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| 6 | |
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| 13 | <meta name=Originator content="Microsoft Word 14"> |
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| 19 | o\:* {behavior:url(#default#VML);} |
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| 20 | w\:* {behavior:url(#default#VML);} |
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| 21 | .shape {behavior:url(#default#VML);} |
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| 24 | <o:DocumentProperties> |
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| 25 | <o:Author>B Toby</o:Author> |
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| 26 | <o:LastAuthor>B Toby</o:LastAuthor> |
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| 27 | <o:Revision>27</o:Revision> |
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| 28 | <o:TotalTime>930</o:TotalTime> |
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| 29 | <o:Created>2014-05-09T19:20:00Z</o:Created> |
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| 30 | <o:LastSaved>2014-05-11T01:08:00Z</o:LastSaved> |
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| 31 | <o:Pages>8</o:Pages> |
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| 32 | <o:Words>1531</o:Words> |
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| 33 | <o:Characters>8732</o:Characters> |
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| 34 | <o:Company>Argonne National Laboratory</o:Company> |
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| 38 | <o:Version>14.0</o:Version> |
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| 42 | </o:OfficeDocumentSettings> |
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| 308 | <w:LsdException Locked="false" Priority="62" SemiHidden="false" |
|---|
| 309 | UnhideWhenUsed="false" Name="Light Grid Accent 6"/> |
|---|
| 310 | <w:LsdException Locked="false" Priority="63" SemiHidden="false" |
|---|
| 311 | UnhideWhenUsed="false" Name="Medium Shading 1 Accent 6"/> |
|---|
| 312 | <w:LsdException Locked="false" Priority="64" SemiHidden="false" |
|---|
| 313 | UnhideWhenUsed="false" Name="Medium Shading 2 Accent 6"/> |
|---|
| 314 | <w:LsdException Locked="false" Priority="65" SemiHidden="false" |
|---|
| 315 | UnhideWhenUsed="false" Name="Medium List 1 Accent 6"/> |
|---|
| 316 | <w:LsdException Locked="false" Priority="66" SemiHidden="false" |
|---|
| 317 | UnhideWhenUsed="false" Name="Medium List 2 Accent 6"/> |
|---|
| 318 | <w:LsdException Locked="false" Priority="67" SemiHidden="false" |
|---|
| 319 | UnhideWhenUsed="false" Name="Medium Grid 1 Accent 6"/> |
|---|
| 320 | <w:LsdException Locked="false" Priority="68" SemiHidden="false" |
|---|
| 321 | UnhideWhenUsed="false" Name="Medium Grid 2 Accent 6"/> |
|---|
| 322 | <w:LsdException Locked="false" Priority="69" SemiHidden="false" |
|---|
| 323 | UnhideWhenUsed="false" Name="Medium Grid 3 Accent 6"/> |
|---|
| 324 | <w:LsdException Locked="false" Priority="70" SemiHidden="false" |
|---|
| 325 | UnhideWhenUsed="false" Name="Dark List Accent 6"/> |
|---|
| 326 | <w:LsdException Locked="false" Priority="71" SemiHidden="false" |
|---|
| 327 | UnhideWhenUsed="false" Name="Colorful Shading Accent 6"/> |
|---|
| 328 | <w:LsdException Locked="false" Priority="72" SemiHidden="false" |
|---|
| 329 | UnhideWhenUsed="false" Name="Colorful List Accent 6"/> |
|---|
| 330 | <w:LsdException Locked="false" Priority="73" SemiHidden="false" |
|---|
| 331 | UnhideWhenUsed="false" Name="Colorful Grid Accent 6"/> |
|---|
| 332 | <w:LsdException Locked="false" Priority="19" SemiHidden="false" |
|---|
| 333 | UnhideWhenUsed="false" QFormat="true" Name="Subtle Emphasis"/> |
|---|
| 334 | <w:LsdException Locked="false" Priority="21" SemiHidden="false" |
|---|
| 335 | UnhideWhenUsed="false" QFormat="true" Name="Intense Emphasis"/> |
|---|
| 336 | <w:LsdException Locked="false" Priority="31" SemiHidden="false" |
|---|
| 337 | UnhideWhenUsed="false" QFormat="true" Name="Subtle Reference"/> |
|---|
| 338 | <w:LsdException Locked="false" Priority="32" SemiHidden="false" |
|---|
| 339 | UnhideWhenUsed="false" QFormat="true" Name="Intense Reference"/> |
|---|
| 340 | <w:LsdException Locked="false" Priority="33" SemiHidden="false" |
|---|
| 341 | UnhideWhenUsed="false" QFormat="true" Name="Book Title"/> |
|---|
| 342 | <w:LsdException Locked="false" Priority="37" Name="Bibliography"/> |
|---|
| 343 | <w:LsdException Locked="false" Priority="39" QFormat="true" Name="TOC Heading"/> |
|---|
| 344 | </w:LatentStyles> |
|---|
| 345 | </xml><![endif]--> |
|---|
| 346 | <style> |
|---|
| 347 | <!-- |
|---|
| 348 | /* Font Definitions */ |
|---|
| 349 | @font-face |
|---|
| 350 | {font-family:"\FF2D\FF33 \660E\671D"; |
|---|
| 351 | mso-font-charset:78; |
|---|
| 352 | mso-generic-font-family:auto; |
|---|
| 353 | mso-font-pitch:variable; |
|---|
| 354 | mso-font-signature:-536870145 1791491579 18 0 131231 0;} |
|---|
| 355 | @font-face |
|---|
| 356 | {font-family:"\FF2D\FF33 \30B4\30B7\30C3\30AF"; |
|---|
| 357 | mso-font-charset:78; |
|---|
| 358 | mso-generic-font-family:auto; |
|---|
| 359 | mso-font-pitch:variable; |
|---|
| 360 | mso-font-signature:-536870145 1791491579 18 0 131231 0;} |
|---|
| 361 | @font-face |
|---|
| 362 | {font-family:"\FF2D\FF33 \30B4\30B7\30C3\30AF"; |
|---|
| 363 | mso-font-charset:78; |
|---|
| 364 | mso-generic-font-family:auto; |
|---|
| 365 | mso-font-pitch:variable; |
|---|
| 366 | mso-font-signature:-536870145 1791491579 18 0 131231 0;} |
|---|
| 367 | @font-face |
|---|
| 368 | {font-family:Calibri; |
|---|
| 369 | panose-1:2 15 5 2 2 2 4 3 2 4; |
|---|
| 370 | mso-font-charset:0; |
|---|
| 371 | mso-generic-font-family:auto; |
|---|
| 372 | mso-font-pitch:variable; |
|---|
| 373 | mso-font-signature:-520092929 1073786111 9 0 415 0;} |
|---|
| 374 | @font-face |
|---|
| 375 | {font-family:Cambria; |
|---|
| 376 | panose-1:2 4 5 3 5 4 6 3 2 4; |
|---|
| 377 | mso-font-charset:0; |
|---|
| 378 | mso-generic-font-family:auto; |
|---|
| 379 | mso-font-pitch:variable; |
|---|
| 380 | mso-font-signature:-536870145 1073743103 0 0 415 0;} |
|---|
| 381 | @font-face |
|---|
| 382 | {font-family:"Lucida Grande"; |
|---|
| 383 | panose-1:2 11 6 0 4 5 2 2 2 4; |
|---|
| 384 | mso-font-charset:0; |
|---|
| 385 | mso-generic-font-family:auto; |
|---|
| 386 | mso-font-pitch:variable; |
|---|
| 387 | mso-font-signature:-520090897 1342218751 0 0 447 0;} |
|---|
| 388 | /* Style Definitions */ |
|---|
| 389 | p.MsoNormal, li.MsoNormal, div.MsoNormal |
|---|
| 390 | {mso-style-unhide:no; |
|---|
| 391 | mso-style-qformat:yes; |
|---|
| 392 | mso-style-parent:""; |
|---|
| 393 | margin:0in; |
|---|
| 394 | margin-bottom:.0001pt; |
|---|
| 395 | mso-pagination:widow-orphan; |
|---|
| 396 | font-size:12.0pt; |
|---|
| 397 | mso-bidi-font-size:10.0pt; |
|---|
| 398 | font-family:Cambria; |
|---|
| 399 | mso-ascii-font-family:Cambria; |
|---|
| 400 | mso-ascii-theme-font:minor-latin; |
|---|
| 401 | mso-fareast-font-family:"\FF2D\FF33 \660E\671D"; |
|---|
| 402 | mso-fareast-theme-font:minor-fareast; |
|---|
| 403 | mso-hansi-font-family:Cambria; |
|---|
| 404 | mso-hansi-theme-font:minor-latin; |
|---|
| 405 | mso-bidi-font-family:"Times New Roman"; |
|---|
| 406 | mso-bidi-theme-font:minor-bidi; |
|---|
| 407 | mso-fareast-language:JA;} |
|---|
| 408 | h1 |
|---|
| 409 | {mso-style-priority:9; |
|---|
| 410 | mso-style-unhide:no; |
|---|
| 411 | mso-style-qformat:yes; |
|---|
| 412 | mso-style-link:"Heading 1 Char"; |
|---|
| 413 | mso-style-next:Normal; |
|---|
| 414 | margin-top:24.0pt; |
|---|
| 415 | margin-right:0in; |
|---|
| 416 | margin-bottom:0in; |
|---|
| 417 | margin-left:0in; |
|---|
| 418 | margin-bottom:.0001pt; |
|---|
| 419 | mso-pagination:widow-orphan lines-together; |
|---|
| 420 | page-break-after:avoid; |
|---|
| 421 | mso-outline-level:1; |
|---|
| 422 | font-size:16.0pt; |
|---|
| 423 | font-family:Calibri; |
|---|
| 424 | mso-ascii-font-family:Calibri; |
|---|
| 425 | mso-ascii-theme-font:major-latin; |
|---|
| 426 | mso-fareast-font-family:"\FF2D\FF33 \30B4\30B7\30C3\30AF"; |
|---|
| 427 | mso-fareast-theme-font:major-fareast; |
|---|
| 428 | mso-hansi-font-family:Calibri; |
|---|
| 429 | mso-hansi-theme-font:major-latin; |
|---|
| 430 | mso-bidi-font-family:"Times New Roman"; |
|---|
| 431 | mso-bidi-theme-font:major-bidi; |
|---|
| 432 | color:#345A8A; |
|---|
| 433 | mso-themecolor:accent1; |
|---|
| 434 | mso-themeshade:181; |
|---|
| 435 | mso-font-kerning:0pt; |
|---|
| 436 | mso-fareast-language:JA;} |
|---|
| 437 | h2 |
|---|
| 438 | {mso-style-priority:9; |
|---|
| 439 | mso-style-qformat:yes; |
|---|
| 440 | mso-style-link:"Heading 2 Char"; |
|---|
| 441 | mso-style-next:Normal; |
|---|
| 442 | margin-top:10.0pt; |
|---|
| 443 | margin-right:0in; |
|---|
| 444 | margin-bottom:0in; |
|---|
| 445 | margin-left:0in; |
|---|
| 446 | margin-bottom:.0001pt; |
|---|
| 447 | mso-pagination:widow-orphan lines-together; |
|---|
| 448 | page-break-after:avoid; |
|---|
| 449 | mso-outline-level:2; |
|---|
| 450 | font-size:13.0pt; |
|---|
| 451 | font-family:Calibri; |
|---|
| 452 | mso-ascii-font-family:Calibri; |
|---|
| 453 | mso-ascii-theme-font:major-latin; |
|---|
| 454 | mso-fareast-font-family:"\FF2D\FF33 \30B4\30B7\30C3\30AF"; |
|---|
| 455 | mso-fareast-theme-font:major-fareast; |
|---|
| 456 | mso-hansi-font-family:Calibri; |
|---|
| 457 | mso-hansi-theme-font:major-latin; |
|---|
| 458 | mso-bidi-font-family:"Times New Roman"; |
|---|
| 459 | mso-bidi-theme-font:major-bidi; |
|---|
| 460 | color:#4F81BD; |
|---|
| 461 | mso-themecolor:accent1; |
|---|
| 462 | mso-fareast-language:JA;} |
|---|
| 463 | a:link, span.MsoHyperlink |
|---|
| 464 | {mso-style-priority:99; |
|---|
| 465 | color:blue; |
|---|
| 466 | mso-themecolor:hyperlink; |
|---|
| 467 | text-decoration:underline; |
|---|
| 468 | text-underline:single;} |
|---|
| 469 | a:visited, span.MsoHyperlinkFollowed |
|---|
| 470 | {mso-style-noshow:yes; |
|---|
| 471 | mso-style-priority:99; |
|---|
| 472 | color:purple; |
|---|
| 473 | mso-themecolor:followedhyperlink; |
|---|
| 474 | text-decoration:underline; |
|---|
| 475 | text-underline:single;} |
|---|
| 476 | p.MsoAcetate, li.MsoAcetate, div.MsoAcetate |
|---|
| 477 | {mso-style-noshow:yes; |
|---|
| 478 | mso-style-priority:99; |
|---|
| 479 | mso-style-link:"Balloon Text Char"; |
|---|
| 480 | margin:0in; |
|---|
| 481 | margin-bottom:.0001pt; |
|---|
| 482 | mso-pagination:widow-orphan; |
|---|
| 483 | font-size:9.0pt; |
|---|
| 484 | font-family:"Lucida Grande"; |
|---|
| 485 | mso-fareast-font-family:"\FF2D\FF33 \660E\671D"; |
|---|
| 486 | mso-fareast-theme-font:minor-fareast; |
|---|
| 487 | mso-fareast-language:JA;} |
|---|
| 488 | p.MsoListParagraph, li.MsoListParagraph, div.MsoListParagraph |
|---|
| 489 | {mso-style-priority:34; |
|---|
| 490 | mso-style-unhide:no; |
|---|
| 491 | mso-style-qformat:yes; |
|---|
| 492 | margin-top:0in; |
|---|
| 493 | margin-right:0in; |
|---|
| 494 | margin-bottom:0in; |
|---|
| 495 | margin-left:.5in; |
|---|
| 496 | margin-bottom:.0001pt; |
|---|
| 497 | mso-add-space:auto; |
|---|
| 498 | mso-pagination:widow-orphan; |
|---|
| 499 | font-size:12.0pt; |
|---|
| 500 | mso-bidi-font-size:10.0pt; |
|---|
| 501 | font-family:Cambria; |
|---|
| 502 | mso-ascii-font-family:Cambria; |
|---|
| 503 | mso-ascii-theme-font:minor-latin; |
|---|
| 504 | mso-fareast-font-family:"\FF2D\FF33 \660E\671D"; |
|---|
| 505 | mso-fareast-theme-font:minor-fareast; |
|---|
| 506 | mso-hansi-font-family:Cambria; |
|---|
| 507 | mso-hansi-theme-font:minor-latin; |
|---|
| 508 | mso-bidi-font-family:"Times New Roman"; |
|---|
| 509 | mso-bidi-theme-font:minor-bidi; |
|---|
| 510 | mso-fareast-language:JA;} |
|---|
| 511 | p.MsoListParagraphCxSpFirst, li.MsoListParagraphCxSpFirst, div.MsoListParagraphCxSpFirst |
|---|
| 512 | {mso-style-priority:34; |
|---|
| 513 | mso-style-unhide:no; |
|---|
| 514 | mso-style-qformat:yes; |
|---|
| 515 | mso-style-type:export-only; |
|---|
| 516 | margin-top:0in; |
|---|
| 517 | margin-right:0in; |
|---|
| 518 | margin-bottom:0in; |
|---|
| 519 | margin-left:.5in; |
|---|
| 520 | margin-bottom:.0001pt; |
|---|
| 521 | mso-add-space:auto; |
|---|
| 522 | mso-pagination:widow-orphan; |
|---|
| 523 | font-size:12.0pt; |
|---|
| 524 | mso-bidi-font-size:10.0pt; |
|---|
| 525 | font-family:Cambria; |
|---|
| 526 | mso-ascii-font-family:Cambria; |
|---|
| 527 | mso-ascii-theme-font:minor-latin; |
|---|
| 528 | mso-fareast-font-family:"\FF2D\FF33 \660E\671D"; |
|---|
| 529 | mso-fareast-theme-font:minor-fareast; |
|---|
| 530 | mso-hansi-font-family:Cambria; |
|---|
| 531 | mso-hansi-theme-font:minor-latin; |
|---|
| 532 | mso-bidi-font-family:"Times New Roman"; |
|---|
| 533 | mso-bidi-theme-font:minor-bidi; |
|---|
| 534 | mso-fareast-language:JA;} |
|---|
| 535 | p.MsoListParagraphCxSpMiddle, li.MsoListParagraphCxSpMiddle, div.MsoListParagraphCxSpMiddle |
|---|
| 536 | {mso-style-priority:34; |
|---|
| 537 | mso-style-unhide:no; |
|---|
| 538 | mso-style-qformat:yes; |
|---|
| 539 | mso-style-type:export-only; |
|---|
| 540 | margin-top:0in; |
|---|
| 541 | margin-right:0in; |
|---|
| 542 | margin-bottom:0in; |
|---|
| 543 | margin-left:.5in; |
|---|
| 544 | margin-bottom:.0001pt; |
|---|
| 545 | mso-add-space:auto; |
|---|
| 546 | mso-pagination:widow-orphan; |
|---|
| 547 | font-size:12.0pt; |
|---|
| 548 | mso-bidi-font-size:10.0pt; |
|---|
| 549 | font-family:Cambria; |
|---|
| 550 | mso-ascii-font-family:Cambria; |
|---|
| 551 | mso-ascii-theme-font:minor-latin; |
|---|
| 552 | mso-fareast-font-family:"\FF2D\FF33 \660E\671D"; |
|---|
| 553 | mso-fareast-theme-font:minor-fareast; |
|---|
| 554 | mso-hansi-font-family:Cambria; |
|---|
| 555 | mso-hansi-theme-font:minor-latin; |
|---|
| 556 | mso-bidi-font-family:"Times New Roman"; |
|---|
| 557 | mso-bidi-theme-font:minor-bidi; |
|---|
| 558 | mso-fareast-language:JA;} |
|---|
| 559 | p.MsoListParagraphCxSpLast, li.MsoListParagraphCxSpLast, div.MsoListParagraphCxSpLast |
|---|
| 560 | {mso-style-priority:34; |
|---|
| 561 | mso-style-unhide:no; |
|---|
| 562 | mso-style-qformat:yes; |
|---|
| 563 | mso-style-type:export-only; |
|---|
| 564 | margin-top:0in; |
|---|
| 565 | margin-right:0in; |
|---|
| 566 | margin-bottom:0in; |
|---|
| 567 | margin-left:.5in; |
|---|
| 568 | margin-bottom:.0001pt; |
|---|
| 569 | mso-add-space:auto; |
|---|
| 570 | mso-pagination:widow-orphan; |
|---|
| 571 | font-size:12.0pt; |
|---|
| 572 | mso-bidi-font-size:10.0pt; |
|---|
| 573 | font-family:Cambria; |
|---|
| 574 | mso-ascii-font-family:Cambria; |
|---|
| 575 | mso-ascii-theme-font:minor-latin; |
|---|
| 576 | mso-fareast-font-family:"\FF2D\FF33 \660E\671D"; |
|---|
| 577 | mso-fareast-theme-font:minor-fareast; |
|---|
| 578 | mso-hansi-font-family:Cambria; |
|---|
| 579 | mso-hansi-theme-font:minor-latin; |
|---|
| 580 | mso-bidi-font-family:"Times New Roman"; |
|---|
| 581 | mso-bidi-theme-font:minor-bidi; |
|---|
| 582 | mso-fareast-language:JA;} |
|---|
| 583 | span.Heading1Char |
|---|
| 584 | {mso-style-name:"Heading 1 Char"; |
|---|
| 585 | mso-style-priority:9; |
|---|
| 586 | mso-style-unhide:no; |
|---|
| 587 | mso-style-locked:yes; |
|---|
| 588 | mso-style-link:"Heading 1"; |
|---|
| 589 | mso-ansi-font-size:16.0pt; |
|---|
| 590 | mso-bidi-font-size:16.0pt; |
|---|
| 591 | font-family:Calibri; |
|---|
| 592 | mso-ascii-font-family:Calibri; |
|---|
| 593 | mso-ascii-theme-font:major-latin; |
|---|
| 594 | mso-fareast-font-family:"\FF2D\FF33 \30B4\30B7\30C3\30AF"; |
|---|
| 595 | mso-fareast-theme-font:major-fareast; |
|---|
| 596 | mso-hansi-font-family:Calibri; |
|---|
| 597 | mso-hansi-theme-font:major-latin; |
|---|
| 598 | mso-bidi-font-family:"Times New Roman"; |
|---|
| 599 | mso-bidi-theme-font:major-bidi; |
|---|
| 600 | color:#345A8A; |
|---|
| 601 | mso-themecolor:accent1; |
|---|
| 602 | mso-themeshade:181; |
|---|
| 603 | font-weight:bold;} |
|---|
| 604 | span.Heading2Char |
|---|
| 605 | {mso-style-name:"Heading 2 Char"; |
|---|
| 606 | mso-style-priority:9; |
|---|
| 607 | mso-style-unhide:no; |
|---|
| 608 | mso-style-locked:yes; |
|---|
| 609 | mso-style-link:"Heading 2"; |
|---|
| 610 | mso-ansi-font-size:13.0pt; |
|---|
| 611 | mso-bidi-font-size:13.0pt; |
|---|
| 612 | font-family:Calibri; |
|---|
| 613 | mso-ascii-font-family:Calibri; |
|---|
| 614 | mso-ascii-theme-font:major-latin; |
|---|
| 615 | mso-fareast-font-family:"\FF2D\FF33 \30B4\30B7\30C3\30AF"; |
|---|
| 616 | mso-fareast-theme-font:major-fareast; |
|---|
| 617 | mso-hansi-font-family:Calibri; |
|---|
| 618 | mso-hansi-theme-font:major-latin; |
|---|
| 619 | mso-bidi-font-family:"Times New Roman"; |
|---|
| 620 | mso-bidi-theme-font:major-bidi; |
|---|
| 621 | color:#4F81BD; |
|---|
| 622 | mso-themecolor:accent1; |
|---|
| 623 | font-weight:bold;} |
|---|
| 624 | span.BalloonTextChar |
|---|
| 625 | {mso-style-name:"Balloon Text Char"; |
|---|
| 626 | mso-style-noshow:yes; |
|---|
| 627 | mso-style-priority:99; |
|---|
| 628 | mso-style-unhide:no; |
|---|
| 629 | mso-style-locked:yes; |
|---|
| 630 | mso-style-link:"Balloon Text"; |
|---|
| 631 | mso-ansi-font-size:9.0pt; |
|---|
| 632 | mso-bidi-font-size:9.0pt; |
|---|
| 633 | font-family:"Lucida Grande"; |
|---|
| 634 | mso-ascii-font-family:"Lucida Grande"; |
|---|
| 635 | mso-hansi-font-family:"Lucida Grande"; |
|---|
| 636 | mso-bidi-font-family:"Lucida Grande";} |
|---|
| 637 | span.SpellE |
|---|
| 638 | {mso-style-name:""; |
|---|
| 639 | mso-spl-e:yes;} |
|---|
| 640 | span.GramE |
|---|
| 641 | {mso-style-name:""; |
|---|
| 642 | mso-gram-e:yes;} |
|---|
| 643 | .MsoChpDefault |
|---|
| 644 | {mso-style-type:export-only; |
|---|
| 645 | mso-default-props:yes; |
|---|
| 646 | font-size:10.0pt; |
|---|
| 647 | mso-ansi-font-size:10.0pt; |
|---|
| 648 | mso-bidi-font-size:10.0pt; |
|---|
| 649 | font-family:Cambria; |
|---|
| 650 | mso-ascii-font-family:Cambria; |
|---|
| 651 | mso-ascii-theme-font:minor-latin; |
|---|
| 652 | mso-fareast-font-family:"\FF2D\FF33 \660E\671D"; |
|---|
| 653 | mso-fareast-theme-font:minor-fareast; |
|---|
| 654 | mso-hansi-font-family:Cambria; |
|---|
| 655 | mso-hansi-theme-font:minor-latin; |
|---|
| 656 | mso-bidi-font-family:"Times New Roman"; |
|---|
| 657 | mso-bidi-theme-font:minor-bidi; |
|---|
| 658 | mso-fareast-language:JA;} |
|---|
| 659 | @page WordSection1 |
|---|
| 660 | {size:8.5in 11.0in; |
|---|
| 661 | margin:1.0in 1.25in 1.0in 1.25in; |
|---|
| 662 | mso-header-margin:.5in; |
|---|
| 663 | mso-footer-margin:.5in; |
|---|
| 664 | mso-paper-source:0;} |
|---|
| 665 | div.WordSection1 |
|---|
| 666 | {page:WordSection1;} |
|---|
| 667 | /* List Definitions */ |
|---|
| 668 | @list l0 |
|---|
| 669 | {mso-list-id:109671306; |
|---|
| 670 | mso-list-type:hybrid; |
|---|
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|---|
| 991 | {margin-bottom:0in;} |
|---|
| 992 | ul |
|---|
| 993 | {margin-bottom:0in;} |
|---|
| 994 | --> |
|---|
| 995 | </style> |
|---|
| 996 | <!--[if gte mso 10]> |
|---|
| 997 | <style> |
|---|
| 998 | /* Style Definitions */ |
|---|
| 999 | table.MsoNormalTable |
|---|
| 1000 | {mso-style-name:"Table Normal"; |
|---|
| 1001 | mso-tstyle-rowband-size:0; |
|---|
| 1002 | mso-tstyle-colband-size:0; |
|---|
| 1003 | mso-style-noshow:yes; |
|---|
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|---|
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|---|
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| 1014 | mso-hansi-font-family:Cambria; |
|---|
| 1015 | mso-hansi-theme-font:minor-latin; |
|---|
| 1016 | mso-fareast-language:JA;} |
|---|
| 1017 | </style> |
|---|
| 1018 | <![endif]--><!--[if gte mso 9]><xml> |
|---|
| 1019 | <o:shapedefaults v:ext="edit" spidmax="1033"/> |
|---|
| 1020 | </xml><![endif]--><!--[if gte mso 9]><xml> |
|---|
| 1021 | <o:shapelayout v:ext="edit"> |
|---|
| 1022 | <o:idmap v:ext="edit" data="1"/> |
|---|
| 1023 | </o:shapelayout></xml><![endif]--> |
|---|
| 1024 | </head> |
|---|
| 1025 | |
|---|
| 1026 | <body lang=EN-US link=blue vlink=purple style='tab-interval:.5in'> |
|---|
| 1027 | |
|---|
| 1028 | <div class=WordSection1> |
|---|
| 1029 | |
|---|
| 1030 | <h1>Parametric Fitting and Pseudo Variables for Sequential Fits</h1> |
|---|
| 1031 | |
|---|
| 1032 | <p class=MsoNormal><o:p> </o:p></p> |
|---|
| 1033 | |
|---|
| 1034 | <p class=MsoNormal>Once a sequential fit has been performed, any function of |
|---|
| 1035 | the fit parameters from the fit and <i style='mso-bidi-font-style:normal'>their |
|---|
| 1036 | estimated uncertainty</i> (<span class=SpellE>s.u</span>.) can be computed by |
|---|
| 1037 | defining one or more Òpseudo-variablesÓ (Pseudo <span class=SpellE>Vars</span>) |
|---|
| 1038 | Note that the covariance matrix from the fit is used to provide appropriate |
|---|
| 1039 | treatment the correlation in parameters with respect to uncertainty |
|---|
| 1040 | estimation.<span style="mso-spacerun:yes"> </span>In addition, parametric |
|---|
| 1041 | equations in terms of sample parameters such as temperature and pressure, etc. can |
|---|
| 1042 | be fit to either the parameters from the fit or the Pseudo Vars. </p> |
|---|
| 1043 | |
|---|
| 1044 | <p class=MsoNormal><o:p> </o:p></p> |
|---|
| 1045 | |
|---|
| 1046 | <p class=MsoNormal>This tutorial assumes that the steps in the <span |
|---|
| 1047 | style='mso-bidi-font-family:"Times New Roman"'><a href="SequentialTutorial.htm">Sequential |
|---|
| 1048 | refinement of multiple datasets</a> tutorial have already been performed. <o:p></o:p></span></p> |
|---|
| 1049 | |
|---|
| 1050 | <p class=MsoNormal><span style='mso-bidi-font-family:"Times New Roman"'><o:p> </o:p></span></p> |
|---|
| 1051 | |
|---|
| 1052 | <h2>Step 1. Open the previous Sequential Fit</h2> |
|---|
| 1053 | |
|---|
| 1054 | <p class=MsoNormal><o:p> </o:p></p> |
|---|
| 1055 | |
|---|
| 1056 | <p class=MsoListParagraph style='margin-bottom:6.0pt;text-indent:-.25in; |
|---|
| 1057 | mso-list:l6 level1 lfo1'><![if !supportLists]><span style='mso-fareast-font-family: |
|---|
| 1058 | Cambria;mso-fareast-theme-font:minor-latin;mso-bidi-font-family:Cambria; |
|---|
| 1059 | mso-bidi-theme-font:minor-latin'><span style='mso-list:Ignore'>1.<span |
|---|
| 1060 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Start |
|---|
| 1061 | GSAS-II</p> |
|---|
| 1062 | |
|---|
| 1063 | <p class=MsoListParagraph style='margin-bottom:6.0pt;text-indent:-.25in; |
|---|
| 1064 | mso-list:l6 level1 lfo1'><![if !supportLists]><span style='mso-fareast-font-family: |
|---|
| 1065 | Cambria;mso-fareast-theme-font:minor-latin;mso-bidi-font-family:Cambria; |
|---|
| 1066 | mso-bidi-theme-font:minor-latin'><span style='mso-list:Ignore'>2.<span |
|---|
| 1067 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b |
|---|
| 1068 | style='mso-bidi-font-weight:normal'>Click on the File/Open Project</b> menu |
|---|
| 1069 | item to load file named <span class=SpellE><span style='font-family:Courier'>SeqTut.gpx</span></span>. |
|---|
| 1070 | </p> |
|---|
| 1071 | |
|---|
| 1072 | <p class=MsoListParagraph style='margin-bottom:6.0pt;text-indent:-.25in; |
|---|
| 1073 | mso-list:l6 level1 lfo1'><![if !supportLists]><span style='mso-fareast-font-family: |
|---|
| 1074 | Cambria;mso-fareast-theme-font:minor-latin;mso-bidi-font-family:Cambria; |
|---|
| 1075 | mso-bidi-theme-font:minor-latin'><span style='mso-list:Ignore'>3.<span |
|---|
| 1076 | style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b |
|---|
| 1077 | style='mso-bidi-font-weight:normal'>Click on the Sequential results </b>item in |
|---|
| 1078 | the data tree. The sequential refinement results data table is displayed, as |
|---|
| 1079 | below. </p> |
|---|
| 1080 | |
|---|
| 1081 | <p class=MsoListParagraph style='margin-bottom:6.0pt'><span style='mso-fareast-language: |
|---|
| 1082 | EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype id="_x0000_t75" |
|---|
| 1083 | coordsize="21600,21600" o:spt="75" o:preferrelative="t" path="m@4@5l@4@11@9@11@9@5xe" |
|---|
| 1084 | filled="f" stroked="f"> |
|---|
| 1085 | <v:stroke joinstyle="miter"/> |
|---|
| 1086 | <v:formulas> |
|---|
| 1087 | <v:f eqn="if lineDrawn pixelLineWidth 0"/> |
|---|
| 1088 | <v:f eqn="sum @0 1 0"/> |
|---|
| 1089 | <v:f eqn="sum 0 0 @1"/> |
|---|
| 1090 | <v:f eqn="prod @2 1 2"/> |
|---|
| 1091 | <v:f eqn="prod @3 21600 pixelWidth"/> |
|---|
| 1092 | <v:f eqn="prod @3 21600 pixelHeight"/> |
|---|
| 1093 | <v:f eqn="sum @0 0 1"/> |
|---|
| 1094 | <v:f eqn="prod @6 1 2"/> |
|---|
| 1095 | <v:f eqn="prod @7 21600 pixelWidth"/> |
|---|
| 1096 | <v:f eqn="sum @8 21600 0"/> |
|---|
| 1097 | <v:f eqn="prod @7 21600 pixelHeight"/> |
|---|
| 1098 | <v:f eqn="sum @10 21600 0"/> |
|---|
| 1099 | </v:formulas> |
|---|
| 1100 | <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/> |
|---|
| 1101 | <o:lock v:ext="edit" aspectratio="t"/> |
|---|
| 1102 | </v:shapetype><v:shape id="Picture_x0020_1" o:spid="_x0000_i1053" type="#_x0000_t75" |
|---|
| 1103 | style='width:358pt;height:181pt;visibility:visible;mso-wrap-style:square'> |
|---|
| 1104 | <v:imagedata src="ParametricFitting_files/image001.png" o:title="" croptop="2940f" |
|---|
| 1105 | cropbottom="7530f" cropleft="2593f" cropright="2770f"/> |
|---|
| 1106 | </v:shape><![endif]--><![if !vml]><img border=0 width=360 height=183 |
|---|
| 1107 | src="ParametricFitting_files/image002.png" v:shapes="Picture_x0020_1"><![endif]></span></p> |
|---|
| 1108 | |
|---|
| 1109 | <h2>Step 2. Create a Pseudo <span class=SpellE>Var</span></h2> |
|---|
| 1110 | |
|---|
| 1111 | <p class=MsoNormal>Pseudo <span class=SpellE>Vars</span> allow computation of |
|---|
| 1112 | an arbitrarily defined function of combinations of the variables that are |
|---|
| 1113 | displayed in the sequential refinement table. Any valid Python language |
|---|
| 1114 | expression can be used to define this. While one can plot <i style='mso-bidi-font-style: |
|---|
| 1115 | normal'>a</i>, <i style='mso-bidi-font-style:normal'>b</i> and <i |
|---|
| 1116 | style='mso-bidi-font-style:normal'>c</i> axis lengths by clicking on the appropriate |
|---|
| 1117 | column of the table, to compare them one might want to scale them. Alternately, |
|---|
| 1118 | as will be done here, we will plot the ratio of <i style='mso-bidi-font-style: |
|---|
| 1119 | normal'>b</i> and <i style='mso-bidi-font-style:normal'>c</i>.</p> |
|---|
| 1120 | |
|---|
| 1121 | <p class=MsoNormal><o:p> </o:p></p> |
|---|
| 1122 | |
|---|
| 1123 | <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span |
|---|
| 1124 | style='mso-fareast-font-family:Cambria;mso-fareast-theme-font:minor-latin; |
|---|
| 1125 | mso-bidi-font-family:Cambria;mso-bidi-theme-font:minor-latin'><span |
|---|
| 1126 | style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'> |
|---|
| 1127 | </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Click on |
|---|
| 1128 | the Pseudo <span class=SpellE>Vars</span>/Add</b> menu item to create a new |
|---|
| 1129 | Pseudo Var.</p> |
|---|
| 1130 | |
|---|
| 1131 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 1132 | |
|---|
| 1133 | <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; |
|---|
| 1134 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_2" o:spid="_x0000_i1052" |
|---|
| 1135 | type="#_x0000_t75" style='width:159pt;height:46pt;visibility:visible; |
|---|
| 1136 | mso-wrap-style:square'> |
|---|
| 1137 | <v:imagedata src="ParametricFitting_files/image003.png" o:title=""/> |
|---|
| 1138 | </v:shape><![endif]--><![if !vml]><img border=0 width=161 height=48 |
|---|
| 1139 | src="ParametricFitting_files/image004.png" v:shapes="Picture_x0020_2"><![endif]></span></p> |
|---|
| 1140 | |
|---|
| 1141 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 1142 | |
|---|
| 1143 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span |
|---|
| 1144 | style='mso-fareast-font-family:Cambria;mso-fareast-theme-font:minor-latin; |
|---|
| 1145 | mso-bidi-font-family:Cambria;mso-bidi-theme-font:minor-latin'><span |
|---|
| 1146 | style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'> |
|---|
| 1147 | </span></span></span><![endif]>A window opens to define a formula</p> |
|---|
| 1148 | |
|---|
| 1149 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 1150 | |
|---|
| 1151 | <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; |
|---|
| 1152 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_3" o:spid="_x0000_i1051" |
|---|
| 1153 | type="#_x0000_t75" style='width:310pt;height:152pt;visibility:visible; |
|---|
| 1154 | mso-wrap-style:square'> |
|---|
| 1155 | <v:imagedata src="ParametricFitting_files/image005.png" o:title="" croptop="4214f" |
|---|
| 1156 | cropbottom="8982f" cropleft="3852f" cropright="3654f"/> |
|---|
| 1157 | </v:shape><![endif]--><![if !vml]><img border=0 width=312 height=154 |
|---|
| 1158 | src="ParametricFitting_files/image006.png" v:shapes="Picture_x0020_3"><![endif]></span></p> |
|---|
| 1159 | |
|---|
| 1160 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 1161 | |
|---|
| 1162 | <p class=MsoListParagraphCxSpMiddle><!--[if gte vml 1]><v:shape id="Picture_x0020_4" |
|---|
| 1163 | o:spid="_x0000_s1032" type="#_x0000_t75" style='position:absolute;left:0; |
|---|
| 1164 | text-align:left;margin-left:178.3pt;margin-top:846.2pt;width:229.5pt;height:86.5pt; |
|---|
| 1165 | z-index:251658240;visibility:visible;mso-wrap-style:square; |
|---|
| 1166 | mso-wrap-distance-left:9pt;mso-wrap-distance-top:0;mso-wrap-distance-right:9pt; |
|---|
| 1167 | mso-wrap-distance-bottom:0;mso-position-horizontal:right; |
|---|
| 1168 | mso-position-horizontal-relative:margin;mso-position-vertical:absolute; |
|---|
| 1169 | mso-position-vertical-relative:margin'> |
|---|
| 1170 | <v:imagedata src="ParametricFitting_files/image007.png" o:title=""/> |
|---|
| 1171 | <w:wrap type="square" anchorx="margin" anchory="margin"/> |
|---|
| 1172 | </v:shape><![endif]--><![if !vml]><img width=232 height=89 |
|---|
| 1173 | src="ParametricFitting_files/image008.png" align=right hspace=9 v:shapes="Picture_x0020_4"><![endif]>In |
|---|
| 1174 | this window, <b style='mso-bidi-font-weight:normal'>type a Python expression, Òb/cÓ,</b> |
|---|
| 1175 | but note that the variables <b style='mso-bidi-font-weight:normal'>c</b> and <b |
|---|
| 1176 | style='mso-bidi-font-weight:normal'>b</b> here are arbitrary labels. After |
|---|
| 1177 | entering the formula, <b style='mso-bidi-font-weight:normal'>press the Validate |
|---|
| 1178 | button</b> or wait a few seconds and the validation will be tested |
|---|
| 1179 | automatically. Note that if you pause too long, while typing, an error message |
|---|
| 1180 | may be displayed as the incomplete formula is found to be invalid. If so, make |
|---|
| 1181 | corrections or keep typing until the entire expression is entered. <span |
|---|
| 1182 | style="mso-spacerun:yes"> </span>The error message will sometimes show |
|---|
| 1183 | where error is encountered, though not in this case. </p> |
|---|
| 1184 | |
|---|
| 1185 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 1186 | |
|---|
| 1187 | <p class=MsoListParagraphCxSpMiddle>When the expression is complete, a new |
|---|
| 1188 | table appears where the arbitrary <b style='mso-bidi-font-weight:normal'>c</b> |
|---|
| 1189 | and <b style='mso-bidi-font-weight:normal'>b</b> labels will be assigned.</p> |
|---|
| 1190 | |
|---|
| 1191 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 1192 | |
|---|
| 1193 | <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; |
|---|
| 1194 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_5" o:spid="_x0000_i1050" |
|---|
| 1195 | type="#_x0000_t75" style='width:310pt;height:152pt;visibility:visible; |
|---|
| 1196 | mso-wrap-style:square'> |
|---|
| 1197 | <v:imagedata src="ParametricFitting_files/image009.png" o:title="" croptop="4435f" |
|---|
| 1198 | cropbottom="8537f" cropleft="3852f" cropright="3650f"/> |
|---|
| 1199 | </v:shape><![endif]--><![if !vml]><img border=0 width=312 height=154 |
|---|
| 1200 | src="ParametricFitting_files/image010.png" v:shapes="Picture_x0020_5"><![endif]></span></p> |
|---|
| 1201 | |
|---|
| 1202 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 1203 | |
|---|
| 1204 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span |
|---|
| 1205 | style='mso-fareast-font-family:Cambria;mso-fareast-theme-font:minor-latin; |
|---|
| 1206 | mso-bidi-font-family:Cambria;mso-bidi-theme-font:minor-latin'><span |
|---|
| 1207 | style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'> |
|---|
| 1208 | </span></span></span><![endif]><!--[if gte vml 1]><v:shape id="Picture_x0020_6" |
|---|
| 1209 | o:spid="_x0000_s1031" type="#_x0000_t75" style='position:absolute;left:0; |
|---|
| 1210 | text-align:left;margin-left:37.3pt;margin-top:1143.2pt;width:88.5pt;height:65.5pt; |
|---|
| 1211 | z-index:251659264;visibility:visible;mso-wrap-style:square; |
|---|
| 1212 | mso-wrap-distance-left:9pt;mso-wrap-distance-top:0;mso-wrap-distance-right:9pt; |
|---|
| 1213 | mso-wrap-distance-bottom:0;mso-position-horizontal:right; |
|---|
| 1214 | mso-position-horizontal-relative:margin;mso-position-vertical:absolute; |
|---|
| 1215 | mso-position-vertical-relative:margin'> |
|---|
| 1216 | <v:imagedata src="ParametricFitting_files/image011.png" o:title=""/> |
|---|
| 1217 | <w:wrap type="square" anchorx="margin" anchory="margin"/> |
|---|
| 1218 | </v:shape><![endif]--><![if !vml]><img width=91 height=68 |
|---|
| 1219 | src="ParametricFitting_files/image012.png" align=right hspace=9 v:shapes="Picture_x0020_6"><![endif]>Assign |
|---|
| 1220 | the label for the numerator by <b style='mso-bidi-font-weight:normal'>clicking |
|---|
| 1221 | on the menu button next to label b</b>; this will bring up a list of variable |
|---|
| 1222 | types, from this <b style='mso-bidi-font-weight:normal'>select Phase</b> to |
|---|
| 1223 | bring up a list of phase variables, from that list <b style='mso-bidi-font-weight: |
|---|
| 1224 | normal'>select variable </b><b style='mso-bidi-font-weight:normal'><span |
|---|
| 1225 | style='font-family:Courier'>0<span class=GramE>::</span>b</span>,</b> which is |
|---|
| 1226 | the <i style='mso-bidi-font-style:normal'>b</i> lattice parameter for phase 0 |
|---|
| 1227 | (CuCr<sub>2</sub>O<sub>4</sub>). Repeat this process to select <b |
|---|
| 1228 | style='mso-bidi-font-weight:normal'>assign to label c variable </b><b |
|---|
| 1229 | style='mso-bidi-font-weight:normal'><span style='font-family:Courier'>0<span |
|---|
| 1230 | class=GramE>::</span>b</span></b>.</p> |
|---|
| 1231 | |
|---|
| 1232 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 1233 | |
|---|
| 1234 | <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; |
|---|
| 1235 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_8" o:spid="_x0000_i1049" |
|---|
| 1236 | type="#_x0000_t75" style='width:316pt;height:129pt;visibility:visible; |
|---|
| 1237 | mso-wrap-style:square'> |
|---|
| 1238 | <v:imagedata src="ParametricFitting_files/image013.png" o:title="" croptop="4597f" |
|---|
| 1239 | cropbottom="9873f" cropleft="3348f" cropright="3506f"/> |
|---|
| 1240 | </v:shape><![endif]--><![if !vml]><img border=0 width=318 height=131 |
|---|
| 1241 | src="ParametricFitting_files/image014.png" v:shapes="Picture_x0020_8"><![endif]></span></p> |
|---|
| 1242 | |
|---|
| 1243 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 1244 | |
|---|
| 1245 | <p class=MsoListParagraphCxSpMiddle>As each variable is set, the window shows |
|---|
| 1246 | the value for each variable from the first refinement and when the expression |
|---|
| 1247 | can be evaluated, the value for the expression, evaluated for that first |
|---|
| 1248 | refinement. Only when the expression can be evaluated can the OK button be |
|---|
| 1249 | pressed. </p> |
|---|
| 1250 | |
|---|
| 1251 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 1252 | |
|---|
| 1253 | <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; |
|---|
| 1254 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_9" o:spid="_x0000_i1048" |
|---|
| 1255 | type="#_x0000_t75" style='width:314pt;height:154pt;visibility:visible; |
|---|
| 1256 | mso-wrap-style:square'> |
|---|
| 1257 | <v:imagedata src="ParametricFitting_files/image015.png" o:title="" croptop="3770f" |
|---|
| 1258 | cropbottom="8549f" cropleft="3371f" cropright="3424f"/> |
|---|
| 1259 | </v:shape><![endif]--><![if !vml]><img border=0 width=316 height=156 |
|---|
| 1260 | src="ParametricFitting_files/image016.png" v:shapes="Picture_x0020_9"><![endif]></span></p> |
|---|
| 1261 | |
|---|
| 1262 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 1263 | |
|---|
| 1264 | <p class=MsoListParagraphCxSpMiddle><b style='mso-bidi-font-weight:normal'>Press |
|---|
| 1265 | OK</b> to close the window and add the Pseudo Var. Note that a new column |
|---|
| 1266 | appears at the end of the sequential refinement data table. </p> |
|---|
| 1267 | |
|---|
| 1268 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 1269 | |
|---|
| 1270 | <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; |
|---|
| 1271 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_10" o:spid="_x0000_i1047" |
|---|
| 1272 | type="#_x0000_t75" style='width:354pt;height:181pt;visibility:visible; |
|---|
| 1273 | mso-wrap-style:square'> |
|---|
| 1274 | <v:imagedata src="ParametricFitting_files/image017.png" o:title="" croptop="2743f" |
|---|
| 1275 | cropbottom="7533f" cropleft="2917f" cropright="3097f"/> |
|---|
| 1276 | </v:shape><![endif]--><![if !vml]><img border=0 width=356 height=183 |
|---|
| 1277 | src="ParametricFitting_files/image018.png" v:shapes="Picture_x0020_10"><![endif]></span></p> |
|---|
| 1278 | |
|---|
| 1279 | <p class=MsoListParagraphCxSpMiddle><!--[if gte vml 1]><v:shape id="Picture_x0020_11" |
|---|
| 1280 | o:spid="_x0000_s1030" type="#_x0000_t75" style='position:absolute;left:0; |
|---|
| 1281 | text-align:left;margin-left:42.3pt;margin-top:666.2pt;width:93.5pt;height:39pt; |
|---|
| 1282 | z-index:251660288;visibility:visible;mso-wrap-style:square; |
|---|
| 1283 | mso-wrap-distance-left:9pt;mso-wrap-distance-top:0;mso-wrap-distance-right:9pt; |
|---|
| 1284 | mso-wrap-distance-bottom:0;mso-position-horizontal:right; |
|---|
| 1285 | mso-position-horizontal-relative:margin;mso-position-vertical:absolute; |
|---|
| 1286 | mso-position-vertical-relative:margin'> |
|---|
| 1287 | <v:imagedata src="ParametricFitting_files/image019.png" o:title=""/> |
|---|
| 1288 | <w:wrap type="square" anchorx="margin" anchory="margin"/> |
|---|
| 1289 | </v:shape><![endif]--><![if !vml]><img width=96 height=41 |
|---|
| 1290 | src="ParametricFitting_files/image020.png" align=right hspace=9 v:shapes="Picture_x0020_11"><![endif]>Also |
|---|
| 1291 | note that positioning the mouse above any cell in the table and waiting for a |
|---|
| 1292 | few <span class=GramE>seconds</span> causes the <span class=SpellE>s.u</span>. <span |
|---|
| 1293 | class=GramE>to</span> be shown as a tooltip. </p> |
|---|
| 1294 | |
|---|
| 1295 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 1296 | |
|---|
| 1297 | <p class=MsoListParagraphCxSpMiddle><b style='mso-bidi-font-weight:normal'>Double |
|---|
| 1298 | clicking on the column</b> will cause the pseudo <span class=SpellE>var</span> to |
|---|
| 1299 | be plotted:</p> |
|---|
| 1300 | |
|---|
| 1301 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 1302 | |
|---|
| 1303 | <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; |
|---|
| 1304 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_12" o:spid="_x0000_i1046" |
|---|
| 1305 | type="#_x0000_t75" style='width:352pt;height:303pt;visibility:visible; |
|---|
| 1306 | mso-wrap-style:square'> |
|---|
| 1307 | <v:imagedata src="ParametricFitting_files/image021.png" o:title="" croptop="2107f" |
|---|
| 1308 | cropbottom="4939f" cropleft="3133f" cropright="3309f"/> |
|---|
| 1309 | </v:shape><![endif]--><![if !vml]><img border=0 width=354 height=305 |
|---|
| 1310 | src="ParametricFitting_files/image022.png" v:shapes="Picture_x0020_12"><![endif]></span></p> |
|---|
| 1311 | |
|---|
| 1312 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 1313 | |
|---|
| 1314 | <p class=MsoListParagraphCxSpMiddle><b style='mso-bidi-font-weight:normal'>Press |
|---|
| 1315 | the ÒsÓ key</b> inside the plot to <b style='mso-bidi-font-weight:normal'>select |
|---|
| 1316 | Temperature</b> as the x-axis. </p> |
|---|
| 1317 | |
|---|
| 1318 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 1319 | |
|---|
| 1320 | <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; |
|---|
| 1321 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_13" o:spid="_x0000_i1045" |
|---|
| 1322 | type="#_x0000_t75" style='width:163pt;height:156pt;visibility:visible; |
|---|
| 1323 | mso-wrap-style:square'> |
|---|
| 1324 | <v:imagedata src="ParametricFitting_files/image023.png" o:title="" croptop="4105f" |
|---|
| 1325 | cropbottom="8920f" cropleft="6109f" cropright="5911f"/> |
|---|
| 1326 | </v:shape><![endif]--><![if !vml]><img border=0 width=165 height=158 |
|---|
| 1327 | src="ParametricFitting_files/image024.png" v:shapes="Picture_x0020_13"><![endif]></span></p> |
|---|
| 1328 | |
|---|
| 1329 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 1330 | |
|---|
| 1331 | <p class=MsoListParagraphCxSpMiddle>The plot will then appear as below:</p> |
|---|
| 1332 | |
|---|
| 1333 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 1334 | |
|---|
| 1335 | <p class=MsoListParagraphCxSpLast><span style='mso-fareast-language:EN-US; |
|---|
| 1336 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_14" o:spid="_x0000_i1044" |
|---|
| 1337 | type="#_x0000_t75" style='width:353pt;height:304pt;visibility:visible; |
|---|
| 1338 | mso-wrap-style:square'> |
|---|
| 1339 | <v:imagedata src="ParametricFitting_files/image025.png" o:title="" croptop="1859f" |
|---|
| 1340 | cropbottom="5066f" cropleft="3024f" cropright="3203f"/> |
|---|
| 1341 | </v:shape><![endif]--><![if !vml]><img border=0 width=355 height=306 |
|---|
| 1342 | src="ParametricFitting_files/image026.png" v:shapes="Picture_x0020_14"><![endif]></span></p> |
|---|
| 1343 | |
|---|
| 1344 | <h2>Step 3: Fitting a simple parametric equation to the unit cell volume</h2> |
|---|
| 1345 | |
|---|
| 1346 | <p class=MsoNormal>In the next few steps we will fit increasingly sophisticated |
|---|
| 1347 | equations of state to different parameters. As a simple example, we can <b |
|---|
| 1348 | style='mso-bidi-font-weight:normal'>double-click on </b><b style='mso-bidi-font-weight: |
|---|
| 1349 | normal'><span style='font-family:Courier'>0<span class=GramE>::</span><span |
|---|
| 1350 | class=SpellE>Vol</span></span></b>, to plot the unit volume for the first phase |
|---|
| 1351 | vs. T, and fit this to a straight line. <span |
|---|
| 1352 | style="mso-spacerun:yes"> </span></p> |
|---|
| 1353 | |
|---|
| 1354 | <p class=MsoNormal><o:p> </o:p></p> |
|---|
| 1355 | |
|---|
| 1356 | <p class=MsoListParagraphCxSpFirst><span style='mso-fareast-language:EN-US; |
|---|
| 1357 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_15" o:spid="_x0000_i1043" |
|---|
| 1358 | type="#_x0000_t75" style='width:356pt;height:305pt;visibility:visible; |
|---|
| 1359 | mso-wrap-style:square'> |
|---|
| 1360 | <v:imagedata src="ParametricFitting_files/image027.png" o:title="" croptop="2107f" |
|---|
| 1361 | cropbottom="4567f" cropleft="3024f" cropright="2769f"/> |
|---|
| 1362 | </v:shape><![endif]--><![if !vml]><img border=0 width=358 height=307 |
|---|
| 1363 | src="ParametricFitting_files/image028.png" v:shapes="Picture_x0020_15"><![endif]></span></p> |
|---|
| 1364 | |
|---|
| 1365 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span |
|---|
| 1366 | style='mso-fareast-font-family:Cambria;mso-fareast-theme-font:minor-latin; |
|---|
| 1367 | mso-bidi-font-family:Cambria;mso-bidi-theme-font:minor-latin'><span |
|---|
| 1368 | style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'> |
|---|
| 1369 | </span></span></span><![endif]><!--[if gte vml 1]><v:shape id="Picture_x0020_16" |
|---|
| 1370 | o:spid="_x0000_s1029" type="#_x0000_t75" style='position:absolute;left:0; |
|---|
| 1371 | text-align:left;margin-left:21.8pt;margin-top:891.2pt;width:73pt;height:53pt; |
|---|
| 1372 | z-index:251661312;visibility:visible;mso-wrap-style:square; |
|---|
| 1373 | mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:9pt; |
|---|
| 1374 | mso-wrap-distance-top:0;mso-wrap-distance-right:9pt; |
|---|
| 1375 | mso-wrap-distance-bottom:0;mso-position-horizontal:right; |
|---|
| 1376 | mso-position-horizontal-relative:margin;mso-position-vertical:absolute; |
|---|
| 1377 | mso-position-vertical-relative:margin;mso-width-percent:0; |
|---|
| 1378 | mso-height-percent:0;mso-width-relative:margin;mso-height-relative:margin'> |
|---|
| 1379 | <v:imagedata src="ParametricFitting_files/image029.png" o:title=""/> |
|---|
| 1380 | <w:wrap type="square" anchorx="margin" anchory="margin"/> |
|---|
| 1381 | </v:shape><![endif]--><![if !vml]><img width=75 height=55 |
|---|
| 1382 | src="ParametricFitting_files/image030.png" align=right hspace=9 v:shapes="Picture_x0020_16"><![endif]><b |
|---|
| 1383 | style='mso-bidi-font-weight:normal'>Click on the Parametric Fit/Add</b> <b |
|---|
| 1384 | style='mso-bidi-font-weight:normal'>equation</b> menu item, which opens a |
|---|
| 1385 | window similar to what was used before to create a Pseudo <span class=SpellE>var</span>, |
|---|
| 1386 | except that here an equation is defined. <span |
|---|
| 1387 | style="mso-spacerun:yes"> </span></p> |
|---|
| 1388 | |
|---|
| 1389 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 1390 | |
|---|
| 1391 | <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; |
|---|
| 1392 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_17" o:spid="_x0000_i1042" |
|---|
| 1393 | type="#_x0000_t75" style='width:311pt;height:152pt;visibility:visible; |
|---|
| 1394 | mso-wrap-style:square'> |
|---|
| 1395 | <v:imagedata src="ParametricFitting_files/image031.png" o:title="" croptop="4213f" |
|---|
| 1396 | cropbottom="8982f" cropleft="3490f" cropright="3653f"/> |
|---|
| 1397 | </v:shape><![endif]--><![if !vml]><img border=0 width=313 height=154 |
|---|
| 1398 | src="ParametricFitting_files/image032.png" v:shapes="Picture_x0020_17"><![endif]></span></p> |
|---|
| 1399 | |
|---|
| 1400 | <p class=MsoListParagraphCxSpLast><o:p> </o:p></p> |
|---|
| 1401 | |
|---|
| 1402 | <p class=MsoNormal>We will want to fit the unit cell volume to an equation of |
|---|
| 1403 | form <i style='mso-bidi-font-style:normal'>y = <span class=SpellE>mx+b</span></i>, |
|---|
| 1404 | where y will be the volume and x temperature and m and b will be best fit. </p> |
|---|
| 1405 | |
|---|
| 1406 | <p class=MsoNormal><b style='mso-bidi-font-weight:normal'><o:p> </o:p></b></p> |
|---|
| 1407 | |
|---|
| 1408 | <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><b |
|---|
| 1409 | style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:Cambria; |
|---|
| 1410 | mso-fareast-theme-font:minor-latin;mso-bidi-font-family:Cambria;mso-bidi-theme-font: |
|---|
| 1411 | minor-latin'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'> |
|---|
| 1412 | </span></span></span></b><![endif]><b style='mso-bidi-font-weight:normal'>Click |
|---|
| 1413 | the menu button</b> to select a dependent variable for ÒyÓ. From the phase list, |
|---|
| 1414 | select the unit cell volume for the CuCr<sub>2</sub>O<sub>4</sub> phase, <b |
|---|
| 1415 | style='mso-bidi-font-weight:normal'>click on </b><b style='mso-bidi-font-weight: |
|---|
| 1416 | normal'><span style='font-family:Courier'>0<span class=GramE>::</span><span |
|---|
| 1417 | class=SpellE>Vol</span></span></b> and then <b style='mso-bidi-font-weight: |
|---|
| 1418 | normal'>press OK.<o:p></o:p></b></p> |
|---|
| 1419 | |
|---|
| 1420 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 1421 | |
|---|
| 1422 | <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; |
|---|
| 1423 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_19" o:spid="_x0000_i1041" |
|---|
| 1424 | type="#_x0000_t75" style='width:314pt;height:132pt;visibility:visible; |
|---|
| 1425 | mso-wrap-style:square'> |
|---|
| 1426 | <v:imagedata src="ParametricFitting_files/image033.png" o:title="" croptop="3830f" |
|---|
| 1427 | cropbottom="9359f" cropleft="3705f" cropright="3502f"/> |
|---|
| 1428 | </v:shape><![endif]--><![if !vml]><img border=0 width=316 height=134 |
|---|
| 1429 | src="ParametricFitting_files/image034.png" v:shapes="Picture_x0020_19"><![endif]></span></p> |
|---|
| 1430 | |
|---|
| 1431 | <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; |
|---|
| 1432 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_20" o:spid="_x0000_i1040" |
|---|
| 1433 | type="#_x0000_t75" style='width:311pt;height:155pt;visibility:visible; |
|---|
| 1434 | mso-wrap-style:square'> |
|---|
| 1435 | <v:imagedata src="ParametricFitting_files/image035.png" o:title="" croptop="3548f" |
|---|
| 1436 | cropbottom="8549f" cropleft="3611f" cropright="3665f"/> |
|---|
| 1437 | </v:shape><![endif]--><![if !vml]><img border=0 width=313 height=157 |
|---|
| 1438 | src="ParametricFitting_files/image036.png" v:shapes="Picture_x0020_20"><![endif]></span></p> |
|---|
| 1439 | |
|---|
| 1440 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 1441 | |
|---|
| 1442 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span |
|---|
| 1443 | style='mso-fareast-font-family:Cambria;mso-fareast-theme-font:minor-latin; |
|---|
| 1444 | mso-bidi-font-family:Cambria;mso-bidi-theme-font:minor-latin'><span |
|---|
| 1445 | style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'> |
|---|
| 1446 | </span></span></span><![endif]>Now we <b style='mso-bidi-font-weight:normal'>enter |
|---|
| 1447 | the equation</b> using Python syntax, which is simply Ò<b style='mso-bidi-font-weight: |
|---|
| 1448 | normal'><span style='font-family:Courier'>m*x + b</span></b>Ó, note that the |
|---|
| 1449 | use of spaces and the choice of labels is arbitrary. If one were to accidentally |
|---|
| 1450 | leave out the Ò<span style='font-family:Courier'>*</span>Ó and typed Ò<span |
|---|
| 1451 | style='font-family:Courier'>mx</span>Ó then that would be considered a label, |
|---|
| 1452 | if Ò<span style='font-family:Courier'>m x</span>Ó were typed, an error message |
|---|
| 1453 | would be displayed. </p> |
|---|
| 1454 | |
|---|
| 1455 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 1456 | |
|---|
| 1457 | <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; |
|---|
| 1458 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_21" o:spid="_x0000_i1039" |
|---|
| 1459 | type="#_x0000_t75" style='width:316pt;height:155pt;visibility:visible; |
|---|
| 1460 | mso-wrap-style:square'> |
|---|
| 1461 | <v:imagedata src="ParametricFitting_files/image037.png" o:title="" croptop="3326f" |
|---|
| 1462 | cropbottom="8766f" cropleft="3010f" cropright="3419f"/> |
|---|
| 1463 | </v:shape><![endif]--><![if !vml]><img border=0 width=318 height=157 |
|---|
| 1464 | src="ParametricFitting_files/image038.png" v:shapes="Picture_x0020_21"><![endif]></span></p> |
|---|
| 1465 | |
|---|
| 1466 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 1467 | |
|---|
| 1468 | <p class=MsoListParagraphCxSpMiddle>Then press Validate or wait a few seconds |
|---|
| 1469 | and a window changes, as above, allowing assignment of the three new labels (m, |
|---|
| 1470 | x, and b). </p> |
|---|
| 1471 | |
|---|
| 1472 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 1473 | |
|---|
| 1474 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span |
|---|
| 1475 | style='mso-fareast-font-family:Cambria;mso-fareast-theme-font:minor-latin; |
|---|
| 1476 | mso-bidi-font-family:Cambria;mso-bidi-theme-font:minor-latin'><span |
|---|
| 1477 | style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'> |
|---|
| 1478 | </span></span></span><![endif]><!--[if gte vml 1]><v:shape id="Picture_x0020_22" |
|---|
| 1479 | o:spid="_x0000_s1028" type="#_x0000_t75" style='position:absolute;left:0; |
|---|
| 1480 | text-align:left;margin-left:43.8pt;margin-top:603.2pt;width:95pt;height:35pt; |
|---|
| 1481 | z-index:251662336;visibility:visible;mso-wrap-style:square; |
|---|
| 1482 | mso-wrap-distance-left:9pt;mso-wrap-distance-top:0;mso-wrap-distance-right:9pt; |
|---|
| 1483 | mso-wrap-distance-bottom:0;mso-position-horizontal:right; |
|---|
| 1484 | mso-position-horizontal-relative:margin;mso-position-vertical:absolute; |
|---|
| 1485 | mso-position-vertical-relative:margin'> |
|---|
| 1486 | <v:imagedata src="ParametricFitting_files/image039.png" o:title=""/> |
|---|
| 1487 | <w:wrap type="square" anchorx="margin" anchory="margin"/> |
|---|
| 1488 | </v:shape><![endif]--><![if !vml]><img width=97 height=37 |
|---|
| 1489 | src="ParametricFitting_files/image040.png" align=right hspace=9 v:shapes="Picture_x0020_22"><![endif]>Assign |
|---|
| 1490 | b and m as refinable parameters: <b style='mso-bidi-font-weight:normal'>Click |
|---|
| 1491 | on the menu button</b> next to b and <b style='mso-bidi-font-weight:normal'>select |
|---|
| 1492 | Free</b>. Then <b style='mso-bidi-font-weight:normal'>repeat this for m</b>. </p> |
|---|
| 1493 | |
|---|
| 1494 | <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; |
|---|
| 1495 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_23" o:spid="_x0000_i1038" |
|---|
| 1496 | type="#_x0000_t75" style='width:314pt;height:153pt;visibility:visible; |
|---|
| 1497 | mso-wrap-style:square'> |
|---|
| 1498 | <v:imagedata src="ParametricFitting_files/image041.png" o:title="" croptop="3992f" |
|---|
| 1499 | cropbottom="8541f" cropleft="3250f" cropright="3415f"/> |
|---|
| 1500 | </v:shape><![endif]--><![if !vml]><img border=0 width=316 height=155 |
|---|
| 1501 | src="ParametricFitting_files/image042.png" v:shapes="Picture_x0020_23"><![endif]></span></p> |
|---|
| 1502 | |
|---|
| 1503 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 1504 | |
|---|
| 1505 | <p class=MsoListParagraphCxSpMiddle>It is not necessary to change the default |
|---|
| 1506 | variable names, the initial values, or the refine flag. </p> |
|---|
| 1507 | |
|---|
| 1508 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 1509 | |
|---|
| 1510 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span |
|---|
| 1511 | style='mso-fareast-font-family:Cambria;mso-fareast-theme-font:minor-latin; |
|---|
| 1512 | mso-bidi-font-family:Cambria;mso-bidi-theme-font:minor-latin'><span |
|---|
| 1513 | style='mso-list:Ignore'>5.<span style='font:7.0pt "Times New Roman"'> |
|---|
| 1514 | </span></span></span><![endif]><!--[if gte vml 1]><v:shape id="Picture_x0020_24" |
|---|
| 1515 | o:spid="_x0000_s1027" type="#_x0000_t75" style='position:absolute;left:0; |
|---|
| 1516 | text-align:left;margin-left:24.3pt;margin-top:837.2pt;width:75.5pt;height:26pt; |
|---|
| 1517 | z-index:251663360;visibility:visible;mso-wrap-style:square; |
|---|
| 1518 | mso-wrap-distance-left:9pt;mso-wrap-distance-top:0;mso-wrap-distance-right:9pt; |
|---|
| 1519 | mso-wrap-distance-bottom:0;mso-position-horizontal:right; |
|---|
| 1520 | mso-position-horizontal-relative:margin;mso-position-vertical:absolute; |
|---|
| 1521 | mso-position-vertical-relative:margin'> |
|---|
| 1522 | <v:imagedata src="ParametricFitting_files/image043.png" o:title=""/> |
|---|
| 1523 | <w:wrap type="square" anchorx="margin" anchory="margin"/> |
|---|
| 1524 | </v:shape><![endif]--><![if !vml]><img width=78 height=28 |
|---|
| 1525 | src="ParametricFitting_files/image044.png" align=right hspace=9 v:shapes="Picture_x0020_24"><![endif]>To |
|---|
| 1526 | set x as the temperature, <b style='mso-bidi-font-weight:normal'>click on the |
|---|
| 1527 | menu button</b> next to x, <b style='mso-bidi-font-weight:normal'>select |
|---|
| 1528 | Global,</b> and then <b style='mso-bidi-font-weight:normal'>select Temperature</b> |
|---|
| 1529 | from the list and <b style='mso-bidi-font-weight:normal'>click on OK</b>.</p> |
|---|
| 1530 | |
|---|
| 1531 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 1532 | |
|---|
| 1533 | <p class=MsoListParagraphCxSpMiddle><span |
|---|
| 1534 | style="mso-spacerun:yes"> </span><span style='mso-fareast-language:EN-US; |
|---|
| 1535 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_25" o:spid="_x0000_i1037" |
|---|
| 1536 | type="#_x0000_t75" style='width:245pt;height:109pt;visibility:visible; |
|---|
| 1537 | mso-wrap-style:square'> |
|---|
| 1538 | <v:imagedata src="ParametricFitting_files/image045.png" o:title="" croptop="5483f" |
|---|
| 1539 | cropbottom="10984f" cropleft="4191f" cropright="4159f"/> |
|---|
| 1540 | </v:shape><![endif]--><![if !vml]><img border=0 width=247 height=111 |
|---|
| 1541 | src="ParametricFitting_files/image046.png" v:shapes="Picture_x0020_25"><![endif]></span></p> |
|---|
| 1542 | |
|---|
| 1543 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 1544 | |
|---|
| 1545 | <p class=MsoListParagraphCxSpMiddle>The window then changes, showing the values |
|---|
| 1546 | of the dependent variable and the expression for the first refinement, as below.<span |
|---|
| 1547 | style="mso-spacerun:yes"> </span>Optionally, the values for m and b could |
|---|
| 1548 | be changed manually and the displayed value will be updated when Validate is |
|---|
| 1549 | pressed or after a short delay.</p> |
|---|
| 1550 | |
|---|
| 1551 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 1552 | |
|---|
| 1553 | <p class=MsoListParagraphCxSpLast><span style='mso-fareast-language:EN-US; |
|---|
| 1554 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_26" o:spid="_x0000_i1036" |
|---|
| 1555 | type="#_x0000_t75" style='width:314pt;height:153pt;visibility:visible; |
|---|
| 1556 | mso-wrap-style:square'> |
|---|
| 1557 | <v:imagedata src="ParametricFitting_files/image047.png" o:title="" croptop="3992f" |
|---|
| 1558 | cropbottom="8541f" cropleft="3490f" cropright="3294f"/> |
|---|
| 1559 | </v:shape><![endif]--><![if !vml]><img border=0 width=316 height=155 |
|---|
| 1560 | src="ParametricFitting_files/image048.png" v:shapes="Picture_x0020_26"><![endif]></span></p> |
|---|
| 1561 | |
|---|
| 1562 | <p class=MsoNormal><o:p> </o:p></p> |
|---|
| 1563 | |
|---|
| 1564 | <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span |
|---|
| 1565 | style='mso-fareast-font-family:Cambria;mso-fareast-theme-font:minor-latin; |
|---|
| 1566 | mso-bidi-font-family:Cambria;mso-bidi-theme-font:minor-latin'><span |
|---|
| 1567 | style='mso-list:Ignore'>6.<span style='font:7.0pt "Times New Roman"'> |
|---|
| 1568 | </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Press the |
|---|
| 1569 | OK button</b> to save this parametric fit. The b and m values are then refined |
|---|
| 1570 | and the console shows the results:</p> |
|---|
| 1571 | |
|---|
| 1572 | <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: |
|---|
| 1573 | auto'><span style='font-family:Courier'>Fit Results<o:p></o:p></span></p> |
|---|
| 1574 | |
|---|
| 1575 | <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: |
|---|
| 1576 | auto'><span style='font-family:Courier'><span |
|---|
| 1577 | style="mso-spacerun:yes"> </span><span class=GramE>::</span>m<span |
|---|
| 1578 | style="mso-spacerun:yes"> </span>= -0.4476(5)<o:p></o:p></span></p> |
|---|
| 1579 | |
|---|
| 1580 | <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: |
|---|
| 1581 | auto'><span style='font-family:Courier'><span |
|---|
| 1582 | style="mso-spacerun:yes"> </span><span class=GramE>::</span>b<span |
|---|
| 1583 | style="mso-spacerun:yes"> </span>= 577.73(8)<o:p></o:p></span></p> |
|---|
| 1584 | |
|---|
| 1585 | <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: |
|---|
| 1586 | auto'><span style='font-family:Courier'><o:p> </o:p></span></p> |
|---|
| 1587 | |
|---|
| 1588 | <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; |
|---|
| 1589 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_27" o:spid="_x0000_i1035" |
|---|
| 1590 | type="#_x0000_t75" style='width:350pt;height:302pt;visibility:visible; |
|---|
| 1591 | mso-wrap-style:square'> |
|---|
| 1592 | <v:imagedata src="ParametricFitting_files/image049.png" o:title="" croptop="2231f" |
|---|
| 1593 | cropbottom="5061f" cropleft="3133f" cropright="3524f"/> |
|---|
| 1594 | </v:shape><![endif]--><![if !vml]><img border=0 width=352 height=304 |
|---|
| 1595 | src="ParametricFitting_files/image050.png" v:shapes="Picture_x0020_27"><![endif]></span></p> |
|---|
| 1596 | |
|---|
| 1597 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 1598 | |
|---|
| 1599 | <p class=MsoListParagraphCxSpMiddle>Also, a plot shows the actual values and |
|---|
| 1600 | the fit. Note that while the values are close to a straight line, the deviations |
|---|
| 1601 | are huge compared to the estimated uncertainty values for the unit cell volume |
|---|
| 1602 | (shown as very small error bars, unless the plot is magnified). <span |
|---|
| 1603 | style="mso-spacerun:yes"> </span>If a linear relationship had been defined |
|---|
| 1604 | as a constraint (as can be done with other software packages) the unit cell |
|---|
| 1605 | parameters would have been forced onto this line with no obvious indication |
|---|
| 1606 | that this was not a correct result. </p> |
|---|
| 1607 | |
|---|
| 1608 | <p class=MsoListParagraphCxSpLast><span style="mso-spacerun:yes"> </span></p> |
|---|
| 1609 | |
|---|
| 1610 | <h2>Step 4: Examples of more complex fitting equations</h2> |
|---|
| 1611 | |
|---|
| 1612 | <p class=MsoNormal>Here we will look at how more sophisticated Python capabilities |
|---|
| 1613 | can be used to fit more complex behavior. <span |
|---|
| 1614 | style="mso-spacerun:yes"> </span></p> |
|---|
| 1615 | |
|---|
| 1616 | <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l1 level1 lfo6'><![if !supportLists]><span |
|---|
| 1617 | style='mso-fareast-font-family:Cambria;mso-fareast-theme-font:minor-latin; |
|---|
| 1618 | mso-bidi-font-family:Cambria;mso-bidi-theme-font:minor-latin'><span |
|---|
| 1619 | style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'> |
|---|
| 1620 | </span></span></span><![endif]>Optionally <b style='mso-bidi-font-weight:normal'>Double-click |
|---|
| 1621 | on the </b><b style='mso-bidi-font-weight:normal'><span style='font-family: |
|---|
| 1622 | Courier'>0<span class=GramE>::</span>c</span> column</b>. Note the changes in |
|---|
| 1623 | the <i style='mso-bidi-font-style:normal'>c</i> unit cell parameter as a |
|---|
| 1624 | function of temperature, as shown below. </p> |
|---|
| 1625 | |
|---|
| 1626 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 1627 | |
|---|
| 1628 | <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; |
|---|
| 1629 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_28" o:spid="_x0000_i1034" |
|---|
| 1630 | type="#_x0000_t75" style='width:350pt;height:303pt;visibility:visible; |
|---|
| 1631 | mso-wrap-style:square'> |
|---|
| 1632 | <v:imagedata src="ParametricFitting_files/image051.png" o:title="" croptop="658f" |
|---|
| 1633 | cropbottom="2861f" cropleft="1709f" cropright="1878f"/> |
|---|
| 1634 | </v:shape><![endif]--><![if !vml]><img border=0 width=352 height=305 |
|---|
| 1635 | src="ParametricFitting_files/image052.png" v:shapes="Picture_x0020_28"><![endif]></span></p> |
|---|
| 1636 | |
|---|
| 1637 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 1638 | |
|---|
| 1639 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo6'><![if !supportLists]><span |
|---|
| 1640 | style='mso-fareast-font-family:Cambria;mso-fareast-theme-font:minor-latin; |
|---|
| 1641 | mso-bidi-font-family:Cambria;mso-bidi-theme-font:minor-latin'><span |
|---|
| 1642 | style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'> |
|---|
| 1643 | </span></span></span><![endif]>We will now fit <i style='mso-bidi-font-style: |
|---|
| 1644 | normal'>c</i> as a function of form 1/(1 + <span class=SpellE><span |
|---|
| 1645 | class=GramE>exp</span></span><span class=GramE>[</span>k(t-t<sub>0</sub>)]). <b |
|---|
| 1646 | style='mso-bidi-font-weight:normal'>Click on the Parametric Fit/Add</b> <b |
|---|
| 1647 | style='mso-bidi-font-weight:normal'>equation</b> menu item (as before). For the |
|---|
| 1648 | dependent variable, <b style='mso-bidi-font-weight:normal'>click on Phase</b> |
|---|
| 1649 | and then <b style='mso-bidi-font-weight:normal'>select </b><b style='mso-bidi-font-weight: |
|---|
| 1650 | normal'><span style='font-family:Courier'>0<span class=GramE>::</span>c</span></b>. |
|---|
| 1651 | <span style="mso-spacerun:yes"> </span></p> |
|---|
| 1652 | |
|---|
| 1653 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 1654 | |
|---|
| 1655 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo6'><![if !supportLists]><span |
|---|
| 1656 | style='mso-fareast-font-family:Cambria;mso-fareast-theme-font:minor-latin; |
|---|
| 1657 | mso-bidi-font-family:Cambria;mso-bidi-theme-font:minor-latin'><span |
|---|
| 1658 | style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'> |
|---|
| 1659 | </span></span></span><![endif]>We then <b style='mso-bidi-font-weight:normal'>enter |
|---|
| 1660 | expression</b></p> |
|---|
| 1661 | |
|---|
| 1662 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 1663 | |
|---|
| 1664 | <p class=MsoListParagraphCxSpMiddle style='text-indent:.5in'><span class=GramE><span |
|---|
| 1665 | style='font-family:Courier'>b</span></span><span style='font-family:Courier'> + |
|---|
| 1666 | c / (1+math.exp(k*(t-t0)))<o:p></o:p></span></p> |
|---|
| 1667 | |
|---|
| 1668 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 1669 | |
|---|
| 1670 | <p class=MsoListParagraphCxSpLast>Note that use of spaces here are arbitrary, |
|---|
| 1671 | but all parentheses are required. Also note that the exponential function [<span |
|---|
| 1672 | class=SpellE><span class=GramE>exp</span></span><span class=GramE>(</span>x) or |
|---|
| 1673 | e<sup>x</sup>] is supplied in Python in the math and <span class=SpellE>numpy</span> |
|---|
| 1674 | modules as <span class=SpellE>math.exp</span>(), <span class=SpellE>numpy.exp</span>(). |
|---|
| 1675 | Both of these can be used as well as the convenience abbreviation of <span |
|---|
| 1676 | class=SpellE><span class=GramE>np.exp</span></span><span class=GramE>(</span>). |
|---|
| 1677 | Further, there are also a small number of common functions that are defined |
|---|
| 1678 | without the prefix for convenience [these include pi, <span class=SpellE><span |
|---|
| 1679 | class=GramE>exp</span></span><span class=GramE>(</span>), <span class=SpellE>sqrt</span>(), |
|---|
| 1680 | <span class=SpellE>sind</span>(), <span class=SpellE>cosd</span>(), <span |
|---|
| 1681 | class=SpellE>tand</span>() where d indicates an argument in degrees.]<o:p></o:p></p> |
|---|
| 1682 | |
|---|
| 1683 | <p class=MsoNormal><o:p> </o:p></p> |
|---|
| 1684 | |
|---|
| 1685 | <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l1 level1 lfo6'><![if !supportLists]><span |
|---|
| 1686 | style='mso-fareast-font-family:Cambria;mso-fareast-theme-font:minor-latin; |
|---|
| 1687 | mso-bidi-font-family:Cambria;mso-bidi-theme-font:minor-latin'><span |
|---|
| 1688 | style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'> |
|---|
| 1689 | </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Assign |
|---|
| 1690 | free variables to b, c, k and t0</b>, similar as to what was done before. Note |
|---|
| 1691 | that the<b style='mso-bidi-font-weight:normal'> </b>variable name for the <span |
|---|
| 1692 | style='font-family:Courier'>b</span> label was set automatically to <span |
|---|
| 1693 | style='font-family:Courier'>b_1</span>. If the same variable name (<span |
|---|
| 1694 | style='font-family:Courier'>b</span>) <span class=GramE>was</span> used again |
|---|
| 1695 | here, the same value would be used to fit both equations, which is certainly |
|---|
| 1696 | not what we want here. <span style="mso-spacerun:yes"> </span>Finally, |
|---|
| 1697 | since this equation is too complex to fit without some reasonable starting |
|---|
| 1698 | values, specify an approximate value for the vicinity of where <i |
|---|
| 1699 | style='mso-bidi-font-style:normal'>c</i> starts to change, <b style='mso-bidi-font-weight: |
|---|
| 1700 | normal'>enter 120 for </b><b style='mso-bidi-font-weight:normal'><span |
|---|
| 1701 | style='font-family:Courier'>t0</span>.</b></p> |
|---|
| 1702 | |
|---|
| 1703 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 1704 | |
|---|
| 1705 | <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; |
|---|
| 1706 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_40" o:spid="_x0000_i1033" |
|---|
| 1707 | type="#_x0000_t75" style='width:317pt;height:171pt;visibility:visible; |
|---|
| 1708 | mso-wrap-style:square'> |
|---|
| 1709 | <v:imagedata src="ParametricFitting_files/image053.png" o:title="" croptop="3272f" |
|---|
| 1710 | cropbottom="7856f" cropleft="3218f" cropright="3436f"/> |
|---|
| 1711 | </v:shape><![endif]--><![if !vml]><img border=0 width=319 height=173 |
|---|
| 1712 | src="ParametricFitting_files/image054.png" v:shapes="Picture_x0020_40"><![endif]></span></p> |
|---|
| 1713 | |
|---|
| 1714 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 1715 | |
|---|
| 1716 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo6'><![if !supportLists]><span |
|---|
| 1717 | style='mso-fareast-font-family:Cambria;mso-fareast-theme-font:minor-latin; |
|---|
| 1718 | mso-bidi-font-family:Cambria;mso-bidi-theme-font:minor-latin'><span |
|---|
| 1719 | style='mso-list:Ignore'>5.<span style='font:7.0pt "Times New Roman"'> |
|---|
| 1720 | </span></span></span><![endif]>Optionally, <b style='mso-bidi-font-weight:normal'>press |
|---|
| 1721 | the Fit button</b> to see if the equation can be refined with starting values |
|---|
| 1722 | of zero for the other three parameters.<span style="mso-spacerun:yes"> |
|---|
| 1723 | </span>A fit is obtained and is plotted. </p> |
|---|
| 1724 | |
|---|
| 1725 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 1726 | |
|---|
| 1727 | <p class=MsoListParagraphCxSpMiddle><span |
|---|
| 1728 | style="mso-spacerun:yes"> </span><span style='mso-fareast-language:EN-US; |
|---|
| 1729 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_41" o:spid="_x0000_i1032" |
|---|
| 1730 | type="#_x0000_t75" style='width:317pt;height:169pt;visibility:visible; |
|---|
| 1731 | mso-wrap-style:square'> |
|---|
| 1732 | <v:imagedata src="ParametricFitting_files/image055.png" o:title="" croptop="3477f" |
|---|
| 1733 | cropbottom="8265f" cropleft="3218f" cropright="3436f"/> |
|---|
| 1734 | </v:shape><![endif]--><![if !vml]><img border=0 width=319 height=171 |
|---|
| 1735 | src="ParametricFitting_files/image056.png" v:shapes="Picture_x0020_41"><![endif]></span></p> |
|---|
| 1736 | |
|---|
| 1737 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 1738 | |
|---|
| 1739 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo6'><![if !supportLists]><span |
|---|
| 1740 | style='mso-fareast-font-family:Cambria;mso-fareast-theme-font:minor-latin; |
|---|
| 1741 | mso-bidi-font-family:Cambria;mso-bidi-theme-font:minor-latin'><span |
|---|
| 1742 | style='mso-list:Ignore'>6.<span style='font:7.0pt "Times New Roman"'> |
|---|
| 1743 | </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Press OK</b> |
|---|
| 1744 | to add this equation to the parametric fits and both equations are refit (and |
|---|
| 1745 | if the label for b had not been changed, applying the constraint that b must be |
|---|
| 1746 | the same for both equations.) </p> |
|---|
| 1747 | |
|---|
| 1748 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 1749 | |
|---|
| 1750 | <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; |
|---|
| 1751 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_32" o:spid="_x0000_i1031" |
|---|
| 1752 | type="#_x0000_t75" style='width:353pt;height:301pt;visibility:visible; |
|---|
| 1753 | mso-wrap-style:square'> |
|---|
| 1754 | <v:imagedata src="ParametricFitting_files/image057.png" o:title="" croptop="2602f" |
|---|
| 1755 | cropbottom="4943f" cropleft="3024f" cropright="3097f"/> |
|---|
| 1756 | </v:shape><![endif]--><![if !vml]><img border=0 width=355 height=303 |
|---|
| 1757 | src="ParametricFitting_files/image058.png" v:shapes="Picture_x0020_32"><![endif]></span></p> |
|---|
| 1758 | |
|---|
| 1759 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 1760 | |
|---|
| 1761 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo6'><![if !supportLists]><span |
|---|
| 1762 | style='mso-fareast-font-family:Cambria;mso-fareast-theme-font:minor-latin; |
|---|
| 1763 | mso-bidi-font-family:Cambria;mso-bidi-theme-font:minor-latin'><span |
|---|
| 1764 | style='mso-list:Ignore'>7.<span style='font:7.0pt "Times New Roman"'> |
|---|
| 1765 | </span></span></span><![endif]>We will now try a more complex equation for the |
|---|
| 1766 | same data, where we set the value to <span style='font-family:Courier'>b</span> |
|---|
| 1767 | for temperatures less than <span style='font-family:Courier'>t0</span> and a critical |
|---|
| 1768 | phenomenon formulism [(t-t<sub>0</sub>)<sup>-a</sup>] for temperatures above <span |
|---|
| 1769 | style='font-family:Courier'>t0</span>. To do this we use the Python syntax Ò<span |
|---|
| 1770 | style='font-family:Courier'>x1 if <span class=SpellE>testexp</span> else x2</span>Ó |
|---|
| 1771 | which is <span style='font-family:Courier'>x1</span> where the test expression (<span |
|---|
| 1772 | class=SpellE><span style='font-family:Courier'>testexp</span></span> here) is <span |
|---|
| 1773 | style='font-family:Courier'>True</span> and <span style='font-family:Courier'>x2</span> |
|---|
| 1774 | elsewhere. Thus we can use an expression such as:</p> |
|---|
| 1775 | |
|---|
| 1776 | <p class=MsoListParagraphCxSpMiddle><span |
|---|
| 1777 | style="mso-spacerun:yes"> </span></p> |
|---|
| 1778 | |
|---|
| 1779 | <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: |
|---|
| 1780 | auto'><span class=GramE><span style='font-family:Courier'>b</span></span><span |
|---|
| 1781 | style='font-family:Courier'> if t <= t0 else b + c * (1-(t-t0)**d)<o:p></o:p></span></p> |
|---|
| 1782 | |
|---|
| 1783 | <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: |
|---|
| 1784 | auto'><span style='font-family:Courier'><o:p> </o:p></span></p> |
|---|
| 1785 | |
|---|
| 1786 | <p class=MsoListParagraphCxSpMiddle>This may be easier to read with the |
|---|
| 1787 | inclusion of extra parentheses (that have no effect on the execution):</p> |
|---|
| 1788 | |
|---|
| 1789 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 1790 | |
|---|
| 1791 | <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: |
|---|
| 1792 | auto'><span class=GramE><span style='font-family:Courier'>b</span></span><span |
|---|
| 1793 | style='font-family:Courier'> if (t <= t0) else (b + c * (1-(t-t0)**d))<o:p></o:p></span></p> |
|---|
| 1794 | |
|---|
| 1795 | <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: |
|---|
| 1796 | auto'><span style='font-family:Courier'><o:p> </o:p></span></p> |
|---|
| 1797 | |
|---|
| 1798 | <p class=MsoListParagraphCxSpMiddle>As before, <b style='mso-bidi-font-weight: |
|---|
| 1799 | normal'>add an equation </b>(or edit an existing one), <b style='mso-bidi-font-weight: |
|---|
| 1800 | normal'>set the dependent variable</b> to <span style='font-family:Courier'>0<span |
|---|
| 1801 | class=GramE>::</span>c</span>, <b style='mso-bidi-font-weight:normal'>enter the |
|---|
| 1802 | expression</b> and <b style='mso-bidi-font-weight:normal'>assign the free and |
|---|
| 1803 | fixed variables</b>, as before. <b style='mso-bidi-font-weight:normal'>Set the |
|---|
| 1804 | exponent and the t0</b> values to initial values of -0.025 and 120, respectively, |
|---|
| 1805 | and turn off their refinement flags. Then <b style='mso-bidi-font-weight:normal'>press |
|---|
| 1806 | Fit.</b></p> |
|---|
| 1807 | |
|---|
| 1808 | <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; |
|---|
| 1809 | mso-no-proof:yes'><o:p> </o:p></span></p> |
|---|
| 1810 | |
|---|
| 1811 | <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; |
|---|
| 1812 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_42" o:spid="_x0000_i1030" |
|---|
| 1813 | type="#_x0000_t75" style='width:316pt;height:169pt;visibility:visible; |
|---|
| 1814 | mso-wrap-style:square'> |
|---|
| 1815 | <v:imagedata src="ParametricFitting_files/image059.png" o:title="" croptop="3691f" |
|---|
| 1816 | cropbottom="7919f" cropleft="2889f" cropright="3536f"/> |
|---|
| 1817 | </v:shape><![endif]--><![if !vml]><img border=0 width=318 height=171 |
|---|
| 1818 | src="ParametricFitting_files/image060.png" v:shapes="Picture_x0020_42"><![endif]></span></p> |
|---|
| 1819 | |
|---|
| 1820 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 1821 | |
|---|
| 1822 | <p class=MsoListParagraphCxSpMiddle>Then <b style='mso-bidi-font-weight:normal'>turn |
|---|
| 1823 | refinement of t0 back on</b> and <b style='mso-bidi-font-weight:normal'>press |
|---|
| 1824 | OK</b>. The resulting fit shows the trends quite well: </p> |
|---|
| 1825 | |
|---|
| 1826 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 1827 | |
|---|
| 1828 | <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; |
|---|
| 1829 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_35" o:spid="_x0000_i1029" |
|---|
| 1830 | type="#_x0000_t75" style='width:351pt;height:302pt;visibility:visible; |
|---|
| 1831 | mso-wrap-style:square'> |
|---|
| 1832 | <v:imagedata src="ParametricFitting_files/image061.png" o:title="" croptop="2354f" |
|---|
| 1833 | cropbottom="4937f" cropleft="3349f" cropright="3198f"/> |
|---|
| 1834 | </v:shape><![endif]--><![if !vml]><img border=0 width=353 height=304 |
|---|
| 1835 | src="ParametricFitting_files/image062.png" v:shapes="Picture_x0020_35"><![endif]></span></p> |
|---|
| 1836 | |
|---|
| 1837 | <p class=MsoListParagraphCxSpLast><o:p> </o:p></p> |
|---|
| 1838 | |
|---|
| 1839 | <h2>Step 5: Fitting to a Pseudo <span class=SpellE>Var</span></h2> |
|---|
| 1840 | |
|---|
| 1841 | <p class=MsoNormal>One can fit a function to a pseudo <span class=SpellE>var</span>, |
|---|
| 1842 | just as to a direct variable. If we look at the plot shown in Step 2, it |
|---|
| 1843 | appears there are two regions. We can treat the lower range as a power-law |
|---|
| 1844 | growth, <span class=SpellE>T<sup>k</sup></span>, and the upper region as linear |
|---|
| 1845 | (m*T + b). </p> |
|---|
| 1846 | |
|---|
| 1847 | <p class=MsoNormal><o:p> </o:p></p> |
|---|
| 1848 | |
|---|
| 1849 | <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l4 level1 lfo7'><![if !supportLists]><span |
|---|
| 1850 | style='mso-fareast-font-family:Cambria;mso-fareast-theme-font:minor-latin; |
|---|
| 1851 | mso-bidi-font-family:Cambria;mso-bidi-theme-font:minor-latin'><span |
|---|
| 1852 | style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'> |
|---|
| 1853 | </span></span></span><![endif]>As before, <b style='mso-bidi-font-weight:normal'>add |
|---|
| 1854 | an equation </b>(or edit an existing one). For the dependent variable, <b |
|---|
| 1855 | style='mso-bidi-font-weight:normal'>select Global</b> to bring up that |
|---|
| 1856 | selection of variables and <b style='mso-bidi-font-weight:normal'>select b/c </b>and |
|---|
| 1857 | <b style='mso-bidi-font-weight:normal'>press OK. </b></p> |
|---|
| 1858 | |
|---|
| 1859 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 1860 | |
|---|
| 1861 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l4 level1 lfo7'><![if !supportLists]><span |
|---|
| 1862 | style='mso-fareast-font-family:Cambria;mso-fareast-theme-font:minor-latin; |
|---|
| 1863 | mso-bidi-font-family:Cambria;mso-bidi-theme-font:minor-latin'><span |
|---|
| 1864 | style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'> |
|---|
| 1865 | </span></span></span><![endif]>Then <b style='mso-bidi-font-weight:normal'>enter |
|---|
| 1866 | the equation</b> as </p> |
|---|
| 1867 | |
|---|
| 1868 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 1869 | |
|---|
| 1870 | <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: |
|---|
| 1871 | auto'><span style='font-family:Courier;mso-bidi-font-family:"Lucida Grande"; |
|---|
| 1872 | color:black'>(<span class=GramE>o1</span> + (a1*T)**k) if T < 120 else (o2 + |
|---|
| 1873 | a2*T</span><span style='font-family:Courier'>)<o:p></o:p></span></p> |
|---|
| 1874 | |
|---|
| 1875 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 1876 | |
|---|
| 1877 | <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l4 level1 lfo7'><![if !supportLists]><span |
|---|
| 1878 | style='mso-fareast-font-family:Cambria;mso-fareast-theme-font:minor-latin; |
|---|
| 1879 | mso-bidi-font-family:Cambria;mso-bidi-theme-font:minor-latin'><span |
|---|
| 1880 | style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'> |
|---|
| 1881 | </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Assign |
|---|
| 1882 | the free and fixed variables</b>, as shown below. Note that the exponent (k) and |
|---|
| 1883 | scaling factor (a1<span class=GramE>),</span> cannot start as zero<b |
|---|
| 1884 | style='mso-bidi-font-weight:normal'>. </b></p> |
|---|
| 1885 | |
|---|
| 1886 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 1887 | |
|---|
| 1888 | <p class=MsoListParagraphCxSpLast><span style='mso-fareast-language:EN-US; |
|---|
| 1889 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_44" o:spid="_x0000_i1028" |
|---|
| 1890 | type="#_x0000_t75" style='width:332pt;height:186pt;visibility:visible; |
|---|
| 1891 | mso-wrap-style:square'> |
|---|
| 1892 | <v:imagedata src="ParametricFitting_files/image063.png" o:title="" croptop="3190f" |
|---|
| 1893 | cropbottom="8105f" cropleft="3416f" cropright="3246f"/> |
|---|
| 1894 | </v:shape><![endif]--><![if !vml]><img border=0 width=334 height=188 |
|---|
| 1895 | src="ParametricFitting_files/image064.png" v:shapes="Picture_x0020_44"><![endif]></span></p> |
|---|
| 1896 | |
|---|
| 1897 | <p class=MsoNormal><o:p> </o:p></p> |
|---|
| 1898 | |
|---|
| 1899 | <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l4 level1 lfo7'><![if !supportLists]><span |
|---|
| 1900 | style='mso-fareast-font-family:Cambria;mso-fareast-theme-font:minor-latin; |
|---|
| 1901 | mso-bidi-font-family:Cambria;mso-bidi-theme-font:minor-latin'><span |
|---|
| 1902 | style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'> |
|---|
| 1903 | </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Press the |
|---|
| 1904 | Fit button</b> and note that all the free variables are adjusted </p> |
|---|
| 1905 | |
|---|
| 1906 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 1907 | |
|---|
| 1908 | <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; |
|---|
| 1909 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_45" o:spid="_x0000_i1027" |
|---|
| 1910 | type="#_x0000_t75" style='width:334pt;height:189pt;visibility:visible; |
|---|
| 1911 | mso-wrap-style:square'> |
|---|
| 1912 | <v:imagedata src="ParametricFitting_files/image065.png" o:title="" croptop="2815f" |
|---|
| 1913 | cropbottom="7542f" cropleft="3074f" cropright="3244f"/> |
|---|
| 1914 | </v:shape><![endif]--><![if !vml]><img border=0 width=336 height=191 |
|---|
| 1915 | src="ParametricFitting_files/image066.png" v:shapes="Picture_x0020_45"><![endif]></span><span |
|---|
| 1916 | style="mso-spacerun:yes"> </span></p> |
|---|
| 1917 | |
|---|
| 1918 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 1919 | |
|---|
| 1920 | <p class=MsoListParagraphCxSpMiddle>Also, that the plotted result is close to the |
|---|
| 1921 | values from the refinement.</p> |
|---|
| 1922 | |
|---|
| 1923 | <p class=MsoListParagraphCxSpMiddle><o:p> </o:p></p> |
|---|
| 1924 | |
|---|
| 1925 | <p class=MsoListParagraphCxSpMiddle><span style='mso-fareast-language:EN-US; |
|---|
| 1926 | mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_48" o:spid="_x0000_i1026" |
|---|
| 1927 | type="#_x0000_t75" style='width:349pt;height:302pt;visibility:visible; |
|---|
| 1928 | mso-wrap-style:square'> |
|---|
| 1929 | <v:imagedata src="ParametricFitting_files/image067.png" o:title="" croptop="2231f" |
|---|
| 1930 | cropbottom="5061f" cropleft="3350f" cropright="3415f"/> |
|---|
| 1931 | </v:shape><![endif]--><![if !vml]><img border=0 width=351 height=304 |
|---|
| 1932 | src="ParametricFitting_files/image068.png" v:shapes="Picture_x0020_48"><![endif]></span></p> |
|---|
| 1933 | |
|---|
| 1934 | <p class=MsoListParagraphCxSpLast><o:p> </o:p></p> |
|---|
| 1935 | |
|---|
| 1936 | <p class=MsoNormal style='margin-left:.25in'><o:p> </o:p></p> |
|---|
| 1937 | |
|---|
| 1938 | <p class=MsoNormal>This completes this tutorial on use of Pseudo <span |
|---|
| 1939 | class=SpellE>Vars</span> and parametric fitting. </p> |
|---|
| 1940 | |
|---|
| 1941 | <p class=MsoNormal><o:p> </o:p></p> |
|---|
| 1942 | |
|---|
| 1943 | <h2>Use of externally defined routines</h2> |
|---|
| 1944 | |
|---|
| 1945 | <p class=MsoNormal><o:p> </o:p></p> |
|---|
| 1946 | |
|---|
| 1947 | <p class=MsoNormal>The parametric refinement section of GSAS-II is intended to |
|---|
| 1948 | be quite flexible, but for very complex fitting, a user may wish to define a |
|---|
| 1949 | custom Python function. This can be done in a separate module that defines a Python |
|---|
| 1950 | function that can be called here. As an example of that, if we create a file |
|---|
| 1951 | called fittest.py that is in any directory in the Python path (for example in |
|---|
| 1952 | the GSAS-II source directory) and place a routine <span class=SpellE><span |
|---|
| 1953 | style='font-family:Courier'>fitfxn</span></span> in that module:</p> |
|---|
| 1954 | |
|---|
| 1955 | <p class=MsoNormal><o:p> </o:p></p> |
|---|
| 1956 | |
|---|
| 1957 | <p class=MsoNormal><!--[if gte vml 1]><o:wrapblock><v:shapetype id="_x0000_t202" |
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| 1960 | <v:path gradientshapeok="t" o:connecttype="rect"/> |
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| 1961 | </v:shapetype><v:shape id="Text_x0020_Box_x0020_47" o:spid="_x0000_s1026" |
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| 1962 | type="#_x0000_t202" style='position:absolute;margin-left:136.25pt; |
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| 1963 | margin-top:-73.95pt;width:218.15pt;height:82.3pt;z-index:251664384; |
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| 1964 | visibility:visible;mso-wrap-style:none;mso-width-percent:0; |
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| 1965 | mso-height-percent:0;mso-wrap-distance-left:9pt;mso-wrap-distance-top:0; |
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| 1966 | mso-wrap-distance-right:9pt;mso-wrap-distance-bottom:0; |
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| 1967 | mso-position-horizontal:absolute;mso-position-horizontal-relative:margin; |
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| 1968 | mso-position-vertical:absolute;mso-position-vertical-relative:margin; |
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| 1969 | mso-width-percent:0;mso-height-percent:0;mso-width-relative:margin; |
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| 1970 | mso-height-relative:margin;v-text-anchor:top' o:gfxdata="UEsDBBQABgAIAAAAIQDkmcPA+wAAAOEBAAATAAAAW0NvbnRlbnRfVHlwZXNdLnhtbJSRQU7DMBBF |
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| 1971 | 90jcwfIWJQ5dIISSdEHaJSBUDjCyJ4nVZGx53NDeHictG4SKWNrj9//TuFwfx0FMGNg6quR9XkiB |
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| 1977 | YNf1oDA78jEHA++X49MLKKk2e7tQRgM3FDiMjw/7My62tiOZYxHVKFkMzLWWV63FzZisdFQwt81E |
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| 1978 | nGxtIwddrLvagHro+2fNvxkwbpjq5A3wye9AXW6lmf+wU3RMQlPtHCVN0xTdPaoObMsc3ZFtwjdy |
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| 1982 | YOQ8UTURWrES75nD17P37652pmBDvdGiZhZBEOWKnSnxxntTJImjGyaJu9CGKTBybSXxcLTrpLZk |
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| 1988 | fJrf/IB0JcnyYgctZaAhA5YA2VKQ9YG+YP47/iShv3R7liWxz7oiIHAspk81CTx1fETJ7wULBQj1 |
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| 1990 | 5p0/gHFWdxB9u2oBqyCudL2H9rW6WwDO0GUDLXZLnH8gFiYeOha2mL+HDxd6V2J9kDDaaPvtT/rg |
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| 1991 | D0SCFaNAd4kVrDiMxCcFAzrN8jwsnHjIoXXgYM8tq3OLepFzDW2awbY0NIrB34te5FbLZ1h1VXgT |
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| 1993 | zZs4hydMD7DDeordeFilYf+dn6PXaeHPfgIAAP//AwBQSwMEFAAGAAgAAAAhACzp+tXiAAAACwEA |
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| 1996 | OzxVoRMcQj7XCvoQplxK3/RotF/aCYl/n9YZHfh0nWydPnO4GWUSRStp9EDc0OsJH3psvqqjUaDT |
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| 1997 | zr1O8RPdpHuL1Ud9eH7ZHZS6vprv70AEnMMfDL/6rA4lO9X2SK0Xo4IkS24ZVbCI02wDgpEs3vC8 |
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| 1998 | mtlVBrIs5P8N5Q8AAAD//wMAUEsBAi0AFAAGAAgAAAAhAOSZw8D7AAAA4QEAABMAAAAAAAAAAAAA |
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| 1999 | AAAAAAAAAFtDb250ZW50X1R5cGVzXS54bWxQSwECLQAUAAYACAAAACEAI7Jq4dcAAACUAQAACwAA |
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| 2002 | DwAAAAAAAAAAAAAAAAA/BQAAZHJzL2Rvd25yZXYueG1sUEsFBgAAAAAEAAQA8wAAAE4GAAAAAA== |
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| 2003 | " filled="f" strokecolor="#4f81bd"> |
|---|
| 2004 | <v:textbox> |
|---|
| 2005 | <![if !mso]> |
|---|
| 2006 | <table cellpadding=0 cellspacing=0 width="100%"> |
|---|
| 2007 | <tr> |
|---|
| 2008 | <td><![endif]> |
|---|
| 2009 | <div> |
|---|
| 2010 | <p class=MsoNormal><span style='font-family:Courier'># <span class=GramE>file</span> |
|---|
| 2011 | fittest.py<o:p></o:p></span></p> |
|---|
| 2012 | <p class=MsoNormal><span class=SpellE><span class=GramE><span |
|---|
| 2013 | style='font-family:Courier'>def</span></span></span><span |
|---|
| 2014 | style='font-family:Courier'> <span class=SpellE>fitfxn</span>(T,o1,o2,a1,a2,k):<o:p></o:p></span></p> |
|---|
| 2015 | <p class=MsoNormal><span style='font-family:Courier'><span |
|---|
| 2016 | style="mso-spacerun:yes"> </span><span class=GramE>if</span> |
|---|
| 2017 | T < 120:<o:p></o:p></span></p> |
|---|
| 2018 | <p class=MsoNormal><span style='font-family:Courier'><span |
|---|
| 2019 | style="mso-spacerun:yes"> |
|---|
| 2020 | </span><span class=GramE>return</span> o1 + (a1*T)**k<o:p></o:p></span></p> |
|---|
| 2021 | <p class=MsoNormal><span style='font-family:Courier'><span |
|---|
| 2022 | style="mso-spacerun:yes"> </span><span class=GramE>else</span>:<o:p></o:p></span></p> |
|---|
| 2023 | <p class=MsoNormal><span style='font-family:Courier'><span |
|---|
| 2024 | style="mso-spacerun:yes"> |
|---|
| 2025 | </span><span class=GramE>return</span> o2 + a2*T<o:p></o:p></span></p> |
|---|
| 2026 | <p class=MsoNormal><span style='font-family:Courier'><o:p> </o:p></span></p> |
|---|
| 2027 | </div> |
|---|
| 2028 | <![if !mso]></td> |
|---|
| 2029 | </tr> |
|---|
| 2030 | </table> |
|---|
| 2031 | <![endif]></v:textbox> |
|---|
| 2032 | <w:wrap type="topAndBottom" anchorx="margin" anchory="margin"/> |
|---|
| 2033 | </v:shape><![endif]--><![if !vml]><span style='mso-ignore:vglayout'> |
|---|
| 2034 | <table cellpadding=0 cellspacing=0 align=left> |
|---|
| 2035 | <tr> |
|---|
| 2036 | <td width=136 height=0></td> |
|---|
| 2037 | </tr> |
|---|
| 2038 | <tr> |
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| 2039 | <td></td> |
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| 2040 | <td><img width=221 height=85 src="ParametricFitting_files/image069.png" |
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| 2041 | alt="Text Box: # file fittest.py def fitfxn(T,o1,o2,a1,a2,k): if T < 120: return o1 + (a1*T)**k else: return o2 + a2*T " |
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| 2042 | v:shapes="Text_x0020_Box_x0020_47"></td> |
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| 2043 | </tr> |
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| 2044 | </table> |
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| 2045 | </span><![endif]><!--[if gte vml 1]></o:wrapblock><![endif]--><br |
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| 2046 | style='mso-ignore:vglayout' clear=ALL> |
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| 2047 | </p> |
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| 2048 | |
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| 2049 | <p class=MsoNormal>The function <span class=SpellE><span style='font-family: |
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| 2050 | Courier'>fittest.fitfxn</span></span> can then be used to duplicate the |
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| 2051 | previous example: </p> |
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| 2052 | |
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| 2053 | <p class=MsoNormal><o:p> </o:p></p> |
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| 2054 | |
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| 2055 | <p class=MsoNormal><span style='mso-fareast-language:EN-US;mso-no-proof:yes'><!--[if gte vml 1]><v:shape |
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| 2056 | id="Picture_x0020_47" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:315pt; |
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| 2057 | height:185pt;visibility:visible;mso-wrap-style:square'> |
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| 2058 | <v:imagedata src="ParametricFitting_files/image070.png" o:title="" croptop="3393f" |
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| 2059 | cropbottom="7847f" cropleft="3471f" cropright="3290f"/> |
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| 2060 | </v:shape><![endif]--><![if !vml]><img border=0 width=317 height=187 |
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| 2061 | src="ParametricFitting_files/image071.png" v:shapes="Picture_x0020_47"><![endif]></span></p> |
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| 2062 | |
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| 2063 | </div> |
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| 2064 | |
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| 2065 | </body> |
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| 2066 | |
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| 2067 | </html> |
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