def GetNonStdSubgroupsmag(SGData, kvec,star=False,landau=False,maximal=False):
'''Run Bilboa's k-Subgroupsmag for a non-standard space group.
This requires doing a post to the Bilboa site, which returns all
magnetic subgroups of the entered subgroup as the text of a web page
with a table containing the BNS magnetic space group symbol, the
transformation matrix and index for each subgroup.
:params list kvec: propogation vector as a list of three numbers
:params SGData: space group object (see :ref:`Space Group object<SGData_table>`)
:returns: (error,text) error: if True no error or False; where
text containts a possible web page text
'''
print('''
For use of k-SUBGROUPSMAG, please cite:
Symmetry-Based Computational Tools for Magnetic Crystallography,
J.M. Perez-Mato, S.V. Gallego, E.S. Tasci, L. Elcoro, G. de la Flor, and M.I. Aroyo
Annu. Rev. Mater. Res. 2015. 45,217-48.
doi: 10.1146/annurev-matsci-070214-021008
''')
starmag = 'no'
if star:
starmag = 'yes'
land = 'no'
if landau:
land = 'yes'
celtodas = 'no'
limite = 'spgroup'
if maximal:
limite = 'maximal'
postdict = {'centrosymmetry':'0','crystalsystem':'0','landau':land,
'eleccion':'subgrmag1_k','inicio':'nostandard','celtodas':celtodas,
'limite':limite,'list':'Submit','listado':'lista','starmagnetica':starmag,
'pointgroup':'0','polarity':'0','sub':'1.1',
'super':'','tipog':'gmag','wyckoffstrain':''}
text,table = G2spc.SGPrint(SGData)
OpList = G2spc.TextOps(text,table,reverse=True)
# GenList = G2spc.TextGen(SGData,reverse=True)
for item in OpList:
item += '\n'
sym = ""
for i in OpList:
if sym: sym += '\n'
#if sym: sym += ' ' # use this for testing to generate an error in place of previous
sym += i.lower()
postdict['generators'] = sym
for j in [1,2,3]:
if kvec[3*j-3] == ' ':
break
for i,k in zip(('x','y','z'),kvec[3*j-3:3*j]):
postdict['km%d%s'%(j,i)] = k
try:
r = requests.post(submagSite,postdict)
except: #ConnectionError?
page = ''
print('connection error - not on internet')
return None,None
if r.status_code == 200:
print('request OK')
page = r.text
page = page.replace('<font style= "text-decoration: overline;">','<font>-')
else:
page = ''
print('request failed. Reason=',r.reason)
return None,None
r.close()
p = TableParser()
p.feed(page)
nItms = len(p.MVs)
result = list(zip(p.SPGPs,p.BNSs,p.MVs,range(nItms),nItms*[[],],nItms*['[]',]))
return result,range(nItms)
def GetNonStdSubgroups(SGData, kvec,star=False,landau=False,maximal=False):
'''Run Bilboa's SUBGROUPS for a non-standard space group.
This requires doing a post to the Bilboa site, which returns all
subgroups of the entered space group as the text of a web page
with a table containing the space group symbol, the
transformation matrix and index for each subgroup.
:params list kvec: propogation vector as a list of nine string fractions or blank
:params SGData: space group object (see :ref:`Space Group object<SGData_table>`)
:returns: (error,text) error: if True no error or False; where
text containts a possible web page text
'''
print('''
For use of SUBGROUPS, please cite:
Symmetry-Based Computational Tools for Magnetic Crystallography,
J.M. Perez-Mato, S.V. Gallego, E.S. Tasci, L. Elcoro, G. de la Flor, and M.I. Aroyo
Annu. Rev. Mater. Res. 2015. 45,217-48.
doi: 10.1146/annurev-matsci-070214-021008
''')
def getSpGrp(item):
return item.replace('<i>','').replace('</i>','').replace('<sub>','').replace('</sub>','')
def getMatVec(item):
return item.replace('{','[').replace('}',']')
starmag = 'no'
if star:
starmag = 'yes'
land = 'no'
if landau:
land = 'yes'
celtodas = 'no'
limite = 'spgroup'
if maximal:
limite = 'maximal'
postdict = {'centrosymmetry':'0','crystalsystem':'0','landau':land,
'eleccion':'subgrmag1_k','inicio':'nostandard','celtodas':celtodas,
'limite':limite,'list':'Submit','listado':'lista','starmagnetica':starmag,
'pointgroup':'0','polarity':'0','sub':'1',
'super':'','tipog':'gesp','wyckoffstrain':''}
text,table = G2spc.SGPrint(SGData)
OpList = G2spc.TextOps(text,table,reverse=True)
# GenList = G2spc.TextGen(SGData,reverse=True)
for item in OpList:
item += '\n'
sym = ""
for i in OpList:
if sym: sym += '\n'
#if sym: sym += ' ' # use this for testing to generate an error in place of previous
sym += i.lower()
postdict['generators'] = sym
for j in [1,2,3]:
if kvec[3*j-3] == ' ':
break
for i,k in zip(('x','y','z'),kvec[3*j-3:3*j]):
postdict['knm%d%s'%(j,i)] = k
page = G2IO.postURL(submagSite,postdict)
if not page:
print('connection error - not on internet?')
return None,None
page = page.replace('<font style= "text-decoration: overline;">','<font>-')
result = page.replace('&','\n')
result = result.split('\n')
SPGPs = []
MVs = []
baseList = []
itemList = []
superList = []
altList = []
start = 0
for line in result: #work around bug report from Bilbao
start += 1
if 'yesz' in line:
break
for line in result[start:]:
if 'GGG' in line:
lines = line.split('GGG')
line = lines[0]
alts = []
beg = True
for sline in lines:
items = sline.split('z')
gid = int(items[0])
if beg:
baseList.append(gid)
beg = False
alts.append(gid)
itemList.append(gid)
superList.append(getMatVec(items[7]))
SPGPs.append(getSpGrp(items[4]))
MVs.append([getMatVec(items[5]),getMatVec(items[6])])
altList.append(alts)
for sline in lines[1:]:
altList.append([])
else:
items = line.split('z')
gid = int(items[0])
altList.append([gid,])
baseList.append(gid)
itemList.append(gid)
superList.append(getMatVec(items[7]))
SPGPs.append(getSpGrp(items[4]))
MVs.append([getMatVec(items[5]),getMatVec(items[6])])
result = list(zip(SPGPs,MVs,itemList,altList,superList))
return result,baseList