Changeset 869
- Timestamp:
- Mar 21, 2013 10:54:41 AM (11 years ago)
- Location:
- trunk
- Files:
-
- 2 edited
-
Exercises/sucrose/SUCROSE.EXP (modified) (7 diffs)
-
GSASIIstruct.py (modified) (4 diffs)
Legend:
- Unmodified
- Added
- Removed
-
trunk/Exercises/sucrose/SUCROSE.EXP
r820 r869 57 57 HSTRY 55 EXPEDT Win32 Jan 03 12:11:16 2013 L S D 58 58 HSTRY 56 EXPEDT Win32 Jan 03 10:23:42 2013 L O 59 HSTRY 57 POWPREF Win32 Jan 03 10:23:52 2013 60 HSTRY 58 GENLES Win32 Jan 03 10:24:02 2013 Sdsq= 0.580E+07 S/E= 0.260E-03 61 HSTRY 59 EXPEDT Win32 Jan 03 10:25:59 2013 L O 62 HSTRY 60 POWPREF Win32 Jan 03 10:26:05 2013 63 HSTRY 61 GENLES Win32 Jan 03 10:26:11 2013 Sdsq= 0.338E+07 S/E= 0.306E-04 64 HSTRY 62 EXPEDT Win32 Jan 03 10:27:27 2013 L O 65 HSTRY 63 GENLES Win32 Jan 03 10:27:34 2013 Sdsq= 0.108E+07 S/E= 55.2 66 HSTRY 64 EXPEDT Win32 Jan 03 10:28:36 2013 LA 67 HSTRY 65 POWPREF Win32 Jan 03 10:28:39 2013 68 HSTRY 66 GENLES Win32 Jan 03 10:28:52 2013 Sdsq= 0.544E+06 S/E= 4.70 69 HSTRY 67 EXPEDT Win32 Jan 03 10:30:47 2013 LA O 70 HSTRY 68 GENLES Win32 Jan 03 10:31:00 2013 Sdsq= 0.256E+06 S/E= 110. 71 HSTRY 69 EXPEDT Win32 Jan 03 10:35:34 2013 LAS D 72 HSTRY 70 GENLES Win32 Jan 03 10:35:53 2013 Sdsq= 0.209E+06 S/E= 129. 73 HSTRY 71 EXPEDT Win32 Jan 03 10:40:04 2013 L S D 74 HSTRY 72 POWPREF Win32 Jan 03 10:40:08 2013 75 HSTRY 73 GENLES Win32 Jan 03 10:40:27 2013 Sdsq= 0.204E+06 S/E= 90.4 76 HSTRY 74 EXPEDT Win32 Jan 03 11:35:16 2013 L S D 77 HSTRY 75 GENLES Win32 Jan 03 11:35:35 2013 Sdsq= 0.208E+06 S/E= 12.9 78 HSTRY 76 EXPEDT Win32 Jan 03 11:36:50 2013 L S D 79 HSTRY 77 EXPEDT Win32 Mar 21 09:24:38 2013 P H 80 HSTRY 78 POWPREF Win32 Mar 21 09:24:43 2013 81 HSTRY 79 GENLES Win32 Mar 21 09:25:01 2013 Sdsq= 0.684E+07 S/E= 1.81 82 HSTRY 80 POWPREF Win32 Mar 21 09:25:09 2013 83 HSTRY 81 GENLES Win32 Mar 21 09:25:14 2013 Sdsq= 0.683E+07 S/E= 0.154E-02 84 HSTRY 82 EXPEDT Win32 Mar 21 09:28:17 2013 L O 85 HSTRY 83 POWPREF Win32 Mar 21 09:28:24 2013 59 86 DSGL CDAT1 DRAD ARAD NOFO 60 87 DSGL CDAT2 DRAD ARAD NOFO 61 GNLS RUN on Apr 04 14:35:43 2007 Total cycles run 167 24879.62 GNLS CDAT1 MXCY 9 MARQ1.0 2PRNT102463 GNLS SHFTS 0.32 0.0488 GNLS RUN on Mar 21 09:49:02 2013 Total cycles run 240 98203. 89 GNLS CDAT1 MXCY 9 MARQ1.01PRNT1024 90 GNLS SHFTS 1.46 0.15 64 91 AFAC C 2.310020.8439 1.020010.2075 1.5886 .5687 .865051.6512 .2156 RHF 65 92 AFAC C_ 12.011 .6648 .0035 … … 87 114 EXPR ATYP 3 H 22 0.98 0.78 1.20 118 88 115 EXPR NPHAS 1 0 0 0 0 0 0 0 0 89 REFN GDNFT Reduced CHI**2 = 7.133 for 125 variables 90 REFN RPOWD 0.0234 0.0196 3613 24879. 91 REFN STATS Cycle 167 There were 3613 observations. Total CHI**2 = 2.4879E+04 116 REFN GDNFT Reduced CHI**2 = 4.415 for 188 variables 117 REFN RESTR 22 1111.7 118 REFN RPOWD 0.0737 0.0570 22409 97091. 0.0000 0.0000 0 119 REFN STATS Cycle 240 There were 22431 observations. Total CHI**2 = 9.8203E+04 92 120 CRS1 PNAM SUCROSE 93 121 CRS1 NATOM 45 94 CRS1 ABC 10.8 63168 8.703946 7.757701 N095 CRS1 ABCSIG 0.000 153 0.000120 0.00010796 CRS1 ANGLES 90.00000 102.94260 90.0000097 CRS1 ANGSIG 0.0000 0.000 50.000098 CRS1 AT 1A O -0.1 64254 -0.157852 0.6072901.000000O1 2 00099 CRS1 AT 1B 0.0 40561 I100 CRS1 AT 2A O -0.2 31485 -0.061788 0.2654431.000000O2 2 000101 CRS1 AT 2B 0.0 57560 I102 CRS1 AT 3A O -0. 295166 0.245759 0.3174441.000000O3 2 000103 CRS1 AT 3B 0. 109726 I104 CRS1 AT 4A O -0.34 0114 0.326551 0.6546471.000000O4 2 000105 CRS1 AT 4B 0. 138454 I106 CRS1 AT 5A O -0.3 92465 -0.103270 0.623136 1.000000O5 2 000107 CRS1 AT 5B 0.0 28472 I108 CRS1 AT 6A O -0.5 76481 0.051765 0.7266211.000000O6 2 000109 CRS1 AT 6B 0.0 47865 I110 CRS1 AT 7A O -0.026 064 -0.269992 0.3845401.000000O11 2 000111 CRS1 AT 7B 0.0 67787 I112 CRS1 AT 8A O -0.21 9269 -0.443970 0.6721261.000000O21 2 000113 CRS1 AT 8B 0.0 53494 I114 CRS1 AT 9A O 0.0 67388 -0.191789 0.7837541.000000O31 2 000115 CRS1 AT 9B 0.0 61425 I116 CRS1 AT 10A O 0.01 8320 -0.397973 1.0806631.000000O41 2 000117 CRS1 AT 10B 0. 111212 I118 CRS1 AT 11A O -0.32 8317 -0.287414 0.9640561.000000O61 2 000119 CRS1 AT 11B 0.0 96466 I120 CRS1 AT 12A C -0. 299305 -0.166713 0.5239761.000000C1 2 000121 CRS1 AT 12B 0.0 21275 I122 CRS1 AT 13A C -0.3 33469 -0.017226 0.3450551.000000C2 2 000123 CRS1 AT 13B 0.01 9679 I124 CRS1 AT 14A C -0.2 67194 0.121736 0.4614511.000000C3 2 000125 CRS1 AT 14B 0.01 8025 I126 CRS1 AT 15A C -0.3 74575 0.172912 0.5651941.000000C4 2 000127 CRS1 AT 15B 0.00 0268 I128 CRS1 AT 16A C -0.3 49910 0.106966 0.7165981.000000C5 2 000129 CRS1 AT 16B 0.0 32578 I130 CRS1 AT 17A C -0.4 46764 0.038868 0.8029351.000000C6 2 000131 CRS1 AT 17B 0.0 22298 I132 CRS1 AT 18A C -0.102 176 -0.408149 0.4546571.000000C11 2 000133 CRS1 AT 18B 0.0 02823 I134 CRS1 AT 19A C -0.1 17978 -0.322890 0.6438461.000000C21 2 000135 CRS1 AT 19B -0.019107 I136 CRS1 AT 20A C -0.0 14363 -0.345739 0.7943041.000000C31 2 000137 CRS1 AT 20B 0.0 95309 I138 CRS1 AT 21A C -0.0 76372 -0.348567 0.921647 1.000000C41 2 000139 CRS1 AT 21B 0.00 1039 I140 CRS1 AT 22A C -0.1 97330 -0.436359 0.8454521.000000C51 2 000141 CRS1 AT 22B 0.0 47428 I142 CRS1 AT 23A C -0.28 5790 -0.475785 0.9721981.000000C61 2 000143 CRS1 AT 23B 0.0 02722 I144 CRS1 AT 24A H -0.3 34700 -0.254900 0.4612001.000000H1 2 000145 CRS1 AT 24B 0.029000 I 146 CRS1 AT 25A H -0.41 1600 -0.030700 0.2883001.000000H2 2 000147 CRS1 AT 25B 0.035000 I 148 CRS1 AT 26A H -0.1 87100 0.144800 0.510300 1.000000H3 2 000149 CRS1 AT 26B 0.037200 I 150 CRS1 AT 27A H -0.4 71700 0.168100 0.4782001.000000H4 2 000151 CRS1 AT 27B 0.037700 I 152 CRS1 AT 28A H -0.2 63800 0.061300 0.7907001.000000H5 2 000153 CRS1 AT 28B 0.038200 I 154 CRS1 AT 29A H -0.45 3100 0.187300 0.8656001.000000H6 2 000155 CRS1 AT 29B 0.053800 I 156 CRS1 AT 30A H -0.0 52000 -0.477600 0.4784001.000000H11 2 000157 CRS1 AT 30B 0.044400 I 158 CRS1 AT 31A H -0.19 4700 -0.390900 0.3670001.000000H12 2 000159 CRS1 AT 31B 0.041000 I 160 CRS1 AT 32A H -0.2 71900 -0.127700 0.1534001.000000H23 2 000161 CRS1 AT 32B 0.041600 I 162 CRS1 AT 33A H 0.0 49500 -0.411600 0.7710001.000000H31 2 000163 CRS1 AT 33B 0.030400 I 164 CRS1 AT 34A H -0.2 31800 0.266000 0.2575001.000000H33 2 000165 CRS1 AT 34B 0.048500 I 166 CRS1 AT 35A H -0. 098400 -0.222800 0.9845001.000000H41 2 000167 CRS1 AT 35B 0.031700 I 168 CRS1 AT 36A H -0. 340700 0.391300 0.5675001.000000H43 2 000169 CRS1 AT 36B 0.088000 I 170 CRS1 AT 37A H -0.1 46500 -0.559900 0.886800 1.000000H51 2 000171 CRS1 AT 37B 0.035200 I 172 CRS1 AT 38A H -0.4 37200 -0.007400 0.9281001.000000H61 2 000173 CRS1 AT 38B 0.055100 I 174 CRS1 AT 39A H -0.2 65100 -0.460100 1.0887001.000000H62 2 000175 CRS1 AT 39B 0.049600 I 176 CRS1 AT 40A H -0. 601500 -0.061700 0.713400 1.000000H63 2 000177 CRS1 AT 40B 0.050600 I 178 CRS1 AT 41A H -0.0 84500 -0.175300 0.3458001.000000H101 2 000179 CRS1 AT 41B 0.040700 I 180 CRS1 AT 42A H 0.031000 -0.091100 0.8239001.000000H301 2 000181 CRS1 AT 42B 0.037000 I 182 CRS1 AT 43A H 0. 016700 -0.346200 1.1961001.000000H401 2 000183 CRS1 AT 43B 0.038200 I 184 CRS1 AT 44A H -0. 347700 -0.222000 0.8397001.000000H601 2 000185 CRS1 AT 44B 0.045000 I 186 CRS1 AT 45A H -0.3 67200 -0.488100 0.8805001.000000H611 2 000187 CRS1 AT 45B 0.054800 I 188 CRS1 CELVOL 7 14.875 0.027122 CRS1 ABC 10.811803 8.665667 7.716874 Y 0 123 CRS1 ABCSIG 0.000012 0.000009 0.000008 124 CRS1 ANGLES 90.0000 102.9833 90.0000 125 CRS1 ANGSIG 0.0000 0.0001 0.0000 126 CRS1 AT 1A O -0.172390 -0.151944 0.605703 1.000000O1 2 000 127 CRS1 AT 1B 0.006775 I XU 128 CRS1 AT 2A O -0.227000 -0.065421 0.250042 1.000000O2 2 000 129 CRS1 AT 2B 0.007166 I XU 130 CRS1 AT 3A O -0.309429 0.250141 0.291685 1.000000O3 2 000 131 CRS1 AT 3B 0.009485 I XU 132 CRS1 AT 4A O -0.346531 0.316247 0.645673 1.000000O4 2 000 133 CRS1 AT 4B 0.012997 I XU 134 CRS1 AT 5A O -0.379431 -0.106337 0.629646 1.000000O5 2 000 135 CRS1 AT 5B 0.007066 I XU 136 CRS1 AT 6A O -0.585206 0.041833 0.711852 1.000000O6 2 000 137 CRS1 AT 6B 0.009468 I XU 138 CRS1 AT 7A O -0.026134 -0.264331 0.379033 1.000000O11 2 000 139 CRS1 AT 7B 0.013152 I XU 140 CRS1 AT 8A O -0.213567 -0.409423 0.678473 1.000000O21 2 000 141 CRS1 AT 8B 0.010094 I XU 142 CRS1 AT 9A O 0.075348 -0.183768 0.796480 1.000000O31 2 000 143 CRS1 AT 9B 0.010987 I XU 144 CRS1 AT 10A O 0.019755 -0.408085 1.090321 1.000000O41 2 000 145 CRS1 AT 10B 0.005286 I XU 146 CRS1 AT 11A O -0.327522 -0.260959 0.954847 1.000000O61 2 000 147 CRS1 AT 11B 0.015340 I XU 148 CRS1 AT 12A C -0.301900 -0.147904 0.513077 1.000000C1 2 000 149 CRS1 AT 12B 0.006494 I XU 150 CRS1 AT 13A C -0.317036 -0.027862 0.355292 1.000000C2 2 000 151 CRS1 AT 13B 0.010942 I XU 152 CRS1 AT 14A C -0.279780 0.138409 0.441005 1.000000C3 2 000 153 CRS1 AT 14B 0.012684 I XU 154 CRS1 AT 15A C -0.381104 0.170273 0.549705 1.000000C4 2 000 155 CRS1 AT 15B 0.009061 I XU 156 CRS1 AT 16A C -0.355933 0.051831 0.709071 1.000000C5 2 000 157 CRS1 AT 16B 0.013249 I XU 158 CRS1 AT 17A C -0.461371 0.068119 0.814671 1.000000C6 2 000 159 CRS1 AT 17B 0.015954 I XU 160 CRS1 AT 18A C -0.102636 -0.371375 0.452540 1.000000C11 2 000 161 CRS1 AT 18B 0.014667 I XU 162 CRS1 AT 19A C -0.120430 -0.314003 0.632309 1.000000C21 2 000 163 CRS1 AT 19B 0.017201 I XU 164 CRS1 AT 20A C -0.006218 -0.313608 0.785046 1.000000C31 2 000 165 CRS1 AT 20B 0.003627 I XU 166 CRS1 AT 21A C -0.066041 -0.337594 0.948407 1.000000C41 2 000 167 CRS1 AT 21B 0.005388 I XU 168 CRS1 AT 22A C -0.176802 -0.441524 0.868918 1.000000C51 2 000 169 CRS1 AT 22B 0.013237 I XU 170 CRS1 AT 23A C -0.289859 -0.426891 0.947921 1.000000C61 2 000 171 CRS1 AT 23B 0.015160 I XU 172 CRS1 AT 24A H -0.345977 -0.259250 0.459312 1.000000H1 2 000 173 CRS1 AT 24B 0.029000 I X 174 CRS1 AT 25A H -0.418786 -0.030931 0.296235 1.000000H2 2 000 175 CRS1 AT 25B 0.035000 I X 176 CRS1 AT 26A H -0.176332 0.163360 0.528290 1.000000H3 2 000 177 CRS1 AT 26B 0.037200 I X 178 CRS1 AT 27A H -0.482088 0.155861 0.466966 1.000000H4 2 000 179 CRS1 AT 27B 0.037700 I X 180 CRS1 AT 28A H -0.251398 0.064665 0.782188 1.000000H5 2 000 181 CRS1 AT 28B 0.038200 I X 182 CRS1 AT 29A H -0.452372 0.180940 0.880424 1.000000H6 2 000 183 CRS1 AT 29B 0.053800 I X 184 CRS1 AT 30A H -0.029998 -0.464133 0.479933 1.000000H11 2 000 185 CRS1 AT 30B 0.044400 I X 186 CRS1 AT 31A H -0.199665 -0.395792 0.357972 1.000000H12 2 000 187 CRS1 AT 31B 0.041000 I X 188 CRS1 AT 32A H -0.299658 -0.082559 0.149824 1.000000H23 2 000 189 CRS1 AT 32B 0.041600 I X 190 CRS1 AT 33A H 0.073649 -0.399003 0.823001 1.000000H31 2 000 191 CRS1 AT 33B 0.030400 I X 192 CRS1 AT 34A H -0.211471 0.264212 0.297216 1.000000H33 2 000 193 CRS1 AT 34B 0.048500 I X 194 CRS1 AT 35A H -0.110014 -0.232792 0.978349 1.000000H41 2 000 195 CRS1 AT 35B 0.031700 I X 196 CRS1 AT 36A H -0.427028 0.378809 0.559768 1.000000H43 2 000 197 CRS1 AT 36B 0.088000 I X 198 CRS1 AT 37A H -0.191919 -0.555865 0.927550 1.000000H51 2 000 199 CRS1 AT 37B 0.035200 I X 200 CRS1 AT 38A H -0.407643 0.019099 0.935193 1.000000H61 2 000 201 CRS1 AT 38B 0.055100 I X 202 CRS1 AT 39A H -0.282251 -0.438101 1.090952 1.000000H62 2 000 203 CRS1 AT 39B 0.049600 I X 204 CRS1 AT 40A H -0.576898 -0.064480 0.772280 1.000000H63 2 000 205 CRS1 AT 40B 0.050600 I X 206 CRS1 AT 41A H -0.093594 -0.193548 0.309434 1.000000H101 2 000 207 CRS1 AT 41B 0.040700 I X 208 CRS1 AT 42A H -0.012489 -0.134905 0.749938 1.000000H301 2 000 209 CRS1 AT 42B 0.037000 I X 210 CRS1 AT 43A H 0.115232 -0.379146 1.152931 1.000000H401 2 000 211 CRS1 AT 43B 0.038200 I X 212 CRS1 AT 44A H -0.430929 -0.269426 0.885795 1.000000H601 2 000 213 CRS1 AT 44B 0.045000 I X 214 CRS1 AT 45A H -0.384631 -0.461076 0.859661 1.000000H611 2 000 215 CRS1 AT 45B 0.054800 I X 216 CRS1 CELVOL 704.522 0.002 189 217 CRS1 CHMF 1 O 11.00 190 218 CRS1 CHMF 2 C 12.00 … … 196 224 HAP1 1NAXIS 1 197 225 HAP1 1PHSFR 1.0000 N 0 198 HAP1 1PRCF 5 17 0.00500 0 NNNNNNNNNNNNNNNNNNNNNNNNNNNNNNNNNNNN199 HAP1 1PRCF 1 0. 000000E+00 -0.998165E+00 0.202298E+01 0.000000E+00200 HAP1 1PRCF 2 0. 985688E+00 0.209294E+01 0.100000E-02 0.100000E-02201 HAP1 1PRCF 3 -0.429964E+01 0.000000E+00 0.697807E+01 -0.726388E+00226 HAP1 1PRCF 5 17 0.00500 0YYYNYYNNNYNNNNNNNNNNNNNNNNNNNNNNNNNN 227 HAP1 1PRCF 1 0.698837E+01 -0.104040E+01 0.538841E-01 0.000000E+00 228 HAP1 1PRCF 2 0.198629E+00 0.243964E+01 0.100000E-02 0.100000E-02 229 HAP1 1PRCF 3 0.000000E+00 -0.106484E+00 0.000000E+00 0.000000E+00 202 230 HAP1 1PRCF 4 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 203 231 HAP1 1PRCF 5 0.000000E+00 … … 205 233 HAP1 1RADDAM 0.00000E+00 N 0 0.00 206 234 HST 1 HFIL D:\pyGSAS\Exercises\sucrose\11bmb_8716.fxye 207 HST 1 HNAM / data/jul12/11bmb_8716.mda JUL 26, 2012 15:09:18.910830235 HST 1 HNAM /home/beams/S11BM/data/jul12/11bmb_8716.mda JUL 26, 2012 15:09:18. 208 236 HST 1 IFIL D:\pyGSAS\Exercises\sucrose\11bmb_8716.prm 209 237 HST 1 BANK 1 210 HST 1 BIGFO 0. 166072E+06211 HST 1 CHANS 1501 1 2240 5 87900360 494930 0238 HST 1 BIGFO 0.705905E+05 239 HST 1 CHANS 1501 1 22409 87900360 49494 0 0 212 240 HST 1 EPHAS 0 0 0 0 0 0 0 0 0 Y 213 241 HST 1 ICONR 0.4133190 0.0000 0.0000 0.990 0 0. 214 242 HST 1 ICONS 0.4133190 0.0000 0.0000 0.990 0 0. 215 243 HST 1 IRAD 0 216 HST 1 MAXRF 62244 HST 1 MAXRF 23 217 245 HST 1 NEXC 2 218 246 HST 1 NFOBS 855 0 0 0 0 0 0 0 0 219 247 HST 1 NPHAS 1 0 0 0 0 0 0 0 0 220 HST 1 NREF 8 88 0.9777221 HST 1 R-FAC 123 0.01160 5.233365E+04222 HST 1 RPOWD 0.0 234 0.0196 3613 24879.223 HST 1 TRNGE 2.00 100 24.40500248 HST 1 NREF 855 0.9777 Y Y 249 HST 1 R-FAC 855 0.07234 2.550637E+05 250 HST 1 RPOWD 0.0737 0.0570 22409 97091. 0.0000 0.0000 0 251 HST 1 TRNGE 2.00080 24.40583 224 252 HST 1 WREXP 0.0354 225 253 HST 1ABSCOR 0.000000E+00 0.000000E+00 N 0 226 254 HST 1BAKGD 7 20 Y 0 Y 227 HST 1BAKGD1 0.422 923E+04 0.425598E+04 0.378613E+04 0.304949E+04228 HST 1BAKGD2 0. 280152E+04 0.260038E+04 0.221872E+04 0.194238E+04229 HST 1BAKGD3 0. 176586E+04 0.165544E+04 0.148281E+04 0.143475E+04230 HST 1BAKGD4 0. 137137E+04 0.133823E+04 0.130461E+04 0.116757E+04231 HST 1BAKGD5 0. 112117E+04 0.104554E+04 0.102951E+04 0.102649E+04255 HST 1BAKGD1 0.422586E+03 0.319827E+03 0.451125E+03 0.477710E+03 256 HST 1BAKGD2 0.358223E+03 0.318394E+03 0.265650E+03 0.286120E+03 257 HST 1BAKGD3 0.281819E+03 0.289752E+03 0.262596E+03 0.261953E+03 258 HST 1BAKGD4 0.256518E+03 0.268364E+03 0.269778E+03 0.292203E+03 259 HST 1BAKGD5 0.293606E+03 0.295320E+03 0.285678E+03 0.276048E+03 232 260 HST 1CHI 0.00 233 261 HST 1EXC 1 0.000 2.000 … … 237 265 HST 1FFANS2 C 0.000 0.000 NN 0 238 266 HST 1FFANS3 H 0.000 0.000 NN 0 239 HST 1HSCALE 54.989Y 0267 HST 1HSCALE 12.146 Y 0 240 268 HST 1I HEAD 11-BM profile SRM 660a (LaB6) fit (Feb 2009) 241 269 HST 1I ITYP 0 0.0000 180.0000 1 … … 249 277 HST 1PRCF14 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 250 278 HST 1PRCF15 0.000000E+00 0.000000E+00 0.000000E+00 251 HST 1RSP 0.0 308 0.0199 0.0274 0.0097 0.0113 0.0094 0.0119 0.0086 0.0106252 HST 1RSPA 0.0 455 0.0310 0.0354 0.0146 0.0124 0.0091 0.0123 0.0092 0.0102253 HST 1RSPTT 7.00 8.32 9.65 10.97 12.29 13.62 14.94 16.26 17.59 18.91254 HST 1RSPW 0.0 463 0.0259 0.0352 0.0137 0.0144 0.0125 0.0149 0.0110 0.0138255 HST 1RSPWA 0.0 629 0.0390 0.0449 0.0176 0.0146 0.0112 0.0153 0.0105 0.0116279 HST 1RSP 0.0622 0.0538 0.0520 0.0552 0.0618 0.0603 0.0594 0.0608 0.0539 280 HST 1RSPA 0.0643 0.0517 0.0538 0.0589 0.0683 0.0690 0.0691 0.0706 0.0602 281 HST 1RSPTT 2.00 4.49 6.98 9.47 11.96 14.45 16.94 19.43 21.92 24.41 282 HST 1RSPW 0.0839 0.0656 0.0671 0.0680 0.0793 0.0777 0.0782 0.0810 0.0696 283 HST 1RSPWA 0.0867 0.0610 0.0703 0.0718 0.0872 0.0885 0.0932 0.0968 0.0783 256 284 HST 1TRMNMX 1.00000 1.00000 257 ZZZZZZZZZZZZ Last EXP file record258 HSTRY 57 POWPREF Win32 Jan 03 10:23:52 2013259 HSTRY 58 GENLES Win32 Jan 03 10:24:02 2013 Sdsq= 0.580E+07 S/E= 0.260E-03260 HSTRY 59 EXPEDT Win32 Jan 03 10:25:59 2013 L O261 HSTRY 60 POWPREF Win32 Jan 03 10:26:05 2013262 HSTRY 61 GENLES Win32 Jan 03 10:26:11 2013 Sdsq= 0.338E+07 S/E= 0.306E-04263 HSTRY 62 EXPEDT Win32 Jan 03 10:27:27 2013 L O264 HSTRY 63 GENLES Win32 Jan 03 10:27:34 2013 Sdsq= 0.108E+07 S/E= 55.2265 HSTRY 64 EXPEDT Win32 Jan 03 10:28:36 2013 LA266 HSTRY 65 POWPREF Win32 Jan 03 10:28:39 2013267 HSTRY 66 GENLES Win32 Jan 03 10:28:52 2013 Sdsq= 0.544E+06 S/E= 4.70268 HSTRY 67 EXPEDT Win32 Jan 03 10:30:47 2013 LA O269 HSTRY 68 GENLES Win32 Jan 03 10:31:00 2013 Sdsq= 0.256E+06 S/E= 110.270 HSTRY 69 EXPEDT Win32 Jan 03 10:35:34 2013 LAS D271 285 HST 2 HNAM Bond distance restraints 272 HST 2 FACTR 1.00000286 HST 2 FACTR 2.00000 273 287 HST 2 NBNDS 22 288 HST 2 RMSD 22 0.0503 1111.66 274 289 HST 2BD0001 1 12 24 1 0 0 0 0 1.090 0.010 275 290 HST 2BD0002 1 13 25 1 0 0 0 0 1.090 0.010 … … 293 308 HST 2BD0014 1 10 43 1 0 0 0 0 1.090 0.010 294 309 HST 2BD0015 1 11 44 1 0 0 0 0 1.090 0.010 295 HSTRY 70 GENLES Win32 Jan 03 10:35:53 2013 Sdsq= 0.209E+06 S/E= 129.296 HSTRY 71 EXPEDT Win32 Jan 03 10:40:04 2013 L S D297 REFN RESTR 22 27.197298 HST 2 RMSD 22 0.0004 27.1966299 310 HST 2BD0016 1 18 30 1 0 0 0 0 1.090 0.010 300 HSTRY 72 POWPREF Win32 Jan 03 10:40:08 2013 301 HSTRY 73 GENLES Win32 Jan 03 10:40:27 2013 Sdsq= 0.204E+06 S/E= 90.4 302 HSTRY 74 EXPEDT Win32 Jan 03 11:35:16 2013 L S D 303 HSTRY 75 GENLES Win32 Jan 03 11:35:35 2013 Sdsq= 0.208E+06 S/E= 12.9 304 HSTRY 76 EXPEDT Win32 Jan 03 11:36:50 2013 L S D 311 ZZZZZZZZZZZZ Last EXP file record 312 HSTRY 84 GENLES Win32 Mar 21 09:28:33 2013 Sdsq= 0.587E+07 S/E= 0.261E-03 313 HSTRY 85 EXPEDT Win32 Mar 21 09:31:46 2013 LA O 314 HSTRY 86 GENLES Win32 Mar 21 09:32:03 2013 Sdsq= 0.693E+07 S/E= 25.1 315 HSTRY 87 EXPEDT Win32 Mar 21 09:36:19 2013 LA O 316 HSTRY 88 POWPREF Win32 Mar 21 09:36:23 2013 317 HSTRY 89 GENLES Win32 Mar 21 09:37:23 2013 Sdsq= 0.677E+07 S/E= 538. 318 HSTRY 90 EXPEDT Win32 Mar 21 09:39:43 2013 L O 319 HSTRY 91 POWPREF Win32 Mar 21 09:39:46 2013 320 HSTRY 92 GENLES Win32 Mar 21 09:39:52 2013 Sdsq= 0.132E+07 S/E= 0.662E-02 321 HSTRY 93 EXPEDT Win32 Mar 21 09:41:27 2013 LA O 322 HSTRY 94 GENLES Win32 Mar 21 09:41:40 2013 Sdsq= 0.544E+06 S/E= 0.608 323 HSTRY 95 EXPEDT Win32 Mar 21 09:43:07 2013 LA 324 HSTRY 96 POWPREF Win32 Mar 21 09:43:13 2013 325 HSTRY 97 GENLES Win32 Mar 21 09:43:25 2013 Sdsq= 0.239E+06 S/E= 0.350 326 HSTRY 98 EXPEDT Win32 Mar 21 09:44:44 2013 L O 327 HSTRY 99 POWPREF Win32 Mar 21 09:44:47 2013 328 HSTRY100 GENLES Win32 Mar 21 09:45:00 2013 Sdsq= 0.137E+06 S/E= 0.643 329 HSTRY101 EXPEDT Win32 Mar 21 09:48:43 2013 LAS A 330 HST 3 FACTR 1.00000 331 HST 3 HNAM Bond angle restraints 332 HST 3 NANGS 0 333 HSTRY102 GENLES Win32 Mar 21 09:49:00 2013 Sdsq= 0.982E+05 S/E= 10.2 334 HSTRY103 EXPEDT Win32 Mar 21 09:50:02 2013 L S D -
trunk/GSASIIstruct.py
r868 r869 1316 1316 PrintMuStrain(hapData['Mustrain'],SGData) 1317 1317 PrintHStrain(hapData['HStrain'],SGData) 1318 PrintBabinet(hapData['Babinet']) 1318 if hapData['Babinet']['BabA'][0]: 1319 PrintBabinet(hapData['Babinet']) 1319 1320 HKLd = np.array(G2lat.GenHLaue(dmin,SGData,A)) 1320 1321 refList = [] … … 1376 1377 text += ' %4s : %10.3e Refine? '%(eKey,extParms[eKey][0])+str(extParms[eKey][1]) 1377 1378 print >>pFile,text 1378 PrintBabinet(hapData['Babinet']) 1379 if hapData['Babinet']['BabA'][0]: 1380 PrintBabinet(hapData['Babinet']) 1379 1381 Histogram['Reflection Lists'] = phase 1380 1382 … … 2171 2173 pWt.append(negWt[pId]) 2172 2174 pVals = np.array(pVals) 2173 pWt = np.array(pWt) 2175 pWt = np.array(pWt) #should this be np.sqrt? 2174 2176 return pNames,pVals,pWt 2175 2177 … … 3648 3650 print 'Penalty function: %.3f on %d terms'%(pSum,len(pVals)) 3649 3651 Nobs += len(pVals) 3650 SumwYo += pSum 3651 M = np.concatenate((M,pWt*pVals)) 3652 M = np.concatenate((M,np.sqrt(pWt)*pVals)) 3652 3653 return M 3653 3654
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