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briantobybriantoby
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Merge remote-tracking branch 'origin/master' into develop
Not sure why Bob's changes did not get into last merge
2 parents 3b2c32a + e93665d commit df17fd4

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+105
-98
lines changed

2 files changed

+105
-98
lines changed

‎GSASII/imports/G2pwd_BrukerRAW.py‎

Lines changed: 103 additions & 86 deletions
Original file line numberDiff line numberDiff line change
@@ -37,12 +37,13 @@ def ContentsValidator(self, filename):
3737
self.formatName = 'Bruker RAW ver. 3'
3838
elif head == 'RAW4.00':
3939
self.formatName = 'Bruker RAW ver. 4'
40-
# self.errors += "Sorry, this is a Version 4 Bruker file. "
41-
# self.errors += "We need documentation for it so that it can be implemented in GSAS-II. "
42-
# self.errors += "Use PowDLL (http://users.uoi.gr/nkourkou/powdll/) to convert it to ASCII xy."
43-
# print(self.errors)
44-
# fp.close()
45-
# return False
40+
pwdrscan = fp.read()
41+
nBanks = pwdrscan.count(b'2Theta')
42+
if not len(self.selections):
43+
self.selections = list(range(nBanks))
44+
self.numbanks = nBanks
45+
for i in range(nBanks):
46+
self.dnames.append(os.path.basename(filename)+' scan '+(str(i)))
4647
else:
4748
self.errors = 'Unexpected information in header: '
4849
if all([ord(c) < 128 and ord(c) != 0 for c in str(head)]): # show only if ASCII
@@ -167,89 +168,105 @@ def Reader(self,filename, ParentFrame=None, **kwarg):
167168
self.comments.append('Date='+self.Read(fp,12).strip('\x00'))
168169
self.comments.append('Time='+self.Read(fp,10).strip('\x00'))
169170
fp.seek(61) #start of header segments
170-
while True:
171-
segtype = st.unpack('<I',fp.read(4))[0]
172-
if not segtype or segtype == 160:
173-
break # done with header
174-
seglen = max(st.unpack('<I',fp.read(4))[0],8)
175-
if segtype == 10:
176-
fp.read(4) #skip these
177-
self.comments.append('%s=%s'%(self.Read(fp,24).strip('\x00'),self.Read(fp,seglen-36).strip('\x00')))
178-
elif segtype == 30: #x-ray source info
179-
fp.read(64)
180-
self.comments.append('Ka mean=%.5f'%(st.unpack('<d',fp.read(8))[0]))
181-
self.comments.append('Ka1=%.5f'%(st.unpack('<d',fp.read(8))[0]))
182-
self.comments.append('Ka2=%.5f'%(st.unpack('<d',fp.read(8))[0]))
183-
self.comments.append('Kb=%.5f'%(st.unpack('<d',fp.read(8))[0]))
184-
self.comments.append('Ka2/Ka1=%.5f'%(st.unpack('<d',fp.read(8))[0]))
171+
nBank = 0
172+
blockNum = kwarg.get('blocknum',0)
173+
while nBank < self.numbanks:
174+
while True: #read block header
175+
segtype = st.unpack('<I',fp.read(4))[0]
176+
if not segtype or segtype == 160:
177+
break # done with header
178+
seglen = max(st.unpack('<I',fp.read(4))[0],8)
179+
if segtype == 10:
180+
fp.read(4) #skip these
181+
self.comments.append('%s=%s'%(self.Read(fp,24).strip('\x00'),self.Read(fp,seglen-36).strip('\x00')))
182+
elif segtype == 30: #x-ray source info
183+
fp.read(64)
184+
self.comments.append('Ka mean=%.5f'%(st.unpack('<d',fp.read(8))[0]))
185+
self.comments.append('Ka1=%.5f'%(st.unpack('<d',fp.read(8))[0]))
186+
self.comments.append('Ka2=%.5f'%(st.unpack('<d',fp.read(8))[0]))
187+
self.comments.append('Kb=%.5f'%(st.unpack('<d',fp.read(8))[0]))
188+
self.comments.append('Ka2/Ka1=%.5f'%(st.unpack('<d',fp.read(8))[0]))
189+
fp.read(4)
190+
self.comments.append('Anode='+self.Read(fp,4).strip('\x00'))
191+
fp.read(seglen-120)
192+
elif segtype == 60:
193+
alignFlag = st.unpack('<I',fp.read(4))[0]
194+
driveName = self.Read(fp,24).strip('\x00')
195+
fp.read(32)
196+
Delt = st.unpack('<d',fp.read(8))[0]
197+
fp.read(seglen-76)
198+
self.comments.append('Drive %s: align flag %d'%(driveName,alignFlag))
199+
self.comments.append('Drive %s: delta %f'%(driveName,Delt))
200+
driveNo += 1
201+
else:
202+
fp.read(seglen-8)
203+
if (segtype == 0 or segtype == 160): #read data block
204+
self.idstring = self.dnames[nBank]
205+
meta = {}
206+
fp.read(28)
207+
meta['ScanType'] = self.Read(fp,24).strip('\x00')
208+
if meta['ScanType'] not in ['Locked Coupled','Unlocked Coupled','Detector Scan']:
209+
return False
210+
fp.read(16)
211+
startAngle = st.unpack('<d',fp.read(8))[0]
212+
meta['startAngle'] = '%.4f'%startAngle
213+
stepSize = st.unpack('<d',fp.read(8))[0]
214+
meta['stepSize'] = '%.4f'%stepSize
215+
Nsteps = st.unpack('<I',fp.read(4))[0]
216+
meta['Nsteps'] = '%d'%Nsteps
217+
meta['stepTime(ms)'] = st.unpack('<f',fp.read(4))[0]
185218
fp.read(4)
186-
self.comments.append('Anode='+self.Read(fp,4).strip('\x00'))
187-
fp.read(seglen-120)
188-
elif segtype == 60:
189-
alignFlag = st.unpack('<I',fp.read(4))[0]
190-
driveName = self.Read(fp,24).strip('\x00')
191-
fp.read(32)
192-
Delt = st.unpack('<d',fp.read(8))[0]
193-
fp.read(seglen-76)
194-
self.comments.append('Drive %s: align flag %d'%(driveName,alignFlag))
195-
self.comments.append('Drive %s: delta %f'%(driveName,Delt))
196-
driveNo += 1
197-
else:
198-
fp.read(seglen-8)
199-
while (segtype == 0 or segtype == 160):
200-
self.idstring = os.path.basename(filename) # + ' Scan '+str(blockNum)
201-
meta = {}
202-
fp.read(28)
203-
meta['ScanType'] = self.Read(fp,24).strip('\x00')
204-
if meta['ScanType'] not in ['Locked Coupled','Unlocked Coupled']:
205-
return False
206-
fp.read(16)
207-
startAngle = st.unpack('<d',fp.read(8))[0]
208-
meta['startAngle'] = '%.4f'%startAngle
209-
stepSize = st.unpack('<d',fp.read(8))[0]
210-
meta['stepSize'] = '%.4f'%stepSize
211-
Nsteps = st.unpack('<I',fp.read(4))[0]
212-
meta['Nsteps'] = '%d'%Nsteps
213-
meta['stepTime(ms)'] = st.unpack('<f',fp.read(4))[0]
214-
fp.read(4)
215-
meta['generatorVoltage(kV)'] = st.unpack('<f',fp.read(4))[0]
216-
meta['generatorCurrent(mA)'] = st.unpack('<f',fp.read(4))[0]
217-
fp.read(4)
218-
meta['usedWave'] = st.unpack('<d',fp.read(8))[0]
219-
fp.read(16)
220-
datumSize = st.unpack('<I',fp.read(4))[0]
221-
hdrSize = st.unpack('<I',fp.read(4))[0]
222-
fp.read(16)
223-
if meta['ScanType'] in ['Locked Coupled','Unlocked Coupled']:
224-
while hdrSize > 0:
225-
segtype = st.unpack('<I',fp.read(4))[0]
226-
seglen = max(st.unpack('<I',fp.read(4))[0],8)
227-
if segtype == 50:
228-
fp.read(4)
229-
segName = self.Read(fp,24).strip('\x00')
230-
if segName in ['Theta','2Theta','Chi','Phi','BeamTranslation','Z-Drive','Divergence Slit']:
231-
fp.read(20)
232-
meta['start %s'%segName] = '%.4f'%(st.unpack('<d',fp.read(8))[0])
233-
fp.read(seglen-64)
219+
meta['generatorVoltage(kV)'] = st.unpack('<f',fp.read(4))[0]
220+
meta['generatorCurrent(mA)'] = st.unpack('<f',fp.read(4))[0]
221+
fp.read(4)
222+
meta['usedWave'] = st.unpack('<d',fp.read(8))[0]
223+
fp.read(16)
224+
datumSize = st.unpack('<I',fp.read(4))[0]
225+
hdrSize = st.unpack('<I',fp.read(4))[0]
226+
fp.read(16)
227+
if meta['ScanType'] in ['Locked Coupled','Unlocked Coupled','Detector Scan']:
228+
while hdrSize > 0:
229+
segtype = st.unpack('<I',fp.read(4))[0]
230+
seglen = max(st.unpack('<I',fp.read(4))[0],8)
231+
if segtype == 50:
232+
fp.read(4)
233+
segName = self.Read(fp,24).strip('\x00')
234+
if segName in ['Theta','2Theta','Chi','Phi','BeamTranslation','Z-Drive','Divergence Slit']:
235+
fp.read(20)
236+
meta['start %s'%segName] = '%.4f'%(st.unpack('<d',fp.read(8))[0])
237+
fp.read(seglen-64)
238+
else:
239+
fp.read(seglen-36)
234240
else:
235-
fp.read(seglen-36)
236-
else:
237-
fp.read(seglen-8)
238-
hdrSize -= seglen
239-
#end of reading scan header
240-
x = np.array([startAngle+i*stepSize for i in range(Nsteps)])
241-
y = np.array([max(1.,st.unpack('<f',fp.read(4))[0]) for i in range(Nsteps)])
242-
w = 1./y
243-
self.powderdata = [x,y,w,np.zeros(Nsteps),np.zeros(Nsteps),np.zeros(Nsteps)]
244-
for item in meta:
245-
self.comments.append('%s = %s'%(item,str(meta[item])))
246-
fp.close()
247-
else:
248-
meta['Unknown range/scan type'] = True
249-
fp.read(hdrSize)
250-
fp.read(datumSize*Nsteps)
241+
fp.read(seglen-8)
242+
hdrSize -= seglen
243+
#end of reading scan header
244+
pos = fp.tell()
245+
fp.seek(pos-16)
246+
meta['Temperature'] = st.unpack('<f',fp.read(4))[0]
247+
if meta['Temperature'] > 7.: #one raw4 file had int4='9999' in this place & <7K unlikely for lab data
248+
self.Sample['Temperature'] = meta['Temperature']
249+
self.Sample['Omega'] = meta['start Theta']
250+
fp.read(12)
251+
x = np.array([startAngle+i*stepSize for i in range(Nsteps)])
252+
y = np.array([max(1.,st.unpack('<f',fp.read(4))[0]) for i in range(Nsteps)])
253+
w = 1./y
254+
if nBank == blockNum-1:
255+
self.powderdata = [x,y,w,np.zeros(Nsteps),np.zeros(Nsteps),np.zeros(Nsteps)]
256+
for item in meta:
257+
self.comments.append('%s = %s'%(item,str(meta[item])))
258+
fp.close()
259+
self.repeat = True
260+
if nBank == self.numbanks-1:
261+
self.repeat = False
262+
return True
263+
else:
264+
meta['Unknown range/scan type'] = True
265+
fp.read(hdrSize)
266+
fp.read(datumSize*Nsteps)
267+
nBank += 1
251268
else:
252269
return False
253-
270+
self.repeat = False
254271
return True
255272

‎GSASII/imports/G2pwd_rigaku.py‎

Lines changed: 2 additions & 12 deletions
Original file line numberDiff line numberDiff line change
@@ -1,9 +1,7 @@
11
# -*- coding: utf-8 -*-
22

3-
from __future__ import division, print_function
43
import os
54
import os.path as ospath
6-
import platform
75
import numpy as np
86
from .. import GSASIIobj as G2obj
97
class Rigaku_txtReaderClass(G2obj.ImportPowderData):
@@ -83,8 +81,6 @@ def ContentsValidator(self, filename):
8381
print('Warning: Inconsistent step size for Rigaku .txt file on line '+
8482
f'{i+1}\n\tHere {stepsize:.5f} prev {self.stepsize:.5f}')
8583
warn_once = False
86-
# fp.close()
87-
# return False
8884
if j > 30:
8985
fp.close()
9086
return True
@@ -149,10 +145,7 @@ def __init__(self):
149145
# values we will need for later read.
150146

151147
def ContentsValidator(self, filename):
152-
if '2' in platform.python_version_tuple()[0]:
153-
fp = open(filename,'Ur')
154-
else:
155-
fp = open(filename,'r',encoding='latin-1')
148+
fp = open(filename,'r',encoding='latin-1')
156149
self.vals = None
157150
self.stepsize = None
158151
if '.rasx' in filename:
@@ -219,10 +212,7 @@ def Reader(self,filename, ParentFrame=None, **kwarg):
219212

220213

221214
else: #.ras file
222-
if '2' in platform.python_version_tuple()[0]:
223-
fp = open(filename,'Ur')
224-
else:
225-
fp = open(filename,'r',encoding='latin-1')
215+
fp = open(filename,'r',encoding='latin-1')
226216
blockNum = self.selections[0]
227217
x = []
228218
y = []

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