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LCModel.f
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c To Do:
c Check for '<<<<<<<<<<<<<<<'
C
C
C ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
PROGRAM LCMODL
C
Cvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvv For user vvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvv
C
C LCModel license
C
C Copyright (c) 1992-2021, Stephen Provencher
C All rights reserved.
C
C Redistribution and use in source and binary forms, with or without
C modification, are permitted provided that the following conditions are met:
C
C 1. Redistributions of source code must retain the above copyright notice, this
C list of conditions and the following disclaimer.
C
C 2. Redistributions in binary form must reproduce the above copyright notice,
C this list of conditions and the following disclaimer in the documentation
C and/or other materials provided with the distribution.
C
C 3. Neither the name of the copyright holder nor the names of its
C contributors may be used to endorse or promote products derived from
C this software without specific prior written permission.
C
C THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
C AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
C IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
C DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE
C FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL
C DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR
C SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER
C CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY,
C OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
C OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
C
C^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^For user ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
CvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvFor user vvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvv
C
C
C LCMODL. Automatic estimation of metabolite concentrations from in vivo NMR
C spectra.
C The data spectrum is analyzed as a linear combination from a basis
C set of model in vitro spectra, with automatic corrections for
C phase, field inhomogeneity, eddy currents, background, and
C differences in 1/T2.
C
C
C To use this program, you need the following references:
C S.W. Provencher (1993) Magn. Reson. Med. 30, 672-679.
C (1993--2021) LCModel Users Manual.
C
C The first reference above is referred to as simply "MRM" in the comment
C statements here.
C In general, the comment statements are mainly for my use. You need the
C User's Manual and MRM.
C Comment statements for you are set off by 2 comment lines, the top with a
C string of "v" characters and the bottom with a string of "^", both with
C "For user" in the middle (as these comments are). Comments for you occur
C only in subprograms MYCONT, MYDATA, and MYBASI.
C
C^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ For user ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
C
C Input:
C
C On unit LCONTR (must be standard input):
C NAMELIST LCMODL.
C
C On unit LBASIS (file FILBAS) (in subprogram MYBASI):
C NAMELIST BASIS1
C NAMELIST BASIS
C Frequency-domain basis spectra from zero-filling
C (2*NUNFIL=NDATA COMPLEX values).
C
C On unit LRAW (file FILRAW) (in subprogram MYDATA):
C NAMELIST NMID
C Time-domain data (NUNFIL COMPLEX values)
C
C If DOECC or DOWS or UNSUPR, on unit LH2O (file FILH2O) (in subprogram
c MYDATA):
C NAMELIST NMID
C Time-domain non-H2O-suppressed data
C
C
C Output:
C
C If LPRINT>0, on unit LPRINT (file FILPRI):
C Detailed output for printing.
C
C If LCOORD>0, on unit LCOORD (file FILCOO):
C Output for possible subsequent external plot program.
C
C If LCOraw>0, on unit LCoraw (file FILCOr):
C Output of RAW data, after ECC, *FCALIB*TRAMP/VOLUME, correction for
C BRUKER=T or SEQACQ=T; corrections for phase & referencing shift.
C
C If LPS>0, on unit LPS (file FILPS):
C .PS file for PostScript printer.
C
C If LTABLE>0, on unit LTABLE (file FILTAB):
C short .TABLE file, containing only the 4 tables from 1-page output.
C
C
C The fit is to the real part of the spectrum obtained with zero filling.
C The spectra are rearranged; therefore, the analysis also works for
C PPM>PPMCEN.
c Old grid positions + NUNFIL.
c Rearrangement in CFFT_r and DCFFT_r, but not in CFFT or CFFTIN (since
c BASISF is not rearranged)
c SEQACC = T not tested.
c Had to redefine INCDIM, DELPPM, and test for INITIA 3.
C
C Fortran 77 extensions: COMPLEX*16, INCLUDE, NAMELIST,
C (Obsolete) Sun version (marked ! followed directly by Sun): Time, date
C IRIX Version (marked ! followed directly by IRIX): READONLY, TIME, DATE,
C UNKNOWN, ZEXP
c ***************************************************************************
C markers preceded by a !
c =======================
C Cyg: (formerly Cygwin g77 version) Intel version for MS Windows. License
c tests are skipped. It is assumed that a HASP envelope protects it.
c sun: g77 Sun cross-compiler (important to only leave this not commented out;
C its preparation will only comment out Linux preceded by ! and could
c otherwise produce the statement twice. The others comment out all
C lines with ! string, except its own).
c IRIX: IRIX
c OSF: DEC Fortran
c Linux: g77 PC Linux
c ***************************************************************************
C Version-dependent parts are marked with C!!!!...
C
C Extra tests (COMMENTed out):
C !CT1: Checks (quadratic) convergence with exact data from previous fit
C when ISTAGE=1.
C !CT2: As !CT1, but for ISTAGE=2.
C
c LDUMP(1) = T to dump weights, etc, for phased-array averaging in AVERAGE.
c (2) = T to dump details of gaps and baseline regions on ppm-axis.
c (3) = T to dump compacted lines of CONTROL file.
c (4) = T & SUBBAS=T & NEACH=99 to dump ratios of peak areas to Concs to
c check normalization and scaling of simulated basis spectra.
c (5) = T to dump the real part of basis around WSPPM in AREABA.
c
INCLUDE 'lcmodel.inc'
external ilen
logical iok
data nanalyses_done/0/, nvoxels_done/0/, nvoxels_done_in/0/
chsubp = 'MAIN'
version_lcm = '6.3-1N'
lversion_lcm = ilen(version_lcm)
VERSIO='LCModel (Version ' // version_lcm(:lversion_lcm) //
1 ') Copyright: S.W. Provencher.' //
2 ' Ref.: Magn. Reson. Med. 30:672-679 (1993).'
C -------------------------------------------------------------------------
C Get changes to Control Variables.
C -------------------------------------------------------------------------
CALL MYCONT ()
C!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
c Uncomment the following to initialize license KEYs and other Control
c Parameters for Frahm.
c
c include 'frahm.inc'
c
C!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
C
C -------------------------------------------------------------------------
c Load ZERO_VOXEL array, which has values of T for zero voxels.
c Skip this if BASCAL=T.
C -------------------------------------------------------------------------
if (.not.bascal) then
call check_zero_voxels ()
C ----------------------------------------------------------------------
c IAVERG >= 1 to call AVERAGE to average series of "voxels" in CSI
c format in DATAT (as in phased-array or Philips or Elscint
c series of scans) and then set control parameters for
c single-voxel analysis.
C ----------------------------------------------------------------------
if (iaverg .ge. 1) call average ()
end if
if (lcsi_sav_1 .eq. 12) then
if (lcsi_sav_2 .ne. 13) go to 801
open (12, file=filcsi_sav_1, status='old', err=801)
open (13, file=filcsi_sav_2, status='old', err=801)
read (12, 5030, err=801, end=801) nvoxels_done, nanalyses_done,
1 ioffset_current
5030 format (3i5)
nvoxels_done_in = nvoxels_done
ioffset_current_in = ioffset_current
if (nanalyses_done .gt. 0) read (12, 5040, err=801, end=40)
1 degppm, degzer, dgppmn, dgppmx,
2 sddegp, sddegz, shifmn, shifmx
5040 format (1p5e16.6)
else
nxoxels_done_in = 0
nanalyses_done = 0
ioffset_current_in = 0
end if
40 IF (Lcsv .GT. 0 .and. FILcsv .NE. ' ') then
if (nanalyses_done .le. 0) then
OPEN (Lcsv, FILE=FILcsv, STATUS='UNKNOWN', err=802)
else
OPEN (Lcsv, FILE=FILcsv, STATUS='OLD', err=802)
do 30 jline = 1, 9999
5020 format (a)
read (lcsv, 5020, err=803, end=35) chline
30 continue
35 backspace lcsv
go to 50
end if
end if
C -------------------------------------------------------------------------
C Main loop for all analyses of all voxels.
c Dimensions ND* I* have been checked and ordered in MYCONT
c Round up or down to put i*_center closest to the overall center.
C -------------------------------------------------------------------------
50 center_whole = float(ndrows + 1) / 2.
i1 = (irowst + irowen) / 2
i2 = (irowst + irowen + 1) / 2
if (abs(float(i1) - center_whole) .lt.
1 abs(float(i2) - center_whole)) then
irow_center = i1
else
irow_center = i2
end if
center_whole = float(ndcols + 1) / 2.
i1 = (icolst + icolen) / 2
i2 = (icolst + icolen + 1) / 2
if (abs(float(i1) - center_whole) .lt.
1 abs(float(i2) - center_whole)) then
icol_center = i1
else
icol_center = i2
end if
single_voxel = max0(ndslic, ndrows, ndcols) .eq. 1
noffset = max0(irowen - irow_center, irow_center - irowst,
1 icolen - icol_center, icol_center - icolst)
C -------------------------------------------------------------------------
c If there is only one voxel (NOFFSET=0), then force an analysis by
c setting ZERO_VOXEL(1)=F (and let LCModel abort if only voxel really
c is zero).
C -------------------------------------------------------------------------
if (noffset .le. 0) zero_voxel(1) = .false.
voxel1 = .true.
do 100 ioffset = ioffset_current_in, noffset
if (.not. voxel1) then
rewind lraw
lraw_at_top = .true.
IF (filh2o .ne. ' ') rewind lh2o
end if
if (ioffset .gt. ioffset_current_in) nvoxels_done_in = 0
ivoxel = 0
do 110 idslic = 1, ndslic
do 120 idrow = 1, ndrows
do 130 idcol = 1, ndcols
ivoxel = ivoxel + 1
ir = iabs(idrow - irow_center)
ic = iabs(idcol - icol_center)
iok = (ir .eq. ioffset .and. ic .le. ioffset) .or.
1 (ir .le. ioffset .and. ic .eq. ioffset)
skip_voxel = .not.iok .or.
1 idrow .lt. irowst .or.
2 idrow .gt. irowen .or.
3 idcol .lt. icolst .or.
4 idcol .gt. icolen .or.
5 idslic .ne. islice .or.
6 zero_voxel(ivoxel) .or.
7 ivoxel .le. nvoxels_done_in
do 140 j = 1, nvoxsk
skip_voxel = skip_voxel .or.
1 (idrow .eq. irowsk(j) .and.
2 idcol .eq. icolsk(j))
140 continue
call restore_settings ()
C
C -------------------------------------------------------------
c Open output files.
C -------------------------------------------------------------
call open_output ()
c
C -------------------------------------------------------------
if (.not.skip_voxel) then
c ----------------------------------------------------------
C Load changes to Control Variables in array CHANGE for
c later output.
C ----------------------------------------------------------
CALL LOADCH ()
c
C ----------------------------------------------------------
C Initialize global quantities for later use.
C DELPPM(JY) = PPM - PPMCEN on the frequency grid.
C ----------------------------------------------------------
CALL INITIA ()
c
end if
C -------------------------------------------------------------
C Get DATAT = raw time-domain data.
C -------------------------------------------------------------
if (.not.bascal) CALL DATAIN ()
voxel1 = .false.
lraw_at_top = .false.
if (skip_voxel) go to 130
if (lcsi_sav_1 .eq. 12) then
nanalyses_done = nanalyses_done + 1
nvoxels_done = ivoxel
ioffset_current = ioffset
rewind 12
write (12, 5030, err= 143)
1 nvoxels_done, nanalyses_done, ioffset_current
go to 145
143 call errmes (1, 4, chsubp)
end if
145 initialize_solve = .true.
C -------------------------------------------------------------
C BASIST(JDATA,JMETAB) = time-domain basis vectors (COMPLEX).
C -------------------------------------------------------------
CALL MYBASI (1)
c
C -------------------------------------------------------------
C Compute NCOMPO and LCOMPO for combinations of metabolites.
C -------------------------------------------------------------
CALL COMBIS ()
C
C -------------------------------------------------------------
C Preliminary analysis to get starting estimates for the phase
C corrections and the referencing shift in the
c frequency-domain data.
C -------------------------------------------------------------
CALL STARTV (1)
C -------------------------------------------------------------
C Repeat Prel with fewer metabolites. Typically, L20 & L09
c are omitted in CHECK_CHLESS. This is skipped when
c NCHLES <= 0 (default in Block Data).
C -------------------------------------------------------------
call check_chless ()
if (omit_chless) then
CALL MYBASI (1)
CALL COMBIS ()
CALL STARTV (2)
end if
C
C -------------------------------------------------------------
C Analyses with Regula Falsi searches for ALPHAB and ALPHAS
C with PROB1 between PRMNMX(1,1) and PRMNMX(2,1).
C -------------------------------------------------------------
IF (DOFULL) THEN
CALL MYBASI (2)
CALL COMBIS ()
CALL TWOREG ()
END IF
C
C -------------------------------------------------------------
C Final output.
C -------------------------------------------------------------
CALL FINOUT ()
if (.not.single_voxel) call update_priors ()
130 continue
120 continue
110 continue
100 continue
if (lcsv .gt. 0) close (lcsv)
if (lcsi_sav_1 .eq. 12) then
rewind 12
nanalyses_done = 0
write (12, 5030) nvoxels_done, nanalyses_done, ioffset_current
close (12)
close (13)
end if
stop
801 call errmes(1, -4, chsubp)
802 call errmes(2, -4, chsubp)
803 call errmes(3, -4, chsubp)
END
C
C
C ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
BLOCK DATA
INCLUDE 'lcmodel.inc'
C
C!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
DATA RRANGE/1.E37/
c -----------------------------------------------------------------------
c DRANGE = SQRT(big number), because it can be squared.
c -----------------------------------------------------------------------
DATA DRANGE/1.D153/
DATA CCNTRL/.FALSE./
C!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
C
c ------------------------------------------------------------------------
c The ordering of the Metabolite Names for the Cho & Cr families in
c CHCOMB below must be that in COMBIS and in the tests for NAMREL in
c FINOUT.
c ------------------------------------------------------------------------
DATA change/mlines*' ', mlines*' '/,
1 chbcal/' '/, chcali/mmetab*' '/, chcol/'-'/,
1 CHCOMB/'GPC+PCh', 'GPC+Cho', 'PCh+Cho', 'Cho+GPC+PCh',
1 'NAA+NAAG', 'Ins+Glyc', 'mI+Glyc', 'Ins+Gly',
1 'mI+Gly', 'Cr+PCr', 'Cre+PCr', 'Glu+Gln',
1 'Lip13a+Lip13b', 'MM14+Lip13a+Lip13b+MM12',
1 'MM09+Lip09', 'MM20+Lip20', MPMET16*' '/,
1 chcom2/mpmet*' '/, chdate/' '/,
1 CHEXT2/MMETAB*' '/, chgam/'gamma'/, chgrsh/mgroup_shift*' '/,
1 CHKEEP/MMETAB_extra*' '/, chless/'L09', 'L20', mmeta2*' '/,
1 chlsha/mmetab*' '/, chmore/'L13'/,
1 chnols/'Lac', 'Ala', mmet_ex2*' '/,
1 chnot1/'Acn', 'Act', 'Bet', 'bHb', 'Car',
2 'Cit', '-CrCH2','Eth', 'Fuc', 'GABA',
3 'Gcn', 'Gcr', 'Glc', 'Gly', 'Glyc',
4 'Gua', 'Ilc', 'Leu', 'Lip20', 'MM12',
5 'MM14', 'MM17', 'MM20', 'NAAG', 'Pal',
6 'Pgc', 'Pyr', 'Scyllo','Suc', 'notTau',
7 'Thr', 'TMPO', 'Val', mmet_ex33*' '/,
1 chnot2/'Lip13c', 'Lip13d', 'Lip13e', mmet_ex3*' '/
1 CHOMIT/MPMET*' '/
DATA CHPMET/
1 'Acn', 'Act', 'Ala',
2 'Asp', 'Bet', 'bHb',
3 'Car', 'Cho', 'Cit',
4 'Cr', 'Cys', 'Eth',
5 'Fuc', 'GABA', 'Gcn',
6 'Gcr', 'Glc', 'Gln',
7 'Glu', 'Glyc', 'GPC',
8 'Gua', 'ILc', 'Ins',
9 'Lac', 'Leu', 'NAA',
T 'NAAG', 'PAl', 'PCh',
1 'Pgc', 'Pyr', 'Scyllo',
2 'Suc', 'Tau', 'Thr',
3 'TMPO', 'Val', 'PCr',
4 'Cre', 'Gly', 'mI',
5 '-CrCH2', 'Lip20', 'MM12',
6 'MM14', 'MM17', 'MM20',
7 'Lip13a', 'Lip13b', 'Lip13c',
8 'Lip13d', 'Lip13e', 'MM09',
9 'Lip09', MPME55*' '/
c -------------------------------------------------------------------------
c If CHRATO is changed below, then NORATO, NRATIO, etc, may have to be
c adjusted in assignments according to SPTYPE in MYCONT and liver-1.inc
c and lipid-1.inc.
c .286+-.126 below corresponds to GSH/Gln=.4+-.3
c -------------------------------------------------------------------------
DATA chrati/mmetab*' '/,
1 chrato/
1 'Lip09/Lip13* = .267 +- .1 +WT= MM12',
1 'Lip20/Lip13* = .15 +- .07 +WT= MM12',
1 'MM20/MM09* = 1.5 +- .375 +WT= Lip09*',
1 'MM12/MM09* = .3 +- .1 +WT= Lip09*',
1 'MM14/MM09* = .75 +- .45 +WT= Lip09*',
1 'MM17/MM09* = .375 +- .3 +WT= Lip09*',
1 '-CrCH2/totCr = .1 +- .25',
1 'Asp/Big3 = .05 +- .05',
1 'GABA/Big3 = .03 +- .03',
1 'Glc/Big3 = .03 +- .03',
1 'Scyllo/Big3 = .01 +- .01',
1 'Tau/Big3 = .05 +- .05',
1 'GSH/Gln+GSH = .286 +- .126',
1 mmet13*' '/,
1 chratw/mmetab*' '/,
1 chrow/'_'/, CHSDSH/'NAA', 'NAAG', 'Cho', MMETA3*' '/,
1 CHSDT2/MMETAB*' '/, chsim/mmetab*' '/
data chsimu/
1 'Lip13a @ 1.28 +- .01 FWHM= .15 < .2 +- .035 AMP= 2.',
1 'Lip13b @ 1.28 +- .01 FWHM= .089 < .09 +- .035 AMP= 2.',
1 'Lip13c @ 1.30 +- .01 FWHM= .089 < .09 +- .035 AMP= 2.',
1 'Lip13d @ 1.26 +- .01 FWHM= .089 < .09 +- .035 AMP= 2.',
1 'Lip09 @ .89 +- .02 FWHM= .14 < .19 +- .035 AMP= 3.',
1 'MM09 @ .91 +- .02 FWHM= .14 < .17 +- .015 AMP= 3.',
1 'Lip20 @ 2.04 +- .005 FWHM=.15 < .2 +- .025 AMP=1.33
1 @ 2.25 FWHM=.15 AMP=.67 @ 2.8 FWHM=.2 AMP=.87',
1 'MM20 @ 2.08 +- .005 FWHM=.15 < .18 +- .01 AMP=1.33
1 @ 2.25 FWHM=.2 AMP=.33 @1.95 FWHM=.15 AMP=.33
1 @ 3. FWHM=.2 AMP=.4',
1 'MM12 @ 1.21 +- .01 FWHM= .15 < .2 +- .02 AMP= 2.',
1 'MM14 @ 1.43 +- .02 FWHM= .17 < .2 +- .02 AMP= 2.',
1 'MM17 @ 1.67 +- .03 FWHM= .15 < .17 +- .02 AMP= 2.',
1 '-CrCH2 @ 3.93 +- 0. FWHM= -9. < 0. +- 0. AMP= -2.',
1 'Gua @ 3.78 +- 0. FWHM=-9.<0. +- 0. AMP=2.',
1 'Glyc @ 3.55 +- 0. FWHM=-9.<0. +- 0. AMP=2.',
1 mmet14*' '/,
1 chslic/'sl'/,
1 CHUSE1/'NAA', 'Cr', 'GPC', 'Glu', 'Ins', 'Lac', 'Glc',
1 'Gln', 'NAAG', 'Tau', 'Asp', 'Ala', 'GABA', 'Scyllo',
1 MMET_ex14*' '/,
1 FILBAS/' '/, FILCOO/' '/, filcor/' '/,
1 filcsi_sav_1/' '/, filcsi_sav_2/' '/, filcsv/' '/,
1 FILH2O/' '/, FILPS/' '/, FILPRI/' '/, FILRAW/' '/,
1 FILTAB/' '/, NAMEAC/MMETAB*' '/, NAMREL/'Cr'/,
1 norato/mmetab*' '/,
1 OWNER/' '/, ownout/' '/, PGNORM/' '/, savdir/' '/,
1 sptype/' '/, srch2o/' '/, srcraw/' '/,
1 SYNUS1/'GPC','PCh', 'GPC','Cho', 'PCh','Cho',
1 'Ins','mI', 'Glyc','Gly', 'Cr','Cre',
1 MPMET6*' ', MPMET6*' '/
1 TITLE/' '/, title_line/2*' '/, wsmet/'Cr'/
data power/2.d0, 1.d0, 1.5d0/
DATA iareaw/2/,
3 iauto/1/, iaverg/0/, icolen/1/, icolsk/mvoxsk*0/, icolst/1/,
3 idgppm/-1/, IDUMP/MSTAGE*1/,
3 IETCOU/3/, imethd/0/, INCSID/1/, INCSMX/15/,
3 ioffset_current_in/0/,
3 IPAGE2/1/, ipdump/0/, ipowph/6/, ipowrg/0/, irowen/1/,
3 irowsk/mvoxsk*0/, irowst/1/, ISDBOL/15/,
3 ISHIFW/0/, islice/1/,
3 ISTAGO/0/, iter_dump/-1/,
3 KEY/MKEY*0/, LBASIS/3/, LCONTR/5/, lcontr_scratch/29/,
3 LCOORD/0/, lcoraw/0/, lcsi_sav_1/0/, lcsi_sav_2/0/, lcsv/0/,
3 LDWFFT/0/, lett/0/, LH2O/2/, LINCHG/2*0/, LINERR/0/,
3 linerr_mycont/0/,
3 LINETC/0/, LINTBL/0/, LPRINT/0/, LPS/8/, LRAW/1/,
3 LTABLE/0/, LWFFT/0/,
3 MDALPB/12/, mdegp3/41/,
3 MERMES/9000/, MFNDAL/25/, MINTER/3*1/,
3 MITER/20, 40, 30/, mnsamp/9/, mpower/1/,
3 MREPHA/3, 0/, n1hmet/3/, nback/75, 50/, nbas_ccf/10/,
3 nbckmn/6/, ncalib/0/, nchgam/5/, nchles/0/, nchlin/35, 49/,
3 NCOMBI/16/, ndcols/1/, NDEGZ/36, 4/,
3 NDGPPM/21, 3/, ndrows/1/, ndslic/1/,
3 NEACH/0/, nermes/0/, NERROR/MMERM9*0/,
3 nextr/2*0/, NEXT2/0/, ngau/mmetab*1/, ngrsh/0/,
3 ninfl/2*0/, NKEEP/0/, nlin/0/,
3 nlshap/0/, nnolsh/0/,
3 nnot1/33/, nnot2/3/, nnorat/0/, NOMIT/0/,
3 npar/0/, npower/mmetab*0/, nratio/13/,
3 nratio_used/0/, NREFPK/1, 3/,
3 NRF2MN/2/, NSDSH/3/, NSDT2/0/, NSHIFT/8/, NSIDMN/5/,
3 NSIDMX/11/, nsimul/13/, NSUBTK/2/, ntitle/2/,
3 NUNFIL/2048/, NUSE1/5/, nvoxsk/0/,
3 nwsend/50/, nwsst/10/
DATA absval/.false./, accept_alpbmn/.false./,
4 accept_step2/.false./,
4 areaba_orig_basisf/.true./, asymlp/.false./,
4 badref/.false./, bascal/.false./,
4 basout/.false./, biglip/.false./,
4 chksim/.true./, conc3f/.true./,
4 DOECC/.FALSE./, DOFULL/.TRUE./,
4 DOREFS/.FALSE., .TRUE./,
4 dowatr/.true./, dows/.false./,
4 DOZERO/2*.FALSE., .TRUE./, eccdon/.false./, endpha/.false./,
4 fixshf/.false./, forecc/.false./,
4 gauss_rt2/.true./, gshgua/.true./, LANDSC/.TRUE./,
4 ldump/10*.false./, lcy_skip/my*.false./,
4 nobase/.false./, nobasi/.false./,
4 onlyco/.false./, QUICK/.FALSE./,
4 reflac/.FALSE./, roomt/.false./, scafwh/.false./,
4 scasim/.true./, sidump/mmetab*.false./,
4 sitayl/mmetab*.false./, skip_step3/.false./,
4 solgrd/.true./, smtail/.true./,
4 SUBBAS/.FALSE./, unsupr/.false./,
4 useany/.FALSE./, useglc/.FALSE./, usemxb/.true./,
4 USINFL/.TRUE./, VITRO/.FALSE./, wsdone/.false./,
4 year4d/.true./
DATA ALEXT2/MMETAB*0./, ALPBMN/1.7D-3/, ALPBMX/.84D0/,
5 ALPBPN/.0021/,
5 ALPBST/.0025/, alphab_dump/-1./, alphas_dump/-1./,
5 ALPSMN/.1D0/, ALPSMX/2.D3/, ALPSST/10.0001/,
5 ALSDSH/2*.002, .008, MMETA3*0./, ALSDT2/MMETAB*0./,
5 area_met_norm/0./,
5 atth2o/.7/, attmet/1./, black/3*0./, bwtolr/.001/,
5 conc_expect/mmetab*0./,
5 CONREL/1./, COSMIN/3*1.E-2/, ddegp3/5./, DDGPMQ/1., 1./,
5 DDGZMQ/3., 3./, DEEXT2/2./, DEGMAX/12.5, 13./,
5 DEGPPM/0./, DEGZER/0./, DELTAT/5.E-4/, DESDSH/.004/,
5 DESDT2/.4/, DFLDMQ/.1/, DGPPMN/-30./, DGPPMX/30./,
5 dkngam/.35/, DKNTMN/.15, .6/, dkntmn_standard/.075/,
5 DSHPAT/.05,.1, 2*0./, echot/-1./, exrati/mmetab*-1./,
5 EXRT2/MMETAB*2./, fcalib/1./, fcsum/1.e-3/, FH2OMX/.25/,
5 fmain_power/.6/, fother_power/.1/,
5 frepha/.5/, FSTPMQ/5./, FWHH2O/.4/, FWHMBA/.013/,
5 fwhmmn/.1/, fwhmmx/.15/,
5 fwhmsm/-1./, FWHMST/.04/, hifmm/190./,
5 hwdwat/1., 2./, hzpgam/90., 210./,
5 HZPPPM/84.47/, HZREF/MREFPK*0., MREFPk*0./,
5 PAGEHT/27.9/, PAGEWD/21./, PHITOT/2*0./,
5 PMQST/3*1./, PMQSTL/3*.6/, PNALPB/9./, ppmbas/.1, .2/,
5 PPMCEN/4.65/, PPMEND/9999./, ppmend_phalip/-1./,
5 ppmgap/mgap*1.e37, mgap*1.e37/, ppmh2o/4.65/
c -------------------------------------------------------------------------
c With PPMMET below:
c -CrCH2 is omitted if the CH3 peak around 3ppm is not included.
c MM12 MM14 MM17 MM20 MM09 require MM09 and baseline down to 0.61.
c However, these are relaxed as much as possible in MYBASI if
c TE <= TEMM (typically 99.99), with error message if PPMEND > .6, so
c that they (especially MM20) can fit under NAA peak, etc.
c
c Lip* are not excluded if PPMEND>0.6, since (especially mobile) lipids
c can still be present, even at long TE.
c Changes below must be also made in MYBASI.
c -------------------------------------------------------------------------
DATA PPMMET/
1 2.27,2.17,2.27,2.17, 1.97,1.87,1.97,1.87, 1.57,1.29,1.57,1.29,
2 2.91,2.59,2.91,2.59, 3.31,3.21,3.31,3.21, 1.26,1.09,1.26,1.09,
3 3.71,2.35,3.71,2.35, 3.25,3.22,3.22,3.19, 2.71,2.49,2.71,2.49,
4 3.92,3.89,3.03,3.00, 3.71,3.05,3.71,3.05, 1.29,1.01,1.29,1.01,
5 1.31,1.09,1.31,1.09, 3.17,2.10,3.17,2.10, 3.81,3.59,3.81,3.59,
6 3.99,3.09,3.99,3.09, 3.84,2.99,3.84,2.99, 3.91,3.59,2.65,2.01,
7 3.84,3.59,2.51,2.26, 3.84,3.49,3.84,3.49, 3.25,3.22,3.22,3.19,
8 3.83,3.73,3.83,3.73, 1.09,0.79,1.09,0.79, 3.59,3.56,3.56,3.51,
9 1.41,1.21,1.41,1.21, 1.81,0.79,1.01,0.79, 2.63,2.55,2.01,2.01,
T 2.81,2.45,2.31,2.01, 3.99,2.99,3.99,2.99, 3.25,3.22,3.22,3.19,
1 1.31,1.01,1.31,1.01, 2.43,2.33,2.43,2.33, 3.40,3.30,3.40,3.30,
2 2.45,2.35,2.45,2.35, 3.61,3.06,3.61,3.06, 1.41,1.19,1.41,1.19,
3 3.95,3.85,3.78,3.68, 1.21,0.79,1.21,0.79, 3.92,3.89,3.03,3.00,
4 3.92,3.89,3.03,3.00, 3.84,3.49,3.84,3.49, 3.59,3.56,3.56,3.51,
5 3.03,3.00,3.03,3.00, 2.31,1.11,2.31,1.11, 1.25,0.61,1.25,0.61,
6 1.50,0.61,1.50,0.61, 1.75,0.61,1.75,0.61, 2.31,0.61,2.31,0.61,
7 1.50,1.11,1.50,1.11, 1.50,1.11,1.50,1.11, 1.50,1.11,1.50,1.11,
8 1.50,1.11,1.50,1.11, 1.50,1.11,1.50,1.11, 1.20,0.61,1.20,0.61,
9 1.20,0.61,1.20,0.61,
T MPME55*0., MPME55*0., MPME55*0., MPME55*0./
DATA PPMPOS/-1.E6, 1.E6/,
5 PPMREF/4.65, MREFP1*0.,
5 2.01, 3.03, 3.22, 3.56, MREFP4*0./,
5 ppmsep/mgap*1.e37/,
5 PPMSHF/1.E37/, ppmsig/1.e9, -1.e9/, PPMST/-9999./,
5 ppmst_phalip/7./,
5 ppm_truncate_max/-999./, ppm_truncate_min/999./,
5 ppm_water_range/1./, ppm_water_tol/.08/,
5 PRMNMX/.02,.08, .2,.5, .02,.08/, PTLABL/7.8/,
5 PTOUTP/7.8/, PTTITL/11./, PTVERS/9./, RALIMN/1.02/,
5 RALINC/2./, r_areaba/20./, ratipm/4./, RBACKG/6., 2.5/,
5 rbasmx/2*.25/, RCONVR/3*1.E-3/,
5 RDALPB/2./, rfwbas/10./, RFWHCC/.5/, RFWHM/1.8/,
5 rfwhmst_ccf/1.5/, RFWHST/.5/,
5 RGBBOL/2*0., .999/, rgberr/.999, 2*0./,
5 RGBLIN/.999, 17*0./, rgbrat/.999, 2*0./,
5 RHLABL/1.2/, RHOUTP/1.3/, RHTITL/1.5/, RHVERS/2./,
5 RINCRS/3*1.E-5/, rincsh/.5/, rlesmo/.35/, rlrntz/1./,
5 RMQDEC/3*.5/, RMQINC/6*4./, RPENMX/1.00001/,
5 RPMQMN/3*1./, rpowmq/.1/, RRT2MQ/.1/, rsdgp3/1.3/,
5 rsdsam/2.5, 1.5, 3./, rsdsmq/.125/,
5 RSHFMQ/.025/, RSTPMN/3*0./,
5 RSTPMX/3*1./, rt2min/mmetab*0./,
5 RWFONT/.62/, SDDEGP/20./, SDDEGZ/999./,
5 sdgrsh/mgroup_shift*0./, SDMSHF/.02/, sdrati/mmetab*0./,
5 sdshmn/.002/, sdshmx/.004/, SDSMOO/.01, .02, .03, .01/,
5 SHIFMN/-.3, -.1/, SHIFMX/.3, .3/, siamp/mmet_mgau*0./,
5 sifwex/mmetab*0./, sifwmn/mmet_mgau*0./, sifwsd/mmetab*0./,
5 sippm/mmet_mgau*999./, sisdsh/mmetab*-1./,
5 temm/99.99/, THRLIN/.1/,
5 wconc/35880./, WDLINE/.06, .01, .005, .01, .04, .005/,
5 wsppm/3.027/, XLEFT/1.3/,
5 XRIGHT/1.3/, XSTEP/.2/, XTRPMX/2./, YBOTT/1.3/, YTOP/1.5/
END
C
C
C ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
C subroutine y2k !OSF
C INCLUDE 'lcmodel.inc' !OSF
C character chstr*40 !OSF
c
C CALL IDATE (KNUM(2), KNUM(1), KNUM(3)) !OSF
C CALL DATE (CHSTR) !OSF
C if (year4d) then !OSF
C chdate(1:7) = chstr !OSF
C if (knum(3) .lt. 99) then !OSF
C knum(3) = knum(3) + 2000 !OSF
C end if !OSF
C write (chstr, 5100) knum(3) !OSF
C 5100 format (i4) !OSF
C chdate(8:11) = chstr !OSF
C CALL TIME (CHSTR) !OSF
C CHDATE(15:19)=CHSTR !OSF
C else !OSF
C CHDATE(1:9)=CHSTR !OSF
C CALL TIME (CHSTR) !OSF
C CHDATE(13:17)=CHSTR !OSF
C end if !OSF
C end !OSF
C
C
C ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
C subroutine y2k !IRIX
C INCLUDE 'lcmodel.inc' !IRIX
C character chstr*40 !IRIX
c
C CALL IDATE (KNUM(2), KNUM(1), KNUM(3)) !IRIX
C CALL DATE (CHSTR) !IRIX
C if (year4d) then !IRIX
C chdate(1:7) = chstr !IRIX
C if (knum(3) .lt. 99) then !IRIX
C knum(3) = knum(3) + 2000 !IRIX
C end if !IRIX
C write (chstr, 5100) knum(3) !IRIX
C 5100 format (i4) !IRIX
C chdate(8:11) = chstr !IRIX
C CALL TIME (CHSTR) !IRIX
C CHDATE(15:19)=CHSTR !IRIX
C else !IRIX
C CHDATE(1:9)=CHSTR !IRIX
C CALL TIME (CHSTR) !IRIX
C CHDATE(13:17)=CHSTR !IRIX
C end if !IRIX
C end !IRIX
C
C
C ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
SUBROUTINE MYCONT ()
C
Cvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvv For user vvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvvv
C
C Inputs changes to Control Variables.
C If your compiler doesn't accept NAMELIST, then you will have to modify this
C subprogram to use only standard I/O statements.
C Below is illustrated how you can make your own special-purpose
c modifications to input data. In the example below, if QUICK has been
C input .TRUE., then other Control Variables are changed to force the
C fastest possible (but crude) analysis.
C
C^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ For user ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
C
INCLUDE 'lcmodel.inc'
external ilen
parameter (mch_line_long=mchsimul+12)
CHARACTER LINE*(mch_line_long)
logical is_sptype, standard_refs
include 'nml_lcmodl.inc'
include 'nml_lcmodel.inc'
CHSUBP='MYCONT'
C -------------------------------------------------------------------------
c Preliminary default settings based on preliminary reading of Namelist.
c SPTYPE = 'version5 will be used after 2nd Namelist read (to overwrite
c earlier settings)
c These settings are dependent on the Block data
c settings of CHRATO, NRATIO, etc.
c Copy LCONTR to LCONTR_SCRATCH, since Cygwin g77 (& NAG90) cannot rewind
c STDIN.
C -------------------------------------------------------------------------
open(lcontr_scratch, status='scratch')
5104 format(a)
do 104 jline = 1, 9999
read(lcontr, 5104, end=105) line
llen = ilen(line)
write(lcontr_scratch, 5104) line(1:llen)
104 continue
105 rewind lcontr_scratch
READ (LCONTR_SCRATCH, NML=LCMODL, end=801, err=802)
c -------------------------------------------------------------------------
c At long TE, delete ratio prior for GSH/(Gln+GSH), which can get larger
c than normal.
c -------------------------------------------------------------------------
if (echot .gt. 49.) nratio = 12
c -------------------------------------------------------------------------
c For high fields, reset Lip* & MM* to sharper values.
c Also remove ratio constraint on Tau (assuming rodent).
c This assumes that HZPPPM or HIFMM will not be set in any of the *.inc
c files below.
c -------------------------------------------------------------------------
if (hzpppm .gt. hifmm) then
chsimu(1)= 'Lip13a @ 1.28 +- .01 FWHM= .05 < .07 +- .02
1 AMP= 2.'
chsimu(2)= 'Lip13b @ 1.28 +- .01 FWHM= .029 < .03 +- .02
1 AMP= 2.'
chsimu(3)= 'Lip13c @ 1.30 +- .01 FWHM= .029 < .03 +- .02
1 AMP= 2.'
chsimu(4)= 'Lip13d @ 1.26 +- .01 FWHM= .029 < .03 +- .02
1 AMP= 2.'
chsimu(5)= 'Lip09 @ .89 +- .02 FWHM= .05 < .07 +- .02
1 AMP= 3.'
chsimu(6)= 'MM09 @ .91 +- .02 FWHM= .05 < .06 +- .01
1 AMP= 3.'
chsimu(7)= 'Lip20 @ 2.04 +- .005 FWHM=.05 < .07 +- .02
1 AMP=1.33 @ 2.25 FWHM=.05 AMP=.67
2 @ 2.8 FWHM=.07 AMP=.87'
chsimu(8)= 'MM20 @ 2.08 +- .005 FWHM=.05 < .06 +- .01
1 AMP=1.33 @ 2.25 FWHM=.07 AMP=.33
2 @1.95 FWHM=.05 AMP=.33 @ 3. FWHM=.07 AMP=.4'
chsimu(9)= 'MM12 @ 1.21 +- .01 FWHM= .05 < .07 +- .02 AMP= 2.'
chsimu(10)= 'MM14 @ 1.43 +- .02 FWHM= .06 < .07 +- .02 AMP= 2.'
chsimu(11)= 'MM17 @ 1.67 +- .03 FWHM= .05 < .06 +- .02 AMP= 2.'
nnorat= 1
norato(1)= 'Tau'
end if
if (nunfil .lt. 64) call errmes (12, 4, chsubp)
call remove_blank_start (sptype)
if (nchgam .gt. 0 .and. chgam .ne. ' ' .and.
1 dkngam .gt. 0. .and. nchgam .le. mchgam .and.
2 sptype .eq. ' ') then
if (index(filbas, chgam(1:nchgam)) .gt. 0 .and.
1 hzpppm .ge. hzpgam(1) .and. hzpppm .le. hzpgam(2))
2 dkntmn(1) = dkngam
end if
call toupper_lower (.false., sptype)
is_sptype= .false.
if (sptype(:3) .eq. 'csf') then
is_sptype= .true.
nnorat = 5
norato(1) = 'Asp'
norato(2) = 'GABA'
norato(3) = 'Glc'
norato(4) = 'Scyllo'
norato(5) = 'Tau'
nratio = 13
reflac = .true.
useglc = .true.
end if
if (sptype(:6) .eq. 'nulled') then
is_sptype= .true.
badref = .true.
incsmx = 1
namrel = 'Lip13a+Lip13b'
nobasi = .true.
nratio = 6
nrefpk(2) = 2
nsidmn = 1
nsidmx = 1
nsimul = 11
ppmref(1,2) = 1.28
ppmref(2,2) = 0.90
vitro = .true.
end if
if (sptype(:5) .eq. 'tumor') then
c ----------------------------------------------------------------------
c BADREF=T will use every metabloite in Prel, but only those with
c NUSE1 & CHUSE1 will be used to determine Prel FWHMST, which
c determines NSIDES. Must have NUSE1>0 to determine NSIDES. Can
c only have NUSE1=0 when lineshape is not used, as with liver, etc.,
c where NOBASI=T.
c CHRATO & NRATIO must be adjusted below if there is any change of
c these in BLOCK DATA.
c ----------------------------------------------------------------------
is_sptype= .true.
badref = .true.
chrato(13) = 'NAAG/NAA = .15 +- .15'
chuse1(1) = 'GPC'
chuse1(2) = 'Cr'
dkntmn(1) = .35
namrel = 'GPC'
nrefpk(2) = 4
nratio = 13
nuse1 = 2
ppmend = .2
ppmref(1,2) = 3.03
ppmref(2,2) = 3.22
ppmref(3,2) = 1.28
ppmref(4,2) = 0.90
rbackg(1) = 12.
shifmn(2) = -.07
shifmx(2) = .07
end if
include 'muscle-1.inc'
include 'liver-1.inc'
include 'lipid-1.inc'
if (sptype(:7) .eq. 'muscle-' .or.
1 sptype(:6) .eq. 'liver-' .or.
2 sptype(:7) .eq. 'breast-' .or.
3 sptype(:6) .eq. 'lipid-') then
biglip = .true.
ppm_truncate_max = 3.5
ppm_truncate_min = 2.2
end if
if (.not.(is_sptype .or.
1 sptype(:8) .eq. 'version5' .or.
2 sptype(:9) .eq. 'version-5' .or.
3 sptype(:1) .eq. ' ')) call errmes (8, 4, chsubp)
c -------------------------------------------------------------------------
c Overwrite above defaults by rereading Namelist
c -------------------------------------------------------------------------
REWIND LCONTR_SCRATCH
fwhmba_sav = fwhmba
fwhmba = -.1
READ (LCONTR_SCRATCH, NML=LCMODL, end=801, err=802)
c -------------------------------------------------------------------------
c Red herring; nothing will be done here.
if (ldwfft .gt. 0) nlin = nlin + 1024
c -------------------------------------------------------------------------
c DOECC must be set before call to AVERAGE
c -------------------------------------------------------------------------
doecc_active = doecc
if (biglip) doecc = forecc
call remove_blank_start (sptype)
call toupper_lower (.false., sptype)
if (sptype(:8) .eq. 'version5' .or.
1 sptype(:9) .eq. 'version-5') then
nratio = 0
nsimul = 0
ppmend = 1.0
ppmst = 3.85
end if
if (iauto .eq. 1 .and. ppmend .gt. 9998.) then
if (echot .ge. 100.) then
ppmend = 1.
nuse1 = 4
end if
c ---------------------------------------------------------------------
c No longer truncate CSI analyses with PPMEND.
c if (max0(ndslic, ndrows, ndcols) .gt. 1) ppmend = 1.8
c ---------------------------------------------------------------------
end if
if (ppmst .lt. -9998.) ppmst= 4.
if (ppmend .gt. 9998.) ppmend= .2
fwhmba_in_control = fwhmba .gt. 0.
if (.not.fwhmba_in_control) then
fwhmba = fwhmba_sav
end if
if (sptype(:7) .eq. 'muscle-' .or.
1 sptype(:6) .eq. 'liver-' .or.
2 sptype(:7) .eq. 'breast-' .or.
3 sptype(:6) .eq. 'lipid-') then
if (ppmend .ge. -0.9) call errmes(17, 2, chsubp)
if (ppmst .ge. 5.) then
if (ppmst .le. 7.9) call errmes(18, 2, chsubp)
else
if ((sptype(:6) .eq. 'liver-') .and.
3 (ppmst .ge. 4.01 .or. ppmst .le. 3.59))
4 call errmes(19, 2, chsubp)
if ((sptype(:7) .eq. 'breast-') .and.
3 (ppmst .le. 3.79 .or. ppmst .ge. 4.01))
4 call errmes(20, 2, chsubp)
if ((sptype(:6) .eq. 'lipid-') .and.
2 (ppmst .le. 3.39 .or. ppmst .ge. 4.01))
3 call errmes(21, 2, chsubp)
end if
end if
if ((sptype(:10) .eq. 'only-cho-1' .or.
1 sptype(:10) .eq. 'only-cho-2') .and.
2 (ppmst .le. 3.79 .or. ppmst .ge. 4.01 .or.
3 ppmend .ge. 2.81 .or. ppmend .le. 2.59))
4 call errmes(22, 2, chsubp)
c -------------------------------------------------------------------------
c Setup for no baseline.
c -------------------------------------------------------------------------
if (nobase) then
alpbmx = alpbmn
alpbst = alpbmn
alpbpn = 1.0001 * alpbmn
idgppm = -1
nbackg = 0
usemxb = .false.
end if
c -------------------------------------------------------------------------
c Reset RBASMX & RSDGP3.
c IDGPPM = -1 (default in Block Data) to skip fixed-DEGPPM series and only
c do free analysis.
c = 0 (default in lipid-2 & PPMST<5) for analyses stressing flat
c baselines (by allowing medium SSQ/SSQMIN), where there is no
c small peak that can be lost by incorrect DEGPPM. This can
c also be used to input any values for RBASMX & RSDGP3; only
c differences between IDGPPM=0 & >0 are settings below.
c = 1 (default in breast-2, only-cho-1 & liver-2) for analyses
c stressing good phasing and fit (at expense of flat
c baselines), to find small peaks (like Cho). Forces
c fixed-DEGPPM series, even if baseline in unconstrained
c solution is flat.
c = 2 (default in muscle-2) (actually between 0 and 1) stresses
c good fit, but does not force fixed-DEGPPM series if
c unconstrained solution has flat baseline.
c -------------------------------------------------------------------------
if (idgppm .gt. 0) rsdgp3 = amin1(rsdgp3, 1.1)
if (idgppm .eq. 1) rbasmx(1) = 0.
c -------------------------------------------------------------------------
c With dongle, omit "Data of:" allowing blank line if nothing is input (by
c Hitachi).
c -------------------------------------------------------------------------
OWNOUT='Data of: ' // OWNER
ownout = owner!Cyg
fwhmst = amin1(fwhmst, fwhmmx)
c -------------------------------------------------------------------------
c USEGLC = T to add Glc to Preliminary Analysis
c -------------------------------------------------------------------------
if (useglc .and. max0(nuse1, nkeep) .lt. mmetab_extra) then
nkeep = max0(1, nkeep + 1)
chkeep(nkeep) = 'Glc'
do 110 juse1 = 1, nuse1
if (chuse1(juse1) .eq. 'Glc') go to 115
110 continue
nuse1 = nuse1 + 1
chuse1(nuse1) = 'Glc'
115 continue
end if
c -------------------------------------------------------------------------
c REFLAC = T to use Lac for referencing and for the Preliminary
c Analysis, provided PPMEND < 1.33.
c -------------------------------------------------------------------------
if (reflac .and. ppmend .lt. 1.33 .and.
1 nuse1 .lt. mmetab_extra) then
do 120 juse1 = 1, nuse1
if (chuse1(juse1) .eq. 'Lac') go to 125
120 continue
nuse1 = nuse1 + 1
chuse1(nuse1) = 'Lac'
125 dorefs(2) = .true.
do 130 j = 1, nrefpk(2)
if (abs(ppmref(j,2) - 1.33) .le. .01 .and.
1 abs(hzref(j,2) - 3.6) .le. .1) go to 140
130 continue
nrefpk(2) = min0(mrefpk, max0(2, nrefpk(2) + 2))
do 135 j = nrefpk(2), 3, -1
ppmref(j,2) = ppmref(j-2,2)
hzref(j,2) = hzref(j-2,2)
135 continue
ppmref(1,2) = 1.33
ppmref(2,2) = 1.33
hzref(1,2) = -3.6
hzref(2,2) = 3.6