titleinput = 'POSCAR_'+ext
openfile = open(argvs[1]).read().split('\n')
perfectopen = convctrl.fileopen(openfile)
variable_val = convctrl.constlist(openfile)
print 'defined variables are:',variable_val
for const in range(len(variable_val)):
exec variable_val[const]
variable_name = convctrl.keywordname(variable_val)
ALATone = convctrl.alat(perfectopen,variable_name)
ALATone[0][1] = eval(ALATone[0][1])
angstrom = 0.529177
ALAT = ALATone[0][1]*angstrom # ALAT in angstrom
PLAT_list = convctrl.plat(perfectopen,variable_name)
#print 'plat=',PLAT_list
for line_ing in range(len(PLAT_list)):
PLAT_list[line_ing] = re.sub('/','/1.0/',PLAT_list[line_ing]) # this trick replace 5/3 with 5/1.0/3. In python 2 this gives difference (5/3=1 in python2).
PLAT_list[line_ing] = eval(PLAT_list[line_ing])
atomlist = convctrl.atom(perfectopen,variable_name)
#print atomlist
for line_all in range(len(atomlist)):
for line_each in range(1,4): # / is replaced by /1.0/ to avoid "integer division" in python2.x
atomlist[line_all][line_each] = re.sub('/','/1.0/',atomlist[line_all][line_each])
atomlist[line_all][line_each] = eval(atomlist[line_all][line_each])
#print atomlist[line_all][line_each]
#print "coordinates=",coordinates
if coordinates=='Cartesian' :
ext = ix.split('ctrls.')[1]
break
titleinput = 'POSCAR_'+ext
openfile = open(argvs[1]).read().split('\n')
perfectopen = convctrl.fileopen(openfile)
keyword_val = convctrl.constlist(openfile)
for const in range(len(keyword_val)):
exec keyword_val[const]
keyword_name = convctrl.keywordname(keyword_val)
ALATone = convctrl.alat(perfectopen,keyword_name)
ALATone[0][1] = eval(ALATone[0][1])
angstrom = 0.529177
ALAT = ALATone[0][1]*angstrom # ALAT in angstrom
PLAT_list = convctrl.plat(perfectopen,keyword_name)
print 'plat=',PLAT_list
for line_ing in range(len(PLAT_list)):
PLAT_list[line_ing] = re.sub('/','/1.0/',PLAT_list[line_ing])
PLAT_list[line_ing] = eval(PLAT_list[line_ing])
atomlist = convctrl.atom(perfectopen,keyword_name)
for line_all in range(len(atomlist)):
for line_each in range(1,4): # / is replaced by /1.0/ to avoid "integer division" in python2.x
atomlist[line_all][line_each] = re.sub('/','/1.0/',atomlist[line_all][line_each])
atomlist[line_all][line_each] = eval(atomlist[line_all][line_each])
# print atomlist[line_all][line_each]
# print "coordinates=",coordinates
if coordinates=='Cartesian' :
atomlist[line_all][line_each] = atomlist[line_all][line_each]*ALAT
titleinput = 'POSCAR_' + ext
openfile = open(argvs[1]).read().split('\n')
perfectopen = convctrl.fileopen(openfile)
variable_val = convctrl.constlist(openfile)
print 'defined variables are:', variable_val
for const in range(len(variable_val)):
exec variable_val[const]
variable_name = convctrl.keywordname(variable_val)
ALATone = convctrl.alat(perfectopen, variable_name)
ALATone[0][1] = eval(ALATone[0][1])
angstrom = 0.529177
ALAT = ALATone[0][1] * angstrom # ALAT in angstrom
PLAT_list = convctrl.plat(perfectopen, variable_name)
#print 'plat=',PLAT_list
for line_ing in range(len(PLAT_list)):
PLAT_list[line_ing] = re.sub(
'/', '/1.0/', PLAT_list[line_ing]
) # this trick replace 5/3 with 5/1.0/3. In python 2 this gives difference (5/3=1 in python2).
PLAT_list[line_ing] = eval(PLAT_list[line_ing])
atomlist = convctrl.atom(perfectopen, variable_name)
#print atomlist
for line_all in range(len(atomlist)):
for line_each in range(
1, 4
): # / is replaced by /1.0/ to avoid "integer division" in python2.x
atomlist[line_all][line_each] = re.sub('/', '/1.0/',