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subroutine iff_fft(key,str)
c//////////////////////////////////////////////////////////////////////
c Copyright (c) 1997--2000 Matthew Newville, The University of Chicago
c Copyright (c) 1992--1996 Matthew Newville, University of Washington
c
c Permission to use and redistribute the source code or binary forms of
c this software and its documentation, with or without modification is
c hereby granted provided that the above notice of copyright, these
c terms of use, and the disclaimer of warranty below appear in the
c source code and documentation, and that none of the names of The
c University of Chicago, The University of Washington, or the authors
c appear in advertising or endorsement of works derived from this
c software without specific prior written permission from all parties.
c
c THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND,
c EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
c MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
c IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY
c CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT,
c TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE
c SOFTWARE OR THE USE OR OTHER DEALINGS IN THIS SOFTWARE.
c//////////////////////////////////////////////////////////////////////
c
c purpose: ifeffit: xafs fourier transform -- driver for xafsft
c
c arguments:
c key command name to perform (fftf / fftr) [in]
c str command line to performd [in]
c
c notes:
c 1. driver for xafsft, does both forward and back transforms
c 2. key names direction of fft
c 3. uses named scalars, strings, and arrays, as well as
c key/value pairs from command string
c
c requires: istrln, getsca, gettxt, bkeys, lower, str2re,
c echo, cffti, window, lintrp, xafsft, setsca, settxt
c
c Despina can be reached in two ways: by ship or by camel. The city
c displays one face to the travel arriving overland and a different
c one to him who arrives by sea.
c
implicit none
include 'consts.h'
include 'keywrd.h'
include 'arrays.h'
include 'fft.h'
include 'pthpar.h'
include 'fefdat.h'
save
integer nxpar, ifft
parameter (nxpar = 11)
character*(*) key, str, defkey(3)*64, tnam*256
character*256 re_arr, im_arr, x_arr, pc_arr, winnam*32
character*256 winarr, name1, wintyp, outtyp, myname*5
character*10 forpar(nxpar), revpar(nxpar), params(nxpar)
complex*16 cinp(maxfft), cout(maxfft), cmi
parameter (cmi=(0d0,-1d0))
double precision getsca, xmin, xmax, xw, dx1, dx2, xmout
double precision xgrid, ygrid,xk
double precision arr_x(maxpts), arr_r(maxpts), arr_i(maxpts)
double precision arr_w(maxpts), arr_p(maxpts)
double precision txx(maxpts), txr(maxpts), txi(maxpts)
double precision txm(maxpts), txp(maxpts)
integer npts_x, npts_r, npts_i, npts_w, npts_p, jxar,nptsxx
integer jwin, jrea, jima, jpha, i, k, jdot, idwin
integer jout1, jout2, jout3, jout4, jout5
integer ier, istrln, ndfkey, ipos, nyout, nxout
integer pc_path, jfeff, ilen
integer iff_eval, iff_eval_dp, iff_eval_in, u2ipth
logical xm_set , pc_caps
character*16 pc_edge, path*256
external iff_eval, iff_eval_dp, iff_eval_in
external getsca, istrln, u2ipth
data (forpar(i), i=1, nxpar) /'k', 'dk', 'dk1', 'dk2',
$ 'kmin', 'kmax', 'kweight', 'kwindow', 'win', 'rsp',
$ 'rmax_out'/
data (revpar(i), i=1, nxpar) /'r', 'dr', 'dr1', 'dr2',
$ 'rmin', 'rmax', 'rweight', 'rwindow', 'rwin', 'qsp',
$ 'qmax_out'/
c
c initialize
c set default program variables to use based on "key"
call iff_sync
if ( (key.eq.'fftr').or.(key.eq.'bft')) then
ifft = -1
xgrid = rgrid
ygrid = qgrid
do 12 i = 1, nxpar
params(i) = revpar(i)
12 continue
else
ifft = 1
xgrid = qgrid
ygrid = rgrid
do 14 i = 1, nxpar
params(i) = forpar(i)
14 continue
end if
c
c get default values of relevant program variables
c scalars:
xm_set = .false.
myname = key
dx1 = getsca(params(3),1)
dx2 = getsca(params(4),1)
if ((abs(dx1).le.tiny).and.(abs(dx2).le.tiny)) then
dx1 = getsca(params(2),1)
dx2 = dx1
endif
pc_path = 0
pc_edge = blank
pc_caps = .false.
xmin = getsca(params(5),1)
xmax = getsca(params(6),1)
xw = getsca(params(7),1)
xmout = getsca(params(11),1)
outtyp = params(10)
wintyp = params( 9)
c strings:
re_arr = undef
im_arr = undef
pc_arr = undef
x_arr = undef
name1 = undef
call gettxt(params(8), winnam)
call gettxt('altwindow',winarr)
c parse command line
call bkeys(str, mkeys, keys, values, nkeys)
ndfkey = 1
defkey(1) = 'real'
do 100 i = 1, nkeys
k = istrln( keys(i))
if ((values(i).eq.undef).and.(i.le.ndfkey)) then
values(i) = keys(i)
keys(i) = defkey(i)
end if
if ((keys(i).eq.'prefix').or.(keys(i).eq.'group')) then
name1 = values(i)
elseif (keys(i).eq.'altwindow') then
winarr = values(i)
call lower(winarr)
elseif (keys(i).eq.'real') then
re_arr = values(i)
call lower(re_arr)
elseif (keys(i).eq.'imag') then
im_arr = values(i)
call lower(im_arr)
elseif (keys(i).eq.'phase_array') then
pc_arr = values(i)
call lower(pc_arr)
elseif (keys(i).eq.'pc_edge') then
pc_edge = values(i)
pc_caps = .true.
elseif (keys(i).eq.'pc_feff_path') then
ier = iff_eval_in(values(i),pc_path)
elseif (keys(i).eq.'pc_caps') then
call str2lg(values(i), pc_caps, ier)
elseif (keys(i).eq.'pc_full') then
call str2lg(values(i), pc_caps, ier)
pc_caps = .not.pc_caps
elseif (keys(i).eq.params(1)) then
x_arr = values(i)
call lower(x_arr)
elseif (keys(i).eq.params(2)) then
ier = iff_eval_dp(values(i),dx1)
dx2 = dx1
elseif (keys(i).eq.params(3)) then
ier = iff_eval_dp(values(i),dx1)
elseif (keys(i).eq.params(4)) then
ier = iff_eval_dp(values(i),dx2)
elseif (keys(i).eq.params(5)) then
ier = iff_eval_dp(values(i),xmin)
elseif (keys(i).eq.params(6)) then
ier = iff_eval_dp(values(i),xmax)
elseif (keys(i).eq.params(7)) then
ier = iff_eval_dp(values(i),xw)
elseif (keys(i).eq.params(8)) then
winnam = values(i)
call lower(winnam)
elseif (keys(i).eq.params(11)) then
ier = iff_eval_dp(values(i),xmout)
xm_set = .true.
else
messg = keys(i)(1:k)//' " will be ignored'
call warn(1,
$ ' *** '//myname//' : unknown keyword " '//messg)
end if
100 continue
c initialize fft work array (if not already done)
if (.not.wftset) then
call cffti(maxfft, wfftc)
wftset = .true.
end if
c
c get/resolve array names
c if name1 not given, inherit from x_arr, re_arr, or im_arr.
if (name1.eq.undef) then
jdot = index(x_arr,'.')
if (jdot.ne.0) name1 = x_arr(1:jdot-1)
endif
if (name1.eq.undef) then
jdot = index(re_arr,'.')
if (jdot.ne.0) name1 = re_arr(1:jdot-1)
endif
if (name1.eq.undef) then
jdot = index(im_arr,'.')
if (jdot.ne.0) name1 = im_arr(1:jdot-1)
endif
if (name1.eq.undef) then
call warn(2, ' '//myname//': can''t determine group name')
return
endif
call fixnam(name1, 1)
call lower(name1)
c evaluate all of the possible arrays
do 180 i = 1, maxpts
arr_x(i) = zero
arr_r(i) = zero
arr_i(i) = zero
arr_w(i) = zero
arr_p(i) = zero
180 continue
jxar = iff_eval(x_arr, name1, arr_x, npts_x)
jrea = iff_eval(re_arr, name1, arr_r, npts_r)
jima = iff_eval(im_arr, name1, arr_i, npts_i)
jwin = iff_eval(winarr, name1, arr_w, npts_w)
jpha = iff_eval(pc_arr, name1, arr_p, npts_p)
c
c for phase-corrections given a feff file:
if (pc_path .gt. 0) then
jpha = 999
call fefinp
jfeff = jpthff(u2ipth(pc_path))
ipos = 0
cc print*, ' pc : path = ', pc_path, pc_caps
if (pc_caps) then
do 220 i = 1, maxpts
xk = (i-1) * xgrid
call lintrp(qfeff(1,jfeff), thcaps(1,jfeff),
$ mffpts, xk, ipos, arr_p(i))
220 continue
else
do 223 i = 1, maxpts
xk = (i-1) * xgrid
call lintrp(qfeff(1,jfeff), thepha(1,jfeff),
$ mffpts, xk, ipos, arr_p(i))
223 continue
endif
else if((pc_edge .ne. blank) .and.
$ (pc_edge .ne. undef) ) then
jpha = 99
nptsxx = npts_x
if (jxar.lt.1) then
do 240 i = 1, maxpts
arr_x(i) = (i-1) * xgrid
240 continue
nptsxx = maxpts
endif
call feff_table_array(pc_edge,'caps',nptsxx,arr_x, arr_p)
endif
npts_p = npts_x
cc print*, ' im_arr = ', im_arr(1:20), jima, arr_i(1), arr_i(5)
c if the x-array has been given, the real/imag/window data should
c be re-interpolated onto an even x-grid starting at x=0.
if (jxar.ge.1) then
if (jrea.ge.1)
$ call zgrid_array(arr_x, npts_x, arr_r, npts_r, xgrid)
if (jima.ge.1)
$ call zgrid_array(arr_x, npts_x, arr_i, npts_i, xgrid)
if (jwin.ge.1)
$ call zgrid_array(arr_x, npts_x, arr_w, npts_w, xgrid)
if (jpha.ge.1)
$ call zgrid_array(arr_x, npts_x, arr_p, npts_p, xgrid)
endif
if ((jima.le.0).and.(jrea.le.0)) then
call warn(2, ' '//myname//': no real or imaginary array?')
return
endif
nxout = max(npts_r, npts_i)
cc print*, ' n = ', nxout, npts_x, npts_r, npts_i
if (npts_x.gt.0) nxout = min(npts_x,nxout)
if (npts_r.gt.0) nxout = min(npts_r,nxout)
if (npts_i.gt.0) nxout = min(npts_i,nxout)
c
c now generate the complex function for the fft
do 200 i = 1, maxfft
cinp(i) = dcmplx(arr_r(i), arr_i(i))
cout(i) = dcmplx(zero, zero)
200 continue
c do i = 1, 5
c print*, i, cinp(i)
c end do
c apply phase-correction, if requested
if (jpha.gt.0) then
call echo('doing phase corrected fft')
do 250 i = 1, maxfft
cinp(i) = cinp(i) * exp(cmi * arr_p(i))
250 continue
end if
c
c get window function if it wasn't alreary specified
cc print*, ' jwin ', jwin
if (jwin.le.0) then
call window(winnam,dx1,dx2,xmin,xmax,xgrid,maxpts,arr_w)
end if
c
c do the actual fft
cc print*, ' to xafsft '
call xafsft(maxfft,cinp,arr_w,xgrid,xw,wfftc,ifft,cout)
c
c default rmax_out = 10.d0 (unless set explicitly)
nyout = maxpts / 2
if ((xmout.eq.0).and.(.not.xm_set)) then
xmout= 30.d0
if (ifft.eq.1) xmout= 10.d0
endif
if (xmout.gt.0) nyout = 1 + (xmout / ygrid)
c output program variables:
c
c window array
c if an x-array has been supplied, interpolate the evenly-spaced
c window array used in the FT onto the provided x-array
if (jxar.ge.1) then
do 300 i = 1, maxpts
txx(i) = (i-1) * xgrid
300 continue
ipos = 0
do 310 i = 1, npts_x
call lintrp(txx, arr_w, maxpts, arr_x(i),
$ ipos, tmparr(i))
310 continue
call set_array(wintyp, name1, tmparr, npts_x, 1)
else
call set_array(wintyp, name1, arr_w, nxout, 1)
endif
c
c generate dp arrays from complex FT data
nyout = min(nyout,maxpts)
do 600 i = 1, nyout
txx(i) = ygrid * (i-1)
txr(i) = dble(cout(i))
txi(i) = dimag(cout(i))
txm(i) = sqrt(txr(i)*txr(i) + txi(i)*txi(i))
txp(i) = atan2(txi(i),txr(i))
if (i.gt.1) call pijump( txp(i),txp(i-1) )
600 continue
c x
cc print*,'fft: ', outtyp
call file_type_names(outtyp ,1, tnam)
call set_array(tnam, name1, txx, nyout, 1)
c mag
call file_type_names(outtyp, 4, tnam)
cc print*,'fft: ', tnam(1:20), nyout
call set_array(tnam, name1, txm, nyout, 1)
c phase
call file_type_names(outtyp, 5, tnam)
call set_array(tnam, name1, txp, nyout, 1)
c real
call file_type_names(outtyp, 2, tnam)
call set_array(tnam, name1, txr, nyout, 1)
c imag
call file_type_names(outtyp, 3, tnam)
call set_array(tnam, name1, txi, nyout, 1)
c scalars:
cc print*, ' fft set ', params(3), dx1
call setsca(params(3), dx1)
call setsca(params(4), dx2)
call setsca(params(5), xmin)
call setsca(params(6), xmax)
call setsca(params(7), xw)
call setsca(params(11), xmout)
call settxt(params(8), winnam)
return
c end subroutine iff_fft
end
subroutine zgrid_array(x, nx, y, ny, xgrid)
c
c interpolate x/y arrays onto even x-grid starting a x=0
c overwrites y array and ny
implicit none
include 'consts.h'
integer nx, ny
double precision x(*), y(*), ta(maxpts), xt, xgrid
integer nx1, nt, ipos, i
nx1 = min(nx, ny)
nt = 1 + x(nx1) / xgrid
nt = min(nt, maxpts)
ipos = 0
do 10 i = 1, nt
xt = (i-1) * xgrid
call lintrp(x, y, nx, xt, ipos, ta(i))
10 continue
ny = nt
do 20 i = 1, ny
y(i) = ta(i)
20 continue
do 30 i = ny + 1, maxpts
y(i) = 0
30 continue
return
end
|