def convert_file(self):
try:
magres_file = open(self.file_name.get()).read()
except IOError:
self.status_msg.set("ERROR: Couldn't load input file")
return
try:
castep_file = open(self.castep_file_name.get()).read()
except IOError:
castep_file = None
try:
out_file = open(self.out_file_name.get(), 'w')
except IOError:
self.status_msg.set("ERROR: Couldn't create output file")
return
oldmagres_file = OldMagres(magres_file, castep_file)
out = oldmagres_file.as_new_format()
out_file.write(str(out))
if castep_file is not None:
self.status_msg.set("Conversion successfully completed")
else:
self.status_msg.set("Conversion successfully completed but .castep file was not found")
def convert_file(self):
try:
magres_file = open(self.file_name.get()).read()
except IOError:
self.status_msg.set("ERROR: Couldn't load input file")
return
try:
castep_file = open(self.castep_file_name.get()).read()
except IOError:
castep_file = None
try:
out_file = open(self.out_file_name.get(), 'w')
except IOError:
self.status_msg.set("ERROR: Couldn't create output file")
return
oldmagres_file = OldMagres(magres_file, castep_file)
out = oldmagres_file.as_new_format()
out_file.write(str(out))
if castep_file is not None:
self.status_msg.set("Conversion successfully completed")
else:
self.status_msg.set(
"Conversion successfully completed but .castep file was not found"
)
def load(self, include=None, exclude=None):
if include is None:
include = set(["cell", "params", "magres", "bonds"])
else:
include = set(include)
if exclude is None:
exclude = set()
else:
exclude = set(exclude)
to_load = include - exclude
if hasattr(self, 'cell_file') and "cell" in to_load:
self.cell = Cell(self.cell_file)
if hasattr(self, 'param_file') and "params" in to_load:
self.params = Parameters(self.param_file)
if hasattr(self, 'magres_file') and "magres" in to_load:
self.magres = MagresResult(self.magres_file)
# Nothing there? Try using the old-style parser
if self.magres.magres_file.data_dict == {}:
old_magres_file = OldMagres(self.magres_file, self.castep_file)
#self.magres_file.data_dict = old_magres_file.as_new_format()
self.magres.magres_file = old_magres_file.as_new_format()
print self.magres
if hasattr(self, 'castep_file') and "bonds" in to_load:
try:
bonds.add_bonds(self.cell.ions, self.castep_file)
except:
pass
if hasattr(self, 'castep_file') and "energy" in to_load:
try:
self.energy = energy.parse(self.castep_file)
except energy.CantFindEnergy:
self.energy = None
self.scf = energy.SCFResult.load(self.castep_file)
if hasattr(self, 'castep_file') and "mulliken" in to_load:
self.mulliken = mulliken.MullikenResult.load(self.castep_file)
def load(self, include=None, exclude=None):
if include is None:
include = set(["cell", "params", "magres", "bonds"])
else:
include = set(include)
if exclude is None:
exclude = set()
else:
exclude = set(exclude)
to_load = include - exclude
if hasattr(self, 'cell_file') and "cell" in to_load:
self.cell = Cell(self.cell_file)
if hasattr(self, 'param_file') and "params" in to_load:
self.params = Parameters(self.param_file)
if hasattr(self, 'magres_file') and "magres" in to_load:
self.magres = MagresResult(self.magres_file)
# Nothing there? Try using the old-style parser
if self.magres.magres_file.data_dict == {}:
old_magres_file = OldMagres(self.magres_file, self.castep_file)
#self.magres_file.data_dict = old_magres_file.as_new_format()
self.magres.magres_file = old_magres_file.as_new_format()
print self.magres
if hasattr(self, 'castep_file') and "bonds" in to_load:
try:
bonds.add_bonds(self.cell.ions, self.castep_file)
except:
pass
if hasattr(self, 'castep_file') and "energy" in to_load:
try:
self.energy = energy.parse(self.castep_file)
except energy.CantFindEnergy:
self.energy = None
self.scf = energy.SCFResult.load(self.castep_file)
if hasattr(self, 'castep_file') and "mulliken" in to_load:
self.mulliken = mulliken.MullikenResult.load(self.castep_file)
magres_file = None
castep_file = None
if len(sys.argv) >= 2:
try:
magres_file = open(sys.argv[1]).read()
except IOError:
print("Could not load magres file '%s'" % sys.argv[1],
file=sys.stderr)
sys.exit(1)
if len(sys.argv) >= 3:
try:
castep_file = open(sys.argv[2]).read()
except IOError:
print("Could not load castep output file '%s'" % sys.argv[2],
file=sys.stderr)
sys.exit(1)
if castep_file is None:
print(
"WARNING: You have not supplied a .castep file as the second argument, so I don't know the crystal "
"lattice.",
file=sys.stderr)
if magres_file is not None:
oldmagres_file = OldMagres(magres_file, castep_file)
magres_file = oldmagres_file.as_new_format()
print(magres_file)
import numpy
from magres.oldmagres import OldMagres
if __name__ == "__main__":
magres_file = None
castep_file = None
if len(sys.argv) >= 2:
try:
magres_file = open(sys.argv[1]).read()
except IOError:
print >>sys.stderr, "Could not load magres file '%s'" % sys.argv[1]
sys.exit(1)
if len(sys.argv) >= 3:
try:
castep_file = open(sys.argv[2]).read()
except IOError:
print >>sys.stderr, "Could not load castep output file '%s'" % sys.argv[2]
sys.exit(1)
if castep_file is None:
print >>sys.stderr, "WARNING: You have not supplied a .castep file as the second argument, so I don't know the crystal lattice."
if magres_file is not None:
oldmagres_file = OldMagres(magres_file, castep_file)
magres_file = oldmagres_file.as_new_format()
print magres_file