| 1 | # -*- coding: utf-8 -*- |
|---|
| 2 | """ |
|---|
| 3 | *MAXMAGN: Interface to Bilbao MAXMAGN web page* |
|---|
| 4 | ------------------------------- |
|---|
| 5 | |
|---|
| 6 | Extraction of Maximal magnetic space groups for a given space group and a propagation vector |
|---|
| 7 | from the MAXMAGN web page on the Bilbao Crystallographic server |
|---|
| 8 | |
|---|
| 9 | """ |
|---|
| 10 | ########### SVN repository information ################### |
|---|
| 11 | # $Date: 2018-07-10 11:41:00 -0500 (Tue, 10 Jul 2018) $ |
|---|
| 12 | # $Author: vondreele $ |
|---|
| 13 | # $Revision: 3465 $ |
|---|
| 14 | # $URL: https://subversion.xray.aps.anl.gov/pyGSAS/trunk/MAXMAGN.py $ |
|---|
| 15 | # $Id: MAXMAGN.py 3465 2018-07-10 16:41:00Z vondreele $ |
|---|
| 16 | ########### SVN repository information ################### |
|---|
| 17 | from __future__ import division, print_function |
|---|
| 18 | import requests |
|---|
| 19 | try: |
|---|
| 20 | import HTMLParser as HTML |
|---|
| 21 | except ImportError: |
|---|
| 22 | import html.parser as HTML # Python 3 |
|---|
| 23 | |
|---|
| 24 | site='http://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-msglist2' |
|---|
| 25 | |
|---|
| 26 | class TableParser(HTML.HTMLParser): |
|---|
| 27 | def __init__(self): |
|---|
| 28 | HTML.HTMLParser.__init__(self) |
|---|
| 29 | self.spgp = '' |
|---|
| 30 | self.in_sp = False |
|---|
| 31 | self.in_pre = False |
|---|
| 32 | self.in_sub = False |
|---|
| 33 | self.MV = '' |
|---|
| 34 | self.BNS = '' |
|---|
| 35 | self.beg = False |
|---|
| 36 | self.SPGPs = [] |
|---|
| 37 | self.MVs = [] |
|---|
| 38 | self.BNSs = [] |
|---|
| 39 | |
|---|
| 40 | def handle_starttag(self, tag, attrs): |
|---|
| 41 | # print('tag:',tag) |
|---|
| 42 | if tag == 'i' and self.beg: |
|---|
| 43 | self.in_sp = True |
|---|
| 44 | self.spgp = '' |
|---|
| 45 | self.BNS = '' |
|---|
| 46 | elif tag == 'pre': |
|---|
| 47 | self.in_pre = True |
|---|
| 48 | self.MV = '' |
|---|
| 49 | elif tag == 'sub': |
|---|
| 50 | self.in_sub = True |
|---|
| 51 | |
|---|
| 52 | def handle_data(self, data): |
|---|
| 53 | # print('*',data) |
|---|
| 54 | if self.in_sp: |
|---|
| 55 | if self.in_sub and len(self.spgp) == 1: |
|---|
| 56 | self.spgp += '_' |
|---|
| 57 | self.spgp += data |
|---|
| 58 | if len(self.spgp) == 3 and '_' in self.spgp: |
|---|
| 59 | self.spgp += ' ' |
|---|
| 60 | self.BNS = data |
|---|
| 61 | if self.in_pre: |
|---|
| 62 | self.MV = data |
|---|
| 63 | |
|---|
| 64 | def handle_endtag(self, tag): |
|---|
| 65 | # print ('end tag:',tag) |
|---|
| 66 | if tag == 'h2': |
|---|
| 67 | self.beg = True |
|---|
| 68 | elif tag == 'i' and self.beg: |
|---|
| 69 | self.in_sp = False |
|---|
| 70 | if self.spgp[:3] not in ['Sys','Ten']: |
|---|
| 71 | self.SPGPs.append(self.spgp) |
|---|
| 72 | self.BNSs.append(self.BNS) |
|---|
| 73 | # print('space group:',self.spgp,' BNS: ',self.BNS) |
|---|
| 74 | self.spgp = '' |
|---|
| 75 | elif tag == 'pre': |
|---|
| 76 | self.in_pre = False |
|---|
| 77 | self.MVs.append(self.MV.replace('\n',' ')) |
|---|
| 78 | # print('MV:') |
|---|
| 79 | # print(self.MV) |
|---|
| 80 | elif tag == 'sub': |
|---|
| 81 | self.in_sub = False |
|---|
| 82 | |
|---|
| 83 | def MAXMAGN(sg,kvec): |
|---|
| 84 | print(''' |
|---|
| 85 | For use of MAXMAGN, please cite: |
|---|
| 86 | Symmetry-Based Computational Tools for Magnetic Crystallography, |
|---|
| 87 | J.M. Perez-Mato, S.V. Gallego, E.S. Tasci, L. Elcoro, G. de la Flor, and M.I. Aroyo |
|---|
| 88 | Annu. Rev. Mater. Res. 2015. 45,217â48. |
|---|
| 89 | doi: 10.1146/annurev-matsci-070214-021008 |
|---|
| 90 | ''') |
|---|
| 91 | postdict = {'gua':'','gor':'','grha':'','kb':'conventional+dual+%28ITA%29', |
|---|
| 92 | 'bnsog':'BNS','list':'Submit'} |
|---|
| 93 | postdict['gnum'] = str(sg) |
|---|
| 94 | for i,k in zip(('x','y','z'),kvec): |
|---|
| 95 | postdict['k'+i] = str(k) |
|---|
| 96 | r = requests.post(site,postdict) |
|---|
| 97 | if r.status_code == 200: |
|---|
| 98 | print('request OK') |
|---|
| 99 | page = r.text |
|---|
| 100 | else: |
|---|
| 101 | page = '' |
|---|
| 102 | print('request failed. Reason=',r.reason) |
|---|
| 103 | return [] |
|---|
| 104 | r.close() |
|---|
| 105 | |
|---|
| 106 | p = TableParser() |
|---|
| 107 | p.feed(page) |
|---|
| 108 | result = list(zip(p.SPGPs,p.BNSs,p.MVs)) |
|---|
| 109 | return result |
|---|
| 110 | |
|---|
| 111 | def test(): |
|---|
| 112 | results = MAXMAGN(141,(0.5,0,0)) |
|---|
| 113 | if results: |
|---|
| 114 | for spgp,bns,mv in results: |
|---|
| 115 | print('Space group:',spgp, 'BNS:',bns) |
|---|
| 116 | print('MV') |
|---|
| 117 | print(mv) |
|---|
| 118 | |
|---|
| 119 | |
|---|
| 120 | if __name__ == '__main__': |
|---|
| 121 | # run self-tests |
|---|
| 122 | selftestquiet = False |
|---|
| 123 | test() |
|---|
| 124 | print ("OK") |
|---|
