if __name__ == '__main__':
print('+-------------------------------------------------------+\n'
'| Development script of the ChemEnv utility of pymatgen |\n'
'| Visualization of the model coordination environments |\n'
'+-------------------------------------------------------+\n')
allcg = AllCoordinationGeometries()
vis = None
while True:
cg_symbol = raw_input(
'Enter symbol of the geometry you want to see, "l" to see the list '
'of existing geometries or "q" to quit : ')
if cg_symbol == 'q':
break
if cg_symbol == 'l':
print(
allcg.pretty_print(maxcn=13,
additional_info={'nb_hints': True}))
continue
try:
cg = allcg[cg_symbol]
except LookupError:
print('Wrong geometry, try again ...')
continue
print(cg.name)
for ipoint, point in enumerate(cg.points):
print('Point #{:d} : {} {} {}'.format(ipoint, repr(point[0]),
repr(point[1]),
repr(point[2])))
print('Algorithms used :')
for ialgo, algo in enumerate(cg.algorithms):
print('Algorithm #{:d} :'.format(ialgo))
print(algo)
if __name__ == '__main__':
print('+-------------------------------------------------------+\n'
'| Development script of the ChemEnv utility of pymatgen |\n'
'| Visualization of the model coordination environments |\n'
'+-------------------------------------------------------+\n')
allcg = AllCoordinationGeometries()
vis = None
while True:
cg_symbol = input('Enter symbol of the geometry you want to see, "l" to see the list '
'of existing geometries or "q" to quit : ')
if cg_symbol == 'q':
break
if cg_symbol == 'l':
print(allcg.pretty_print(maxcn=13, additional_info={'nb_hints': True}))
continue
try:
cg = allcg[cg_symbol]
except LookupError:
print('Wrong geometry, try again ...')
continue
print(cg.name)
for ipoint, point in enumerate(cg.points):
print('Point #{:d} : {} {} {}'.format(ipoint, repr(point[0]), repr(point[1]), repr(point[2])))
print('Algorithms used :')
for ialgo, algo in enumerate(cg.algorithms):
print('Algorithm #{:d} :'.format(ialgo))
print(algo)
print('')
# Visualize the separation plane of a given algorithm
if __name__ == '__main__':
print('+-------------------------------------------------------+\n'
'| Development script of the ChemEnv utility of pymatgen |\n'
'| Visualization of the model coordination environments |\n'
'+-------------------------------------------------------+\n')
allcg = AllCoordinationGeometries()
vis = None
while True:
cg_symbol = raw_input('Enter symbol of the geometry you want to see, "l" to see the list '
'of existing geometries or "q" to quit : ')
if cg_symbol == 'q':
break
if cg_symbol == 'l':
print(allcg.pretty_print(maxcn=12))
continue
try:
cg = allcg[cg_symbol]
except LookupError:
print('Wrong geometry, try again ...')
continue
print(cg.name)
for ipoint, point in enumerate(cg.points):
print('Point #{:d} : {} {} {}'.format(ipoint, repr(point[0]), repr(point[1]), repr(point[2])))
print('Algorithms used :')
for ialgo, algo in enumerate(cg.algorithms):
print('Algorithm #{:d} :'.format(ialgo))
print(algo)
print('')
# Visualize the separation plane of a given algorithm
if __name__ == "__main__":
print("+-------------------------------------------------------+\n"
"| Development script of the ChemEnv utility of pymatgen |\n"
"| Visualization of the model coordination environments |\n"
"+-------------------------------------------------------+\n")
allcg = AllCoordinationGeometries()
vis = None
while True:
cg_symbol = input(
'Enter symbol of the geometry you want to see, "l" to see the list '
'of existing geometries or "q" to quit : ')
if cg_symbol == "q":
break
if cg_symbol == "l":
print(
allcg.pretty_print(maxcn=20,
additional_info={"nb_hints": True}))
continue
try:
cg = allcg[cg_symbol]
except LookupError:
print("Wrong geometry, try again ...")
continue
print(cg.name)
for ipoint, point in enumerate(cg.points):
print("Point #{:d} : {} {} {}".format(ipoint, repr(point[0]),
repr(point[1]),
repr(point[2])))
print("Algorithms used :")
for ialgo, algo in enumerate(cg.algorithms):
print("Algorithm #{:d} :".format(ialgo))
print(algo)
"+-------------------------------------------------------+\n"
"| Development script of the ChemEnv utility of pymatgen |\n"
"| Visualization of the model coordination environments |\n"
"+-------------------------------------------------------+\n"
)
allcg = AllCoordinationGeometries()
vis = None
while True:
cg_symbol = raw_input(
'Enter symbol of the geometry you want to see, "l" to see the list '
'of existing geometries or "q" to quit : '
)
if cg_symbol == "q":
break
if cg_symbol == "l":
print(allcg.pretty_print(maxcn=12))
continue
try:
cg = allcg[cg_symbol]
except LookupError:
print("Wrong geometry, try again ...")
continue
print(cg.name)
for ipoint, point in enumerate(cg.points):
print("Point #{:d} : {} {} {}".format(ipoint, repr(point[0]), repr(point[1]), repr(point[2])))
print("Algorithms used :")
for ialgo, algo in enumerate(cg.algorithms):
print("Algorithm #{:d} :".format(ialgo))
print(algo)
print("")
# Visualize the separation plane of a given algorithm
