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source:
sans/Dev/trunk/NCNR_User_Procedures/Analysis/Models/NewModels_2006/LamellarFF_HG_v40.ipf
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1 | #pragma rtGlobals=1 // Use modern global access method. |

2 | #pragma IgorVersion=6.1 |

3 | |

4 | //////////////////////////////////////////////////// |

5 | // |

6 | // model function that calculates the scattering from |

7 | // lamellar surfactant structures. contrast is from the solvent, |

8 | // surfactant headgroups, and surfactant tails |

9 | // |

10 | // The system is considered to be DILUTE - Interference (S(Q)) |

11 | // effects are NOT taken into account. |

12 | // ONLY the form factor is calculated |

13 | // |

14 | // REFERENCE: Nallet, Laversanne, and Roux, J. Phys. II France, 3, (1993) 487-502. |

15 | // also in J. Phys. Chem. B, 105, (2001) 11081-11088. |

16 | // |

17 | // 16 JULY 2003 SRK |

18 | // 13 FEB 06 correct normalization (L.Porcar) |

19 | // |

20 | //////////////////////////////////////////////////// |

21 | |

22 | //this macro sets up all the necessary parameters and waves that are |

23 | //needed to calculate the model function. |

24 | // |

25 | Proc PlotLamellarFF_HG(num,qmin,qmax) |

26 | Variable num=128, qmin=.001, qmax=.5 |

27 | Prompt num "Enter number of data points for model: " |

28 | Prompt qmin "Enter minimum q-value (A^1) for model: " |

29 | Prompt qmax "Enter maximum q-value (A^1) for model: " |

30 | // |

31 | Make/O/D/n=(num) xwave_LamellarFF_HG, ywave_LamellarFF_HG |

32 | xwave_LamellarFF_HG = alog(log(qmin) + x*((log(qmax)-log(qmin))/num)) |

33 | Make/O/D coef_LamellarFF_HG = {1,15,10,4e-7,3e-6,6e-6,0} //CH#2 |

34 | make/o/t parameters_LamellarFF_HG = {"Scale","Tail length (A)","Headgroup thickness (A)","SLD Tails (A^-2)","SLD Headgroup (A^-2)","SLD Solvent (A^-2)","Incoherent Bgd (cm-1)"} //CH#3 |

35 | Edit parameters_LamellarFF_HG, coef_LamellarFF_HG |

36 | ModifyTable width(parameters_LamellarFF_HG)=160 |

37 | |

38 | Variable/G root:g_LamellarFF_HG |

39 | g_LamellarFF_HG := LamellarFF_HG(coef_LamellarFF_HG, ywave_LamellarFF_HG, xwave_LamellarFF_HG) |

40 | Display ywave_LamellarFF_HG vs xwave_LamellarFF_HG |

41 | ModifyGraph marker=29, msize=2, mode=4 |

42 | ModifyGraph log=1 |

43 | Label bottom "q (A\\S-1\\M) " |

44 | Label left "I(q) (cm\\S-1\\M)" |

45 | AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2) |

46 | |

47 | AddModelToStrings("LamellarFF_HG","coef_LamellarFF_HG","parameters_LamellarFF_HG","LamellarFF_HG") |

48 | // |

49 | End |

50 | |

51 | // - sets up a dependency to a wrapper, not the actual SmearedModelFunction |

52 | Proc PlotSmearedLamellarFF_HG(str) |

53 | String str |

54 | Prompt str,"Pick the data folder containing the resolution you want",popup,getAList(4) |

55 | |

56 | // if any of the resolution waves are missing => abort |

57 | if(ResolutionWavesMissingDF(str)) //updated to NOT use global strings (in GaussUtils) |

58 | Abort |

59 | endif |

60 | |

61 | SetDataFolder $("root:"+str) |

62 | |

63 | // Setup parameter table for model function |

64 | Make/O/D smear_coef_LamellarFF_HG = {1,15,10,4e-7,3e-6,6e-6,0} //CH#4 |

65 | make/o/t smear_parameters_LamellarFF_HG = {"Scale","Tail length (A)","Headgroup thickness (A)","SLD Tails (A^-2)","SLD Headgroup (A^-2)","SLD Solvent (A^-2)","Incoherent Bgd (cm-1)"} |

66 | Edit smear_parameters_LamellarFF_HG,smear_coef_LamellarFF_HG //display parameters in a table |

67 | |

68 | // output smeared intensity wave, dimensions are identical to experimental QSIG values |

69 | // make extra copy of experimental q-values for easy plotting |

70 | Duplicate/O $(str+"_q") smeared_LamellarFF_HG,smeared_qvals // |

71 | SetScale d,0,0,"1/cm",smeared_LamellarFF_HG // |

72 | |

73 | Variable/G gs_LamellarFF_HG=0 |

74 | gs_LamellarFF_HG := fSmearedLamellarFF_HG(smear_coef_LamellarFF_HG,smeared_LamellarFF_HG,smeared_qvals) //this wrapper fills the STRUCT |

75 | |

76 | Display smeared_LamellarFF_HG vs smeared_qvals // |

77 | ModifyGraph log=1,marker=29,msize=2,mode=4 |

78 | Label bottom "q (A\\S-1\\M)" |

79 | Label left "I(q) (cm\\S-1\\M)" |

80 | AutoPositionWindow/M=1/R=$(WinName(0,1)) $WinName(0,2) |

81 | |

82 | SetDataFolder root: |

83 | AddModelToStrings("SmearedLamellarFF_HG","smear_coef_LamellarFF_HG","smear_parameters_LamellarFF_HG","LamellarFF_HG") |

84 | End |

85 | |

86 | |

87 | |

88 | //AAO version, uses XOP if available |

89 | // simply calls the original single point calculation with |

90 | // a wave assignment (this will behave nicely if given point ranges) |

91 | Function LamellarFF_HG(cw,yw,xw) : FitFunc |

92 | Wave cw,yw,xw |

93 | |

94 | #if exists("LamellarFF_HGX") |

95 | yw = LamellarFF_HGX(cw,xw) |

96 | #else |

97 | yw = fLamellarFF_HG(cw,xw) |

98 | #endif |

99 | return(0) |

100 | End |

101 | |

102 | //CH#1 |

103 | // you should write your function to calculate the intensity |

104 | // for a single q-value (that's the input parameter x) |

105 | // based on the wave (array) of parameters that you send it (w) |

106 | // |

107 | Function fLamellarFF_HG(w,x) : FitFunc |

108 | Wave w |

109 | Variable x |

110 | // Input (fitting) variables are: |

111 | //[0]Scale |

112 | //[1]tail length |

113 | //[2]hg thickness |

114 | //[3]sld tail |

115 | //[4]sld HG |

116 | //[5]sld solvent |

117 | //[6]Incoherent Bgd (cm-1) |

118 | |

119 | // give them nice names |

120 | Variable scale,delT,delH,slds,sldh,sldt,sig,contr,NN,Cp,bkg |

121 | scale = w[0] |

122 | delT = w[1] |

123 | delH = w[2] |

124 | sldt = w[3] |

125 | sldh = w[4] |

126 | slds = w[5] |

127 | bkg = w[6] |

128 | |

129 | // local variables |

130 | Variable inten, qval,Pq,drh,drt |

131 | |

132 | // x is the q-value for the calculation |

133 | qval = x |

134 | drh = sldh - slds |

135 | drt = sldt - slds //correction 13FEB06 by L.Porcar |

136 | |

137 | Pq = drh*(sin(qval*(delH+delT))-sin(qval*delT)) + drt*sin(qval*delT) |

138 | Pq *= Pq |

139 | Pq *= 4/(qval^2) |

140 | |

141 | inten = 2*Pi*scale*Pq/Qval^2 //dimensionless... |

142 | |

143 | inten /= 2*(delT+delH) //normalize by the bilayer thickness |

144 | |

145 | inten *= 1e8 // 1/A to 1/cm |

146 | Return (inten+bkg) |

147 | End |

148 | |

149 | //wrapper to calculate the smeared model as an AAO-Struct |

150 | // fills the struct and calls the ususal function with the STRUCT parameter |

151 | // |

152 | // used only for the dependency, not for fitting |

153 | // |

154 | Function fSmearedLamellarFF_HG(coefW,yW,xW) |

155 | Wave coefW,yW,xW |

156 | |

157 | String str = getWavesDataFolder(yW,0) |

158 | String DF="root:"+str+":" |

159 | |

160 | WAVE resW = $(DF+str+"_res") |

161 | |

162 | STRUCT ResSmearAAOStruct fs |

163 | WAVE fs.coefW = coefW |

164 | WAVE fs.yW = yW |

165 | WAVE fs.xW = xW |

166 | WAVE fs.resW = resW |

167 | |

168 | Variable err |

169 | err = SmearedLamellarFF_HG(fs) |

170 | |

171 | return (0) |

172 | End |

173 | |

174 | //the smeared model calculation |

175 | Function SmearedLamellarFF_HG(s) :FitFunc |

176 | Struct ResSmearAAOStruct &s |

177 | |

178 | // the name of your unsmeared model (AAO) is the first argument |

179 | Smear_Model_20(LamellarFF_HG,s.coefW,s.xW,s.yW,s.resW) |

180 | |

181 | return(0) |

182 | End |

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