Документ взят из кэша поисковой машины. Адрес оригинального документа : http://www.atnf.csiro.au/computing/software/gipsy/sub/voigt.shl Дата изменения: Wed Apr 17 19:28:28 1996 Дата индексирования: Fri Jan 16 00:12:37 2009 Кодировка: Поисковые слова: spring

C#> voigt.dc2
C
CName: VOIGT
C
C
CPurpose: VOIGT computes the value of an N-component Voigt
C
CFiles: voigt.dc2,voigt.shl
C
CAuthor: Peter Roelfsema
C
C
CCall:
C
C GX=VOIGT(X,PAR,NPAR)
C
CInput parameters:
C X -R -running coordinate.
C PAR -R -array defined as follows: PAR(0:NPAR*4) that
C contains the parameters for the Voigt in the following
C order:
C
C PAR(0) -zerolevel
C PAR(1) -PAR(4) -int, pos. of peak, gauss fwhm
C and lorentz fwhm of cmp. 1
C . .
C PAR(1+4*n)-PAR(4+4*n)-int, pos. of peak, gauss fwhm
C and lorentz fwhm of cmp. n-1
C etc
C NPAR -I -number of components.
C
CUse:
C VOIGT gives the value of a multi-component gaussian.
C Note that the Voigt components are defined in terms of
C their Intensity, centre coordinate and Full Widths at Half
C Maximum (i.e. not in terms of amplitude and sigma ! ).
C
C
C
CUpdate History:
C 6-12-85-PRR.-original document
C 8- 1-86-PRR.-fixed small bug
C 16- 6-86-PRR.-coverted to VAX8600.
C 10-11-92-PRR.-converted to UNIX-GIPSY
C#<
C +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
C
C VOIGT gives the value of a multi-component voigt
C DVOIGT gives the partial derivatives for this voigt
C
C The parameters and deriavatives are defined as follows:
C PAR(0) -zerolevel
C DERIV(0) -part deriv zero level
CPAR(1) -PAR(3) -int,pos. of peak,dopp. fwhm,lor. fwhm of cmp. 1
CDERIV(1)-DERIV(3) -part. derivs. of component 1
C PAR(1+3*n)-PAR(3+3*n)-int,pos. of peak,dopp. fwhm,lor. fwhm of cmp. n-1
C etc
C
C ----------------------------------------------------------------
CC
C@ real function voigt( real , real , integer )
C@ subroutine dvoigt( real , real , real , integer )
C

FUNCTION VOIGT(X,PAR,NPAR)
N. 2 * SQRT ( LN(2) )
PARAMETER ( SQLN = 1.6651092 )
N. square root of pi
PARAMETER ( SQPI = 1.7724539 )

N.running coordinate
REAL X
N.parameter array, array with derivatives
REAL PAR(0:*),DERIV(0:*)
N.buffer variables
REAL VGT,AMPFCT
N.real part of constructs with the Z-function
REAL REZWZ,IMZWZ,REZZWZ
N.'complex' numbers
REAL Z(2),SW(2)
N.time-saver variable
REAL ZOLD(2)

N.defenitions for R*8 function W
C DOUBLE PRECISION DW,W
COMPLEX DW,W

N.number of parameters, number of components
INTEGER NPAR,NCOMP
N.loop counter
INTEGER I

N.dirty trick to use 'complex' numbers
EQUIVALENCE (DW,SW)

N.initialisation
DATA ZOLD/0.0,0.0/

E *** Main code ***
N.determine number of components
NCOMP=(NPAR-1)/3

N.zero level
VGT=PAR(0)
N.loop on all components
FOR I=0,(NCOMP-1)
IF (PAR(I*4+3) .NE. 0.0)
THEN
N.next calculate the complex coordinate for the W-function
Z(1) =(X-PAR(I*4+2))*SQLN/PAR(I*4+3)
Z(2) =PAR(I*4+4)*SQLN/2.0/PAR(I*4+3)
IF Z(1).NE.ZOLD(1) .OR. Z(2).NE.ZOLD(2)
N.new Z-coordinate
THEN
N.use W
DW =W(Z)
N.transfer new Z to OLD Z
ZOLD(1)=Z(1)
ZOLD(2)=Z(2)
CIF
N.the 'amplitude-factor'
AMPFCT =PAR(I*4+1)*SQLN/(PAR(I*4+3)*SQPI)
N.add it to what we have already
VGT =VGT+AMPFCT*SW(1)
CIF
CFOR

N.transfer the value to the function
VOIGT=VGT

RETURN
C#> dvoigt.dc2
C
CName: VOIGT
C
C
CPurpose: DVOIGT computes the partial derivatives of a Voigt
C
CFiles: voigt.dc2,voigt.shl
C
CAuthor: Peter Roelfsema
C
C
CCall:
C
C CALL DVOIGT(X,PAR,DERIV,NPAR) ( entry point in VOIGT )
C
CInput parameters:
C X -R -running coordinate.
C PAR -R -array defined as follows: PAR(0:NPAR*4) that
C contains the parameters for the Voigt in the following
C order:
C
C PAR(0) -zerolevel
C PAR(1) -PAR(4) -int, pos. of peak, gauss fwhm
C and lorentz fwhm of cmp. 1
C . .
C PAR(1+4*n)-PAR(4+4*n)-int, pos. of peak, gauss fwhm
C and lorentz fwhm of cmp. n-1
C etc
C
C NPAR -I -number of components.
COutput parameters:
C DERIV -R -array defined as follows: DERIV(0:NPAR*4) that
C contains the partial derivatives in the following order:
C DERIV(0) -part. deriv of zerolevel
C DERIV(1)-DERIV(4) -part. derivs. of cmp. 1
C . .
C DERIV(1+4*n)-DERIV(4+4*n)-part. derivs. of cmp. n-1
C etc
C
C
CUse:
C DVOIGT gives the partial derivatives for the gaussian.
C Note that the Voigt components are defined in terms of
C their Intensity, centre coordinate and Full Widths at Half
C Maximum ( i.e. not in terms of amplitude and sigma ! ).
C
C#<
C
ENTRY DVOIGT(X,PAR,DERIV,NPAR)

N.determine number of components
NCOMP=(NPAR-1)/3

N.zero-level
DERIV(0)=1.0
N.loop on all components
FOR I=0,(NCOMP-1)
N.next calculate the complex coordinate for the W-function
IF (PAR(I*4+3) .EQ. 0.0)
THEN
DERIV(I*4+1)=0.0
DERIV(I*4+2)=0.0
DERIV(I*4+3)=0.0
DERIV(I*4+4)=0.0
ELSE
Z(1) =(X-PAR(I*4+2))*SQLN/PAR(I*4+3)
Z(2) =PAR(I*4+4)*SQLN/2.0/PAR(I*4+3)
IF Z(1).NE.ZOLD(1) .OR. Z(2).NE.ZOLD(2)
N.new Z-coordinate
THEN
N.use W
DW =W(Z)
N.transfer new Z to OLD Z
ZOLD(1)=Z(1)
ZOLD(2)=Z(2)
CIF
N.the 'amplitude-factor'
AMPFCT =PAR(I*4+1)*SQLN/(PAR(I*4+3)*SQPI)
N.calculate some usefull variables
REZWZ =(Z(1)*SW(1)-Z(2)*SW(2))/2.0
IMZWZ =(Z(1)*SW(2)+Z(2)*SW(1))/2.0
REZZWZ =(SW(1)*(Z(1)*Z(1)-Z(2)*Z(2))+2.0*Z(1)*Z(2)*SW(2))/2.0
N.determine the derivatives
DERIV(I*4+1)=AMPFCT*SW(1)/PAR(I*4+1)
DERIV(I*4+2)=AMPFCT*2.0*SQLN*REZWZ/PAR(I*4+3)
DERIV(I*4+3)=AMPFCT/PAR(I*4+3)*(2.0*Z(2)/SQPI+2.0*REZZWZ-SW(1))
DERIV(I*4+4)=AMPFCT*SQLN/PAR(I*4+3)*(IMZWZ-1.0/SQPI)
CIF
CFOR

RETURN
END