Esempi in Python per smoothPath

Esempio n. 1

File: heisenberg_spin_system.py Progetto: cjforman/pele

 def smooth_path(self, images, **kwargs):
     mindist = self.get_mindist()
     path = smoothPath(images, mindist, interpolator=interpolate_spins)
     return path

Esempio n. 2

File: aasystem.py Progetto: js850/pele

 def smooth_path(self, path, **kwargs):
     mindist = self.get_mindist()
     return smoothPath(path, mindist, interpolator=self.aasystem.interpolate, **kwargs)

Esempio n. 3

File: xy_model_system.py Progetto: borislavujo/pele

 def smooth_path(self, path, **kwargs):
     mindist = self.get_mindist()
     return smoothPath(path, mindist, **kwargs)

Esempio n. 4

 def smooth_path(self, path, **kwargs):
     mindist = self.get_mindist()
     return smoothPath(path,
                       mindist,
                       interpolator=self.aasystem.interpolate,
                       **kwargs)

Esempio n. 5

File: heisenberg_spin_system.py Progetto: borislavujo/pele

 def smooth_path(self, images, **kwargs):
     mindist = self.get_mindist()
     path = smoothPath(images, mindist, interpolator=interpolate_spins)
     return path

Esempio n. 6

 def smooth_path(self, path, **kwargs):
     mindist = self.get_mindist()
     return smoothPath(path, mindist, **kwargs)

Esempio n. 7

File: connect_no_system_class.py Progetto: borislavujo/pele

eofs = "path.EofS"
print "saving energies to", eofs 
with open(eofs, "w") as fout:
    for i in range(len(S)):
        fout.write("%f %f\n" % (S[i], energies[i]))


xyzfile = "path.xyz"
print "saving path in xyz format to", xyzfile
with open(xyzfile, "w") as fout:
    for m in mints:
        write_xyz(fout, m.coords, title=str(m.energy))


xyzfile = "path.smooth.xyz"
print "saving smoothed path in xyz format to", xyzfile
clist = [m.coords for m in mints]
smoothed = smoothPath(clist, mindist)
with open(xyzfile, "w") as fout:
    for coords in smoothed:
        write_xyz(fout, coords)

if False:
    try:
        import matplotlib.pyplot as plt
        plt.plot(S, energies)
        plt.show()
    except:
        print "problem plotting with pyplot, skipping"
        pass

Esempio n. 8

File: connect_no_system_class.py Progetto: cjforman/pele

nts = nmin - 1
print "the path has %d minima and %d transition states" % (nmin, nts)
eofs = "path.EofS"
print "saving energies to", eofs
with open(eofs, "w") as fout:
    for i in range(len(S)):
        fout.write("%f %f\n" % (S[i], energies[i]))

xyzfile = "path.xyz"
print "saving path in xyz format to", xyzfile
with open(xyzfile, "w") as fout:
    for m in mints:
        write_xyz(fout, m.coords, title=str(m.energy))

xyzfile = "path.smooth.xyz"
print "saving smoothed path in xyz format to", xyzfile
clist = [m.coords for m in mints]
smoothed = smoothPath(clist, mindist)
with open(xyzfile, "w") as fout:
    for coords in smoothed:
        write_xyz(fout, coords)

if False:
    try:
        import matplotlib.pyplot as plt

        plt.plot(S, energies)
        plt.show()
    except ImportError:
        print "problem plotting with pyplot, skipping"