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Copy pathfun--copy.pro
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fun--copy.pro
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PRO TLB_EVENT, ev
WIDGET_CONTROL, ev.TOP,get_uvalue= gz
WIDGET_CONTROL, ev.id, GET_UVALUE=eventval
case eventval of
'xrd': BEGIN
md = DIALOG_PICKFILE(filter ='*.txt')
widget_control, gz.xrd, SET_VALUE=md
COMMON sss, ss, ssd ;设定全局变量
ss = md ;转换为全局变量
END
'xrdd': BEGIN
mdd = DIALOG_PICKFILE(filter ='*.txt')
widget_control, gz.xrdd, SET_VALUE=mdd
ssd = mdd
END
;清空输入数据
'reset': BEGIN
widget_control, gz.u, SET_VALUE=''
widget_control, gz.p, SET_VALUE=''
widget_control, gz.c, SET_VALUE=''
widget_control, gz.h, SET_VALUE=''
widget_control, gz.n, SET_VALUE=''
widget_control, gz.o, SET_VALUE=''
widget_control, gz.t, SET_VALUE=''
widget_control, gz.r, SET_VALUE=''
widget_control, gz.s, SET_VALUE=''
widget_control, gz.l, SET_VALUE=''
widget_control, gz.a, SET_VALUE=''
widget_control, gz.xrd, SET_VALUE=''
widget_control, gz.xrdd, SET_VALUE=''
END
;启动起算
'run': BEGIN
aa = ss
b = ssd
widget_control, gz.u, get_value=us
u=FLOAT(us)
widget_control, gz.p, get_value=ps
p=fLOAT(ps)
widget_control, gz.c, get_value=cs
c=fLOAT(cs)
widget_control, gz.h, get_value=hs
h=fLOAT(hs)
widget_control, gz.n, get_value=ns
n=fLOAT(ns)
widget_control, gz.o, get_value=os
o=fLOAT(os)
widget_control, gz.t, get_value=ts
t=fLOAT(ts)
widget_control, gz.r, get_value=rs
r=fLOAT(rs)
widget_control, gz.s, get_value=ss
s=fLOAT(ss)
widget_control, gz.l, get_value=ls
l=fLOAT(ls)
widget_control, gz.a, get_value=as
a=fLOAT(as)
pri, aa, b, u, p, c, h, n, o, t, r, s, l, a ;输入数据传入计算过程
END
endcase
END
pro pri, aa, b, u, p, c, h, n, o, t, r, s, l, a ;计算过程
;print, aa ;b, u, p, c, h, n, o, t, r, s, l, a
;
;---------------------------------------------
xrdfile = aa
bgfile = b
u = u ;refer to the DAT file: 'Um - atomic weight.dat'; rho is g/cm^3
rho0 = p ;the value of
;Scattering factors: 1-C,2-H,3-N,4-0;
c1 = c & c2 = h & c3 = n & c4 = o; atomic concentration;
t = t;mm
R = r;mm
S = s;rad
lambda = l; wavelength - Mo=0.701; Cu=1.54
alpha = a
;data input end
;Cromer parameters: for atomic factor, were not affected by Mo or Cu target
cromer1=[2.31,20.8439,1.02,10.2075,1.5886,0.5687,0.865,51.6512,0.2156]
cromer2=[0.489918,20.6593,0.262003,7.74039,0.196767,49.5519,0.049879,2.20159, 0.001305]
cromer3=[12.2126,0.0057,3.1322,9.8933,2.0125,28.9975,1.1663,0.5826,-11.529]
cromer4=[3.0485,13.2771,2.2868,5.7011,1.5463,0.3239,0.867,32.9089,0.2508]
;Incoherently Scattered X-Ray Intensities:
; method 1: balyuzi
;; the sequence of balyuzi=a1, b1,a2, b2,a3,b3, a4, b4, a5,b5; were not affected by Mo or Cu target
balyuzi1=[0.756799996,82.2385025,2.55110002,31.7282009,0.7051,11.9470997,1.4605,1.46370006,0.526300013,0.514999986]
balyuzi2=[0.262300014,32.3717003,0.509400010,14.7083998,0.203400001,6.68839979,0.02490000054,2.48429990,0.0,0.0]
balyuzi3=[0.907000005,64.1555023,2.89720011,20.8507004,1.16589999,7.75759983,1.55260003,1.03349996,0.476900011,0.351599991]
balyuzi4=[0.8847,52.0063019,3.21889997,16.4487,1.79900002,6.59579992,1.55379999,0.814300001,0.54339999,0.281500012]
;read data from files.
xrdRead=READ_ASCII(xrdfile)
;read backgroudfile.
bgRead=READ_ASCII(bgfile)
im=xrdRead.(0) & ib=bgRead.(0)
theta2=im(0,*)*!pi/180.0 & theta=theta2/2.0
ar=0.5+(0.5-t*cos(theta)/(R*S))*exp(-2.0*u*t/sin(theta))
;at=(1.0-t*sin(theta)/(R*S))*exp(-2.0*u*t/cos(theta))
ia=ib & ia(1,*)=ib(1,*)*ar
Atheta=(1.0-exp(-2*u*t/sin(theta)))/(2.0*u)
Ptheta=(1.0+0.9563*(cos(theta2))^2)/2.0
ic=im & ic(1,*)=(im(1,*)-ia(1,*))/(Atheta*Ptheta)
;2Theta to Q.
iq=ic
iq(0,*)=4.0*!pi*sin(theta)/lambda & iq(1,*)=smooth(iq(1,*),13,/edge_truncate)
Qmax=max(iq(0,*)) & Qmin=min(iq(0,*)) & deltaQ=0.02
Q=[0.0] & for Qi=Qmin,Qmax,deltaQ do Q=[Q,Qi] & Q=Q(1:*)
ipy=interpol(iq(1,*),iq(0,*),Q,/lsquadratic) & ip=transpose([[Q],[ipy]])
;Incoherently Scattered X-Ray Intensities: Compton scattering;
Qp=(Q/(4.0*!pi))^2
;Balyuzi Analytic Approximation
in1=0.0 & in2=0.0 & in3=0.0 & in4=0.0
for i=1,10,2 do begin
ai=balyuzi1(i-1) & bi=balyuzi1(i)
in1 =in1 +ai*exp(-bi*Qp)
endfor
for i=1,10,2 do begin
ai=balyuzi2(i-1) & bi=balyuzi2(i)
in2=in2+ai*exp(-bi*Qp)
endfor
for i=1,10,2 do begin
ai=balyuzi3(i-1) & bi=balyuzi3(i)
in3=in3+ai*exp(-bi*Qp)
endfor
for i=1,10,2 do begin
ai=balyuzi4(i-1) & bi=balyuzi4(i)
in4=in4+ai*exp(-bi*Qp)
endfor
in=c1*in1+c2*in2+c3*in3+c4*in4
;Cromer function, atomic scattering factor,
;fq=c+sum(ai*exp(-bi*((Q^2)/(16*!pi^2)), i=from 1 to 4
fq1=cromer1(8) & fq2=cromer2(8) & fq3=cromer3(8) & fq4=cromer4(8)
for i=1,8,2 do begin
ai=cromer1(i-1) & bi=cromer1(i)
fq1=fq1+ai*exp(-bi*(Q^2)/(16*!pi^2))
endfor
for i=1,8,2 do begin
ai=cromer2(i-1) & bi=cromer2(i)
fq2=fq2+ai*exp(-bi*(Q^2)/(16*!pi^2))
endfor
for i=1,8,2 do begin
ai=cromer3(i-1) & bi=cromer3(i)
fq3=fq3+ai*exp(-bi*(Q^2)/(16*!pi^2))
endfor
for i=1,8,2 do begin
ai=cromer4(i-1) & bi=cromer4(i)
fq4=fq4+ai*exp(-bi*(Q^2)/(16*!pi^2))
endfor
f2a=c1*fq1^2+c2*fq2^2+c3*fq3^2+c4*fq4^2
fa2=(c1*fq1+c2*fq2+c3*fq3+c4*fq4)^2
;normalization factor: beta.
;RDF method for calculating beta factor.
numQ=n_elements(Q) & beta1=0.0 & beta2=0.0
for i=1,numQ do begin
Qi=ip(0,i-1) & ini=in(i-1) & f2ai=f2a(i-1) & fa2i=fa2(i-1)
beta1=beta1+(f2ai+ini)/fa2i*Qi^2*exp(-Qi^2*alpha^2)*deltaQ
beta2=beta2+ip(1,i-1)/fa2i*Qi^2*exp(-Qi^2*alpha^2)*deltaQ
endfor
normBeta=(beta1-2.0*!pi^2*rho0)/beta2
;high angle method for calculating factor.
;numQ=n_elements(Q) & beta1=0.0 & beta2=0.0
;for i=1,numQ do begin
;Qi=ip(0,i-1) & ini=in(i-1) & f2ai=f2a(i-1) & fa2i=fa2(i-1)
;beta1=beta1 +(f2ai+ini)*deltaQ
;beta2=beta2+ip(1,i-1)/fa2i*deltaQ
;endfor
;normBeta=beta1/beta2
;calculate I(Q).
is=ip & is(1,*)=(normBeta*ip(1,*)-f2a+fa2-in)/fa2
;FFT for G(r)
Gr=[0.0,0.0] & rdf=[0.0,0.0] & averageLine=[0.0,0.0] & zeroLine=[0.0,0.0]
for r=0.75,20.0,0.02 do begin
Gri=0.0
for i=1,numQ do begin
Qi=is(0,i-1) & Sqi=Qi*(is(1,i-1)-1)
Gri=Gri+2.0/!pi*Sqi*exp(-Qi^2*alpha^2)*sin(Qi*r)*deltaQ
endfor
Gr=[[Gr],[r,Gri]]
rdf=[[rdf],[r,4*!pi*r^2*rho0+r*Gri]]
if r lt 10.0 then averageLine=[[averageLine],[r,-4*!pi*r*rho0]]
zeroLine=[[zeroLine],[r,0.0]]
endfor
GrData=Gr(*,1:*)
pdfData=GrData & pdfData(1,*)=1.0+GrData(1,*)/(4.0*!pi*GrData(0,*)*rho0)
rdfData=rdf(*, 1: *)
;plot G(r)
plot,GrData(0,*),GrData(1,*)
plots,zeroLine(0,1 :*),zeroLine(1 ,1 :*),color=255
plots,averageLine(0,1 :*),averageLine(1,1:*),color=255
;save files.
sn=strlen(xrdfile)
IqPaths=strmid(xrdfile,0,sn-4)+'-iq.dat'
openw,lun,IqPaths,/get_lun & printf,lun,is,format=' (f10.2,f15.3) ' & free_lun,lun
SqPaths=strmid(xrdfile,0,sn-4)+ '-sq.dat' & SqData=is &
SqData(1,*)=Q*(is(1,*)-1)
openw,lun,SqPaths,/get_lun & printf,lun,SqData,format=' (f10.2,f15.3) '&
free_lun,lun
GrPaths=strmid(xrdfile,0,sn-4)+ '-rrdf.dat'
openw,lun,GrPaths,/get_lun & printf,lun,GrData,format= ' (f10.3,f15.3) '&
free_lun,lun
pdfPaths=strmid(xrdfile,0,sn-4)+ '-pdf.dat '
openw,lun,pdfPaths,/get_lun & printf,lun,pdfData,format='(f10.3,f15.3)' &
free_lun,lun
rdfPaths=strmid(xrdfile,0,sn-4)+ '-rdf.dat '
openw,lun,rdfPaths,/get_lun & printf,lun,rdfData,format= ' (f10.3,f15.3) ' &
free_lun,lun
;---------------------------------------------
end
PRO pan
;- Create top level base
tlb = widget_base(column=1,title='PAN-RDF数据处理', $
tlb_frame_attr=1,XOFFSET=500,YOFFSET=500)
label = widget_label(tlb, value='欢 迎 使 用 ！',/align_center)
;- Create base to hold everything except buttons
main = widget_base(tlb, column=1, frame=1)
;- Create file widgets
fbase = widget_base(main, row=1, /base_align_center)
label = widget_label(fbase, value='XRD数据文件')
xrd = widget_text(fbase, /editable, xsize=25)
butt = widget_button(fbase, value='打开文件',UVALUE='xrd')
fbase = widget_base(main, row=1, /base_align_center)
label = widget_label(fbase, value='XRD背景文件')
xrdd = widget_text(fbase, /editable, xsize=25)
butt = widget_button(fbase, value='打开文件',UVALUE='xrdd')
;- Create array size widgets
abase = widget_base(main, row=11, $
/grid_layout, /base_align_center)
label = widget_label(abase, value='线吸收系数:')
u = widget_text(abase, /editable, xsize=8,UVALUE='u')
label = widget_label(abase, value='平均原子数密度（g/cm^3）:')
p = widget_text(abase, /editable, xsize=8,UVALUE='p')
label = widget_label(abase, value='C原子个数百分比:')
c = widget_text(abase, /editable, xsize=8,UVALUE='c')
label = widget_label(abase, value='H原子个数百分比:')
h = widget_text(abase, /editable, xsize=8,UVALUE='h')
label = widget_label(abase, value='N原子个数百分比:')
n = widget_text(abase, /editable, xsize=8,UVALUE='n')
label = widget_label(abase, value='O原子个数百分比:')
o= widget_text(abase, /editable, xsize=8,UVALUE='o')
label = widget_label(abase, value='t:')
t = widget_text(abase, /editable, xsize=8,UVALUE='t')
label = widget_label(abase, value='R:')
r = widget_text(abase, /editable, xsize=8,UVALUE='r')
label = widget_label(abase, value='S:')
s = widget_text(abase, /editable, xsize=8,UVALUE='s')
label = widget_label(abase, value='lambda:')
l = widget_text(abase, /editable, xsize=8,UVALUE='l')
label = widget_label(abase, value='alpha:')
a = widget_text(abase, /editable, xsize=8,UVALUE='a')
;- Create ok and cancel buttons
bbase = widget_base(tlb, row=1, /align_center)
buttok = widget_button(bbase, value='计算喽!', xsize=75,UVALUE='run')
buttres = widget_button(bbase, value='清空', xsize=75,UVALUE='reset')
;显示窗口
widget_control, tlb, /realize
;构造参数中介--结构体
gz={$
u: u, $
p: p, $
c: c, $
h: h, $
n: n, $
o: o, $
t: t, $
r: r, $
s: s, $
l: l, $
a: a, $
xrd:xrd, $
xrdd:xrdd $
}
WIDGET_CONTROL,tlb,set_UValue = gz ;将tlb参数信息传递给变量，等待填入数据
;响应事件
XMANAGER, 'tlb', tlb, /NO_BLOCK
END
;构造XMANAGER函数----------------------------------------------------------------------------------------
;-------------------------------------------------------------------------------------------------------
;-------------------------------------------------------------------------------------------------------