Changeset 1310
 Timestamp:
 Apr 30, 2014 2:22:33 PM (9 years ago)
 File:

 1 edited
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trunk/GSASIIsasd.py
r1309 r1310 519 519 returns numpy array S(Q) 520 520 ''' 521 R,VolFr,epis,tau = args 522 #// Input (fitting) variables are: 523 # //radius = w[0] 524 # //volume fraction = w[1] 525 # //epsilon (perurbation param) = w[2] 526 # //tau (stickiness) = w[3] 527 # Variable rad,phi,eps,tau,eta 528 # Variable sig,aa,etam1,qa,qb,qc,radic 529 # Variable lam,lam2,test,mu,alpha,BetaVar 530 # Variable qv,kk,k2,k3,ds,dc,aq1,aq2,aq3,aq,bq1,bq2,bq3,bq,sq 531 # rad = w[0] 532 # phi = w[1] 533 # eps = w[2] 534 # tau = w[3] 535 # 536 # eta = phi/(1.0eps)/(1.0eps)/(1.0eps) 537 # 538 # sig = 2.0 * rad 539 # aa = sig/(1.0  eps) 540 # etam1 = 1.0  eta 541 #//C 542 #//C SOLVE QUADRATIC FOR LAMBDA 543 #//C 544 # qa = eta/12.0 545 # qb = 1.0*(tau + eta/(etam1)) 546 # qc = (1.0 + eta/2.0)/(etam1*etam1) 547 # radic = qb*qb  4.0*qa*qc 548 # if(radic<0) 549 # if(x>0.01 && x<0.015) 550 # Print "Lambda unphysical  both roots imaginary" 551 # endif 552 # return(1) 553 # endif 554 #//C KEEP THE SMALLER ROOT, THE LARGER ONE IS UNPHYSICAL 555 # lam = (1.0*qbsqrt(radic))/(2.0*qa) 556 # lam2 = (1.0*qb+sqrt(radic))/(2.0*qa) 557 # if(lam2<lam) 558 # lam = lam2 559 # endif 560 # test = 1.0 + 2.0*eta 561 # mu = lam*eta*etam1 562 # if(mu>test) 563 # if(x>0.01 && x<0.015) 564 # Print "Lambda unphysical mu>test" 565 # endif 566 # return(1) 567 # endif 568 # alpha = (1.0 + 2.0*eta  mu)/(etam1*etam1) 569 # BetaVar = (mu  3.0*eta)/(2.0*etam1*etam1) 570 # 571 #//C 572 #//C CALCULATE THE STRUCTURE FACTOR 573 #//C 574 # 575 # qv = x 576 # kk = qv*aa 577 # k2 = kk*kk 578 # k3 = kk*k2 579 # ds = sin(kk) 580 # dc = cos(kk) 581 # aq1 = ((ds  kk*dc)*alpha)/k3 582 # aq2 = (BetaVar*(1.0dc))/k2 583 # aq3 = (lam*ds)/(12.0*kk) 584 # aq = 1.0 + 12.0*eta*(aq1+aq2aq3) 585 #// 586 # bq1 = alpha*(0.5/kk  ds/k2 + (1.0  dc)/k3) 587 # bq2 = BetaVar*(1.0/kk  ds/k2) 588 # bq3 = (lam/12.0)*((1.0  dc)/kk) 589 # bq = 12.0*eta*(bq1+bq2bq3) 590 #// 591 # sq = 1.0/(aq*aq +bq*bq) 592 # 593 # Return (sq) 594 pass 595 521 R,VolFr,epis,sticky = args 522 eta = VolFr/(1.0epis)/(1.0epis)/(1.0epis) 523 sig = 2.0 * R 524 aa = sig/(1.0  epis) 525 etam1 = 1.0  eta 526 # SOLVE QUADRATIC FOR LAMBDA 527 qa = eta/12.0 528 qb = 1.0*(sticky + eta/(etam1)) 529 qc = (1.0 + eta/2.0)/(etam1*etam1) 530 radic = qb*qb  4.0*qa*qc 531 # KEEP THE SMALLER ROOT, THE LARGER ONE IS UNPHYSICAL 532 lam1 = (1.0*qbnp.sqrt(radic))/(2.0*qa) 533 lam2 = (1.0*qb+np.sqrt(radic))/(2.0*qa) 534 lam = min(lam1,lam2) 535 test = 1.0 + 2.0*eta 536 mu = lam*eta*etam1 537 alp = (1.0 + 2.0*eta  mu)/(etam1*etam1) 538 bet = (mu  3.0*eta)/(2.0*etam1*etam1) 539 # CALCULATE THE STRUCTURE FACTOR<P></P> 540 kk = Q*aa 541 k2 = kk*kk 542 k3 = kk*k2 543 ds = np.sin(kk) 544 dc = np.cos(kk) 545 aq1 = ((ds  kk*dc)*alp)/k3 546 aq2 = (bet*(1.0dc))/k2 547 aq3 = (lam*ds)/(12.0*kk) 548 aq = 1.0 + 12.0*eta*(aq1+aq2aq3) 549 550 bq1 = alp*(0.5/kk  ds/k2 + (1.0  dc)/k3) 551 bq2 = bet*(1.0/kk  ds/k2) 552 bq3 = (lam/12.0)*((1.0  dc)/kk) 553 bq = 12.0*eta*(bq1+bq2bq3) 554 sq = 1.0/(aq*aq +bq*bq) 555 556 return sq 557 596 558 #def HayterPenfoldSF(Q,args): #big & ugly function  do later (if ever) 597 559 # pass
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