08
dir = [0, 0, 1]
axis = [7, 8, 8]
atom = basisgen.Atom(196.966570, 79)
# crystalgen.gen(size, dir, axis, basisgen.fccBasis(atom), 10, 0.1, -3.5*size)
particles.load('crystal.input')
particles.step(.01)
for i in range(100):
particles.step(.01)
if i % 20 == 0:
print(particles.T())
particles.save('crystal.input')
print(".", end='')
if (i % 10 == 9):
print('')
print(particles.positions)
print(particles.momenta)