C
C     MOLREP molecular replacement program
C     Copyright (C) 1999-2006 Alexei Vagin
C
C     This code is distributed under the terms and conditions of the
C     CCP4 Program Suite Licence Agreement as a CCP4 Application.
C     A copy of the CCP4 licence can be obtained by writing to the
C     CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK.
C
C --------------------------
      CHI_IN    = 0.0
      COEF_IN   = 0.0
      IERR      = 0
      RESN_R    = 0.0
      RESN_T    = 0.0
      RESN_SCL  = 0.0
      BADD_SCL  = 0.0
      RESX      = 0.0
      QUAL      = 0.0
      COMPL     = 0.0
      BADD      = 0.0
      BOFF      = 0.0
      RBOFF     = 0.0
      ARAD      = 0.0
      NPEAK     = 0
      NPEAK2    = 0
      NPT       = 0
      NPT_DM    = 0
      NMON      = 0
      NP_SRF    = 0
      NCS       = 0
      NCSM      = 0
      NMON_EXP  = 0
      LMAX      = 0
      LMIN      = 0
      NML       = 0

      ANGLES(1) = 0.0
      ANGLES(2) = 0.0
      ANGLES(3) = 0.0
      TVECTOR(1)= 0.0
      TVECTOR(2)= 0.0
      TVECTOR(3)= 0.0
      DIST_MIN  = 0.0
      CVECTOR(1)= 0.0
      CVECTOR(2)= 0.0
      CVECTOR(3)= 0.0
      DIST_MAX  = 0.0
      DIST_DPAR = 0.0
      DELTA     = 0.0
      DELTA2    = 0.0
      CHI_DYAD  = 0.0
      RADS      = 0.0
      VS(1)     = 0.0
      VS(2)     = 0.0
      VS(3)     = 0.0
c     mode = tf_mode
      MODE      = 'N'
      DOM       = ' '
      SEQ       = ' '
      LH        = ' '
      DB        = ' '
      FULL      = ' '
      SCORE_FLAG = ' '
      TEST      = ' '
      ALL       = ' '
      P1_KEY    = ' '
      INVER     = ' '
      INVER1    = ' '
      CORR_FLAG = ' '
      LAP       = ' '
      CHECK_SOL = ' '
      SURFX     = ' '
      SELF      = ' '
      DIM       = ' '

      PERCENT_2 = 0.0
      NOSPGR    = 0
      SPGR_INP  = ' '
      NMR       = 0
      NREF      = 0
      NREFP     = 0
      NREFR     = 0
      DSCALE    = 0.0
      DSCALE1   = 0.0
      ROLIM     =-1.0E30
      DLIM      =-1.0E30
      DRAD      =-1.0E30
      DRAD_PACK =-1.0E30
      ORIGX     = 0.0
      ORIGY     = 0.0
      ORIGZ     = 0.0
      RMS_INPUT = 0.0
      DLIM_RF   = 0.0
      RSMAX_RB  = 0.0
      IDZNCS    = 0

      NAME_DER  = ' '
      NAME_TAB2 = ' '
      NAMEM2    = ' '
      PATH_SCR_KEYWORD = ' '
      FILE_KEY  = ' '
      CALL SET_DEFAULT('#')
      CALL SET_DEFAULT(
     * '#  You can use program by command string with options:')
      CALL SET_DEFAULT('#')
      LINE =' molrep -f <file_sf_or_map> -m <model_crd_or_map>'
      CALL SET_DEFAULT(LINE)
      LINE ='        -mx <fixed model>   -m2 <second searching model>'
      CALL SET_DEFAULT(LINE)
      LINE ='        -po <path_out>      -ps <path_scrath>'
      CALL SET_DEFAULT(LINE)
      LINE ='        -s <file_sequence>  -s2 <file_seq_for_m2>'
      CALL SET_DEFAULT(LINE)
      LINE ='        -k <file_keywords>  -doc <y/a/n>   '
      CALL SET_DEFAULT(LINE)
      LINE ='        -h   -i  -r '
      CALL SET_DEFAULT(LINE)
      LINE =
     *'         h = only keyword and mtz label information, clean of workin
     *g dirs'
      CALL SET_DEFAULT(LINE)
      LINE ='         i = interactive mode '
      CALL SET_DEFAULT(LINE)
      LINE ='         r = rest some special files'
      CALL SET_DEFAULT(LINE)
      LINE ='         file_keywords = simple text file with keywords'
      CALL SET_DEFAULT(LINE)
      LINE ='                         (one line - one keyword)'
      CALL SET_DEFAULT(LINE)
      LINE ='         doc  y - default. Full document in molrep.doc'
      CALL SET_DEFAULT(LINE)
      LINE ='              a - keep old contents and add new'
      CALL SET_DEFAULT(LINE)
      CALL SET_DEFAULT(' ')
      CALL SET_DEFAULT('           Examples:')
      CALL SET_DEFAULT(' ')
      CALL SET_DEFAULT('     Usual MR: RF + TF ')
      CALL SET_DEFAULT(' molrep -f file.mtz -m model.pdb')
      CALL SET_DEFAULT(' ')
      CALL SET_DEFAULT('     Usual MR with fixed model')
      CALL SET_DEFAULT(
     *' molrep -f file.mtz -m model.pdb -mx mfix.pdb')
      CALL SET_DEFAULT(' ')
      LINE = '     Usual MR with sequence and redirect '//
     *       'output and scratch files'
      CALL SET_DEFAULT(LINE)
      CALL SET_DEFAULT(
     *' molrep -f file.mtz -m model.pdb -s file_seq -po out/ -ps scr/')
      CALL SET_DEFAULT(' ')
      CALL SET_DEFAULT('     Self rotation funtion')
      CALL SET_DEFAULT(' molrep -f file.mtz')
      CALL SET_DEFAULT(' ')
      CALL SET_DEFAULT(
     *'     multi-copy search, one model ')
      CALL SET_DEFAULT(
     *' molrep -f file.mtz -m model.pdb -m2 model.pdb')
      CALL SET_DEFAULT(' ')
      CALL SET_DEFAULT(
     *'     multi-copy search, two models ')
      CALL SET_DEFAULT(
     *' molrep -f file.mtz -m model1.pdb -m2 model2.pdb')
      CALL SET_DEFAULT(' ')
      CALL SET_DEFAULT('     Fitting two atomic models ')
      CALL SET_DEFAULT(' molrep -m model1.pdb -mx model2.pdb')
      CALL SET_DEFAULT(' ')
      CALL SET_DEFAULT('     Rigid body refinement')
      CALL SET_DEFAULT(' molrep -f file.mtz  -mx model.pdb')
      CALL SET_DEFAULT(' ')
      CALL SET_DEFAULT('     Using keywords from file')
      CALL SET_DEFAULT(
     *' molrep -f fobs.mtz -m model.pdb -k file_keywords')
      CALL SET_DEFAULT(' ')
      CALL SET_DEFAULT('     Using keywords interactivly: fitting a mode
     *l to EM map')
      CALL SET_DEFAULT(' molrep -f em.map  -m model.pdb -i <CR>')
      CALL SET_DEFAULT(' nmon 4 <CR>')
      CALL SET_DEFAULT(' <CR>')
      CALL SET_DEFAULT(' ')
      CALL SET_DEFAULT(
     *'     Get information about keywords and mtz labels, and clean')
      CALL SET_DEFAULT(' molrep -h')
      CALL SET_DEFAULT(' ')
      CALL SET_DEFAULT('   script example:')
      CALL SET_DEFAULT(' ')
      LINE = '  # --------------------------------'
      CALL SET_DEFAULT(LINE)
      LINE = '  molrep -f fobs.mtz -m model.pdb -i <<stop'
      CALL SET_DEFAULT(LINE)
      LINE = '  fun t'
      CALL SET_DEFAULT(LINE)
      LINE = '  file_t tab'
      CALL SET_DEFAULT(LINE)
      LINE = '  stick n'
      CALL SET_DEFAULT(LINE)
      LINE = '  stop'
      CALL SET_DEFAULT(LINE)
      LINE = '  # --------------------------------'
      CALL SET_DEFAULT(LINE)
      CALL SET_DEFAULT(' ')
c -----------------------------------------------
      LINE =
     *'  Usually Molrep works in reciprocal space and uses input data (s
     *tructure'
      CALL SET_DEFAULT(LINE)
      LINE =
     *'  factors or fourie coefficients of the map) with Highpass filter
     * (HPF)'
      CALL SET_DEFAULT(LINE)
      LINE =
     *'  and Lowpass filter (LPF).'
      CALL SET_DEFAULT(LINE)
      CALL SET_DEFAULT(' ')
      LINE =
     *'  HPF is  1-EXP(-Boff*s^2) , controls low resolution data'
      CALL SET_DEFAULT(LINE)
      LINE =
     *'  LPF is  EXP(-Badd*s^2)   , controls high resolution data'
      CALL SET_DEFAULT(LINE)
      CALL SET_DEFAULT(' ')
      LINE =
     *'  !F!new(s) = !F!input(s) *EXP(-Badd*s^2)*(1-EXP(-Boff*s^2))'
      CALL SET_DEFAULT(LINE)
      LINE =
     *'    where:'
      CALL SET_DEFAULT(LINE)
      LINE =
     *'    F - structure factor'
      CALL SET_DEFAULT(LINE)
      LINE =
     *'    s - reciprocal vector to F(s)'
      CALL SET_DEFAULT(LINE)
      LINE =
     *'    Boff  - soft resolution cut_off: Boff=2*RESMIN^2'
      CALL SET_DEFAULT(LINE)
      LINE =
     *'        keyword RESMIN (not resolution limit) ~ radius of searchi
     *ng model'
      CALL SET_DEFAULT(LINE)
      LINE =
     *'        Radius of model is radius of sphere with the same volume'
      CALL SET_DEFAULT(LINE)
      LINE =
     *'    Badd  - additional B to Boverall (Fobs).'
      CALL SET_DEFAULT(LINE)
      LINE =
     *'        Badd + Boverall = 2*res_badd^2, Badd connects with keywor
     *d SIM'
      CALL SET_DEFAULT(LINE)
      LINE =
     *'        SIM - similarity of model (from 0.01 to 1.0)'
      CALL SET_DEFAULT(LINE)
      CALL SET_DEFAULT(
     *'              SIM=1: res_badd = resmax, SIM=0: res_badd ~ 7A')
      CALL SET_DEFAULT(' ')
      LINE =
     *'  HPF  (Boff)          LPF  (Badd + Boverall)'
      CALL SET_DEFAULT(LINE)
      LINE =
     *'  |             * *    |* *'
      CALL SET_DEFAULT(LINE)
      LINE =
     *'  |          *         |     *'
      CALL SET_DEFAULT(LINE)
      LINE =
     *'  |........*           |.......*'
      CALL SET_DEFAULT(LINE)
      LINE =
     *'  |      * !           |       ! *'
      CALL SET_DEFAULT(LINE)
      LINE =
     *'  |    *   !           |       !   *'
      CALL SET_DEFAULT(LINE)
      LINE =
     *'  |**______!________   |_______!______**_'
      CALL SET_DEFAULT(LINE)
      LINE =
     *'      1/resmin     s      1/res_badd    s'
      CALL SET_DEFAULT(LINE)
c -----------------------------------------------
      CALL SET_DEFAULT(' ')
      CALL SET_DEFAULT(
     *'#     Fobs keywords :')
      CALL SET_DEFAULT(' ')
      CALL SET_DEFAULT(
     *'FILE_F:   (or -f option in command string)')
      CALL SET_DEFAULT(
     *'               Input Fobs file (ASCII (CIF or PDB) or BLANC or MT
     *Z')
      CALL SET_DEFAULT(
     *'               Extention "dat" - BLANC, extention "mtz" - MTZ')
      CALL SET_DEFAULT(
     *'               Extention "ccp4" or "map" - EM or DENSITY in CCP4
     *format')
      CALL SET_DEFAULT(
     *'RESMAX: <auto>   - maximal resolution  ')
      CALL SET_DEFAULT(
     *'RESMIN: <auto>   - soft resolution cut_off (~radius of model)')
      CALL SET_DEFAULT(
     *'SIM:    <0.35>   - similarity of model: from 0.1 to 1.0')
      CALL SET_DEFAULT(
     *'                   SIM=1 means normalized F will be used.')
      CALL SET_DEFAULT(
     *'                   SIM=-1 means do not use SIM (i.e.BADD=0)')
c -----------------------------------------------
      CALL SET_DEFAULT(' ')
      CALL SET_DEFAULT(
     *'#     Next keywords are necessary only for MTZ file
     *')
      CALL SET_DEFAULT('#')
      CALL SET_DEFAULT(
     *'LABIN:   <string>           ')
      CALL SET_DEFAULT(
     *'                 for example: "_LABIN F=FWT PH=PHWT" ')
      CALL SET_DEFAULT('#      or just next keywords')
      CALL SET_DEFAULT(
     *'F:        < >       - label of F or F(+)')
      IF(IDEFAULT_F.EQ.1) THEN
        LINE = '#                     default:'//DEFAULT_F
        CALL SET_DEFAULT(LINE)
      ENDIF
      CALL SET_DEFAULT(
     *'SIGF:     < >       - label of sigma F or sigma F(+)')
      IF(IDEFAULT_SIGF.EQ.1) THEN
        LINE = '#                     default:'//DEFAULT_SIGF
        CALL SET_DEFAULT(LINE)
      ENDIF
      CALL SET_DEFAULT(
     *'F(-):     < >       - label of F(-)')
      CALL SET_DEFAULT(
     *'SIGF(-):  < >       - label of sigma F(-)')
C      CALL SET_DEFAULT(
C     *'FREE:     < >       - label of Free_flag')
      CALL SET_DEFAULT(
     *'I:        < >       - label of I or I(+)')
      CALL SET_DEFAULT(
     *'SIGI:     < >       - label of sigma I or  sigma I(+)')
      CALL SET_DEFAULT(
     *'I(-):     < >       - label of I(-)')
      CALL SET_DEFAULT(
     *'SIGI(-):  < >       - label of sigma I(-)')
      CALL SET_DEFAULT(
     *'DP:       < >       - label of delta(F)')
      CALL SET_DEFAULT(
     *'SIGDP:    < >       - label of sigma delta(F)')
      CALL SET_DEFAULT(
     *'PH:       < >       - label of phases')
      CALL SET_DEFAULT(
     *'FOM:      < >       - label of figure of merit')
      CALL SET_DEFAULT(
     *'FD:       < >       - label of F derivative')
      CALL SET_DEFAULT(
     *'SIGFD:    < >       - label of sigma F derivative')
c -----------------------------------------------
      CALL SET_DEFAULT(' ')
      CALL SET_DEFAULT(
     *'#     Map as Fobs:')
      CALL SET_DEFAULT(' ')
      CALL SET_DEFAULT(
     *'DSCALE:   <1>      - scale factor for DENS_obs_cell')
      CALL SET_DEFAULT(
     *'INVER:    <N>      - Y inverted phases will be used for DENS_obs
     *')
      CALL SET_DEFAULT(
     *' In case input map as Fobs default SIM=-1 ')
      CALL SET_DEFAULT(
     *' Program can change grid of map automatically to make')
      CALL SET_DEFAULT(
     *'                                it accessible for FFT')
c -----------------------------------------------
      CALL SET_DEFAULT(' ')
      CALL SET_DEFAULT(
     *'#     Scaling:')
      CALL SET_DEFAULT(' ')
      CALL SET_DEFAULT(
     *'ANISO: <Y>,N,C,S,K  - Y anisothermal correction and scaling')
      CALL SET_DEFAULT(
     *'                      C anisothermal correction Fobs for RF')
      CALL SET_DEFAULT(
     *'                      S use anisothermal scaling for TF')
      CALL SET_DEFAULT(
     *'                      N iso-scaling')
      CALL SET_DEFAULT(
     *'                      K without scaling')
c -----------------------------------------------

      CALL SET_DEFAULT(' ')
      CALL SET_DEFAULT(
     *'#     Model:')
      CALL SET_DEFAULT(' ')
      CALL SET_DEFAULT(
     *'FILE_M:   (or -m option in command string)')
      CALL SET_DEFAULT(
     *'               Input model file (PDB,BLANC or EM/DENSITY in CCP4
     *format)')
      CALL SET_DEFAULT(
     *'NMON:   <auto>   - number of monomes. Program will try to create
     *model')
      CALL SET_DEFAULT(
     *'                   with NMON monomes')
      CALL SET_DEFAULT(
     *'SURF: <Y>,N,A,O,2,C - model correction: shift to origin and:')
      CALL SET_DEFAULT(
     *'                   Y - B = accessible surface area *10 + 15')
      CALL SET_DEFAULT(
     *'                   A - polyalanine model and all B = 20')
      CALL SET_DEFAULT(
     *'                   2 - all atoms with B = 20')
      CALL SET_DEFAULT(
     *'                   O - only shift')
      CALL SET_DEFAULT(
     *'                   C - as Y but new_B for Packing function, not c
     *hange B')
      CALL SET_DEFAULT(
     *'FILE_S: filename   (or -s option in command string) - file of seq
     *uence')
      CALL SET_DEFAULT(
     *'SEQ:  <D>,Y,N      - D default, use identity as SIM and corrected
     * model')
      CALL SET_DEFAULT(
     *'                       only if identity > 20%')
      CALL SET_DEFAULT(
     *'                     Y use identity as SIM and corrected model')
      CALL SET_DEFAULT(
     *'                     N means to use identity as SIM only')
      CALL SET_DEFAULT(
     *'MODEL_2: filename (or -mx option in command string) file with fix
     *ed model')
      CALL SET_DEFAULT(
     *'                    Default: no fixed model')
c -----------------------------------------------
      CALL SET_DEFAULT(' ')
      CALL SET_DEFAULT(
     *'#     Map as Model:')
      CALL SET_DEFAULT(' ')
      CALL SET_DEFAULT(
     *'DSCALEM:  <1>      - scale factor for DENS_model_cell')
      CALL SET_DEFAULT(
     *'INVERM:   <N>      - Y inverted phases will be used for DENS_mode
     *l')
      CALL SET_DEFAULT(
     *'ROLIM: <not used>  - minimal value of DENS_model')
      CALL SET_DEFAULT(
     *'DRAD:  <0>         - radius of DENS_model (in A)')
      CALL SET_DEFAULT(
     *'DRAD_PACK: <0>     - radius of DENS_model for Packing function')
      CALL SET_DEFAULT(
     *'ORIGIN:  <0,0,0>   - origin of DENS_model (in fract. units)')
      CALL SET_DEFAULT(
     *'DZNCS:   <1>    - order of NCS-Z-axis of model (for averaging)')
c -----------------------------------------------
      CALL SET_DEFAULT(' ')
      CALL SET_DEFAULT(
     *'     RF keywords:')
      CALL SET_DEFAULT(' ')
      CALL SET_DEFAULT(
     *'RAD:  <auto>     - cut-off radius for Patterson search.')
      CALL SET_DEFAULT(
     *'                                  (~ 2 Radius of model)')
      CALL SET_DEFAULT(
     *'NP:   <auto>     - number of peaks of rotation function to be che
     *cked.')
      CALL SET_DEFAULT('                   Maximum: 200')
      CALL SET_DEFAULT(
     *'FILE_T: filename - input or output TAB_file, default is "molrep_r
     *f.tab"')
      CALL SET_DEFAULT(
     *'LOCK:   <N>,Y    - Y - Locked Cross RF will computed')
      CALL SET_DEFAULT(
     *'FILE_TSRF: filename - input/output TAB_file with peaks of Self_RF
     *unction')
      CALL SET_DEFAULT(
     *'                     default is "molrep_srf.tab"')
      CALL SET_DEFAULT(
     *'NSRF:   <0>      - number of peaks Self_RF to be used')
      CALL SET_DEFAULT(
     *'                 =-1 means to use for TF peaks from RF ')
      CALL SET_DEFAULT(
     *'                           which only related by Self RF')
      CALL SET_DEFAULT(
     *'SELF:   <N>,A    A - compute Self_RF and use for TF peaks from RF
     * ')
      CALL SET_DEFAULT(
     *'                           which only related by Self RF')
c -----------------------------------------------
      CALL SET_DEFAULT(' ')
      CALL SET_DEFAULT(
     *'#    Self RF keywords:')
      CALL SET_DEFAULT(' ')
      CALL SET_DEFAULT(
     *'RAD:    <auto>   - cut-off radius for Patterson search.')
      CALL SET_DEFAULT(
     *'                                  (~ 2 Radius of model)')
      CALL SET_DEFAULT(
     *'CHI:    <60>     - angle chi of additional 4th section ')
      CALL SET_DEFAULT(
     *'                   of SRF(theta,phi,chi) picture in " molrep_rf.p
     *s"')
      CALL SET_DEFAULT(' ')
      CALL SET_DEFAULT(
     *'          molrep_rf.ps   - PostScript file of Self Rotation Funct
     *ion')
      CALL SET_DEFAULT(
     *'          molrep_srf.tab - TAB_file of Self Rotation Function')
c -----------------------------------------------
      CALL SET_DEFAULT(' ')
      CALL SET_DEFAULT(
     *'#     TF Keywords:')
      CALL SET_DEFAULT(' ')
      CALL SET_DEFAULT(
     *'NPT:   <15>      - number of peaks of Translation Function to be
     *checked.')
      CALL SET_DEFAULT(
     *'                   Maximum: 50.')
      CALL SET_DEFAULT(
     *'PACK: <Y>,N      - use Packing Function with TF')
      CALL SET_DEFAULT(
     *'PST:  <A>,Y,N,C  - Y use pseudo-translation, C check only, A auto
     * ')
      CALL SET_DEFAULT(
     *'VPST: <0,0,0>    - pseudo-translation vector (in frac.units)')
      CALL SET_DEFAULT(
     *'                   default: automatically from Patterson')
      CALL SET_DEFAULT(
     *'STICK: <Y>,N     - choose symmetry related model closest to previ
     *ous ')
c -----------------------------------------------
c -----------------------------------------------
      CALL SET_DEFAULT(' ')
      CALL SET_DEFAULT(
     *'#    Multi copy search keywords:')
      CALL SET_DEFAULT(' ')
      CALL SET_DEFAULT(
     *'DYAD:   <N>,M     - M multi-monomer search (search pairs, combine
     *')
      CALL SET_DEFAULT(
     *'                      multimers and check its)')
      CALL SET_DEFAULT(
     *'DIM:   <N>,Y,P    - Y Dimer search (i.e. AXIS=180,DPAR=0,ALL=Y)')
      CALL SET_DEFAULT(
     *'                  - P Pair by pair search')
      CALL SET_DEFAULT(
     *'SELF:  <N>,M      - M - only use pair with orientation which rela
     *ted by Self_RF')
      CALL SET_DEFAULT(
     *'NML:   <70>       - number of multimers to check.')
      CALL SET_DEFAULT(
     *'NPT:   <auto>     - NPtest number of peaks of RF (ater sort) to b
     *e checked')
      CALL SET_DEFAULT(
     *'                    "-1" means without this option')
      CALL SET_DEFAULT(
     *'NSRF:   <0>       - number of peaks of Self_RF ')
      CALL SET_DEFAULT(
     *'FILE_TSRF: filename - input TAB_file with peaks of Self_RF')
      CALL SET_DEFAULT(
     *'NPTD:   <5>       - number of peaks of special TF to use')
      CALL SET_DEFAULT(
     *'ALL: <N>,Y        - Y all symmetry related peaks RF will be used
     *')
      CALL SET_DEFAULT(
     *'               pair: orientation (1-->2) - axis: theta,phi,chi')
      CALL SET_DEFAULT(
     *'                     distance (1-->2), Dpar - dist. parallel to a
     *xis')
      CALL SET_DEFAULT(
     *'DIST: Dmin,Dmax,Dpar - three distance limits for pairs')
      CALL SET_DEFAULT(
     *'AXIS:  <0>        - CHI angle for pair orientation')
      CALL SET_DEFAULT(
     *'DELTA: <10,10>    - two limits for CHI: DELTA,DELTA2 for search (
     *M,M2)')
      CALL SET_DEFAULT(
     *'FILE_M2: filename (or -m2 option in command string)')
      CALL SET_DEFAULT(
     *'                  - second searching model')
      CALL SET_DEFAULT(
     *'FILE_T2: filename - TAB file for second search model(FILE_M2)')
      CALL SET_DEFAULT(
     *'NP2:   <auto>     - number of peaks of rotation function of model
     *(FILE_M2)')
      CALL SET_DEFAULT(
     *'FILE_S2: filename (or -s2 option in command string) ')
      CALL SET_DEFAULT(
     *'                  - file of sequence for model (FILE_M2) ')
c -----------------------------------------------
      CALL SET_DEFAULT(' ')
      CALL SET_DEFAULT(
     *'#    Searching model in electron density or EM map')
      CALL SET_DEFAULT(' ')
      LINE =
     *'     Three steps of this procedre:'
      CALL SET_DEFAULT(LINE)
      LINE =
     *'  1. a spherically averaged phased translation function(SAPTF)'
      CALL SET_DEFAULT(LINE)
      LINE =
     *'     is used to locate the position of the molecule or its fragme
     *nt.'
      CALL SET_DEFAULT(LINE)
      LINE =
     *'     It compares locally spherically avaraged experimental '
      CALL SET_DEFAULT(LINE)
      LINE =
     *'     electron density with that calculated from the model and'
      CALL SET_DEFAULT(LINE)
      LINE =
     *'     tabulates highest scoring positions.'
      CALL SET_DEFAULT(LINE)
      LINE =
     *'  2. then for each such position a local phased rotation'
      CALL SET_DEFAULT(LINE)
      LINE =
     *'     function (keyword PRF=Y) is used to find the orientation'
      CALL SET_DEFAULT(LINE)
      LINE =
     *'     of the molecule. Another possibility is to use usual '
      CALL SET_DEFAULT(LINE)
      LINE =
     *'     rotation function for modified map (keyword PRF=S),'
      CALL SET_DEFAULT(LINE)
      LINE =
     *'     i.e program sets 0 the density outside of sphere with '
      CALL SET_DEFAULT(LINE)
      LINE =
     *'     radius = twice radius of model and with the centre '
      CALL SET_DEFAULT(LINE)
      LINE =
     *'     in current point.'
      CALL SET_DEFAULT(LINE)
      LINE =
     *'  3  the phased translation function (PTF) for found '
      CALL SET_DEFAULT(LINE)
      LINE =
     *'     orientation which checks and refines the found position'
      CALL SET_DEFAULT(LINE)
      CALL SET_DEFAULT(' ')

      CALL SET_DEFAULT(
     *'PRF:  <N>,Y,S,P   - Y means SAPTF and Phased Rotation Function wi
     *ll be used')
      CALL SET_DEFAULT(
     *'                    S means SAPTF and RF (cutted map)')
      CALL SET_DEFAULT(
     *'                    P means PRF for positions from FILE_T2')
      CALL SET_DEFAULT(
     *'RAD:  <auto>      - radius of model (in A).')
      CALL SET_DEFAULT(' ')
      CALL SET_DEFAULT(
     *'NCS:    <0>       - NCS id (for example 200,222,432,...)')
      CALL SET_DEFAULT(
     *'ANGLES:  <0,0,0>  - Polar angles of NCS axis')
      CALL SET_DEFAULT(
     *'CENTRE:  <0,0,0>  - centre of NC symmetry (fract.)')
      CALL SET_DEFAULT(' ')
      LINE =
     *' Program supports the point group symmetry:'
      CALL SET_DEFAULT(LINE)
      LINE =
     *' NCS_ID  Point group description.'
      CALL SET_DEFAULT(LINE)
      CALL SET_DEFAULT(' ')
      LINE =
     *' N00     Point group is N. For example Point group is 7,NCS_ID is
     * 700'
      CALL SET_DEFAULT(LINE)
      LINE =
     *'        Standard orientation: Nfold axis along Z'
      CALL SET_DEFAULT(LINE)
      LINE =
     *' N20     Point group is N2. For example Point group is 72, NCS_ID
     * is 720'
      CALL SET_DEFAULT(LINE)
      LINE =
     *'        Standard orientation: Nfold axis along Z, twofold axis al
     *ong X'
      CALL SET_DEFAULT(LINE)
      LINE =
     *' N22     Point group is N22. For example Point group is 422,NCS_I
     *D is 422'
      CALL SET_DEFAULT(LINE)
      LINE =
     *'        Standard orientation: Nfold axis along Z, twofold axis al
     *ong X'
      CALL SET_DEFAULT(LINE)
      LINE =
     *' 230     Point group is 23'
      CALL SET_DEFAULT(LINE)
      LINE =
     *'        Standard orientation: twofold axis along Z, another'
      CALL SET_DEFAULT(LINE)
      LINE =
     *'                                         twofold axis along X'
      CALL SET_DEFAULT(LINE)
      LINE =
     *' 432	 Point group is 432'
      CALL SET_DEFAULT(LINE)
      LINE =
     *'         Standard orientation: fourfold axis along Z, another '
      CALL SET_DEFAULT(LINE)
      LINE =
     *'                                         fourfold axis along X'
      CALL SET_DEFAULT(LINE)
      LINE =
     *' 532	 Point group is 532'
      CALL SET_DEFAULT(LINE)
      LINE =
     *'         Standard orientation: fivefold axis along Z, '
      CALL SET_DEFAULT(LINE)
      LINE =
     *'         projection closest (to Z axis)'
      CALL SET_DEFAULT(LINE)
      LINE =
     *'         threefold axis in plan XY along X'
      CALL SET_DEFAULT(LINE)
      LINE =
     *' Polar angles theta, phi, chi define the standard system'
      CALL SET_DEFAULT(LINE)
      LINE =
     *'                             orientation in the cell'
      CALL SET_DEFAULT(LINE)
      LINE =
     *' Theta, phi - polar coordinates of Z standard axis'
      CALL SET_DEFAULT(LINE)
      LINE =
     *' Chi        - angle of rotation around theta-phi-axis (Z standard
     * axis)'
      CALL SET_DEFAULT(LINE)
      LINE =
     *'             which bring X axis to standard X axis.'
      CALL SET_DEFAULT(LINE)
      LINE =
     *' cx,cy,cz (fract.units) define the position of group centre in th
     *e cell'
      CALL SET_DEFAULT(LINE)
      CALL SET_DEFAULT(' ')

      CALL SET_DEFAULT(
     *'FILE_T2: filename - input TAB file with list of saptf_peaks')
      CALL SET_DEFAULT(
     *'FILE_T: filename  - input TAB file with list of orientations')
      CALL SET_DEFAULT(
     *'                    and positions for TF (use FUN T)')
c -----------------------------------------------
      CALL SET_DEFAULT(' ')
      CALL SET_DEFAULT(
     *'#    Function Keywords:')
      CALL SET_DEFAULT(' ')
      CALL SET_DEFAULT(
     *'FUN: <A>,R,T,S,B,D - R  calc only Rotation Function')
      CALL SET_DEFAULT(
     *'                   T  calc only Translation Function, reading lis
     *t of peaks')
      CALL SET_DEFAULT(
     *'                      of RF from TAB_file (see keyword FILE_T)')
      CALL SET_DEFAULT(
     *'                   A  calc both: RF and TF')
      CALL SET_DEFAULT(
     *'                   S  transform model (by FILE_T) and compute R-f
     *act,Corr')
      CALL SET_DEFAULT(
     *'                   B  pure Rigid Body refinement (for model_2)')
       CALL SET_DEFAULT(
     *'                   D  find HA positions by MR solution:model_2')
c -----------------------------------------------
      CALL SET_DEFAULT(' ')
      CALL SET_DEFAULT(
     *'      RB refinement keywords:')
      CALL SET_DEFAULT(' ')
      CALL SET_DEFAULT(
     *'MODEL_2: filename (or -mx option in command string)')
      CALL SET_DEFAULT(
     *'                  - input file with the model for refinement')
      CALL SET_DEFAULT(
     *'                    format PDB or BLANC.')
      CALL SET_DEFAULT(
     *'NCS:    <0>       - 1- use from PDB file or NCS id')
      CALL SET_DEFAULT(
     *'ANGLES:  <0,0,0>  - Polar angles of NCS axis')
      CALL SET_DEFAULT(
     *'CENTRE:  <0,0,0>  - centre of NC symmetry (fract.)')
      CALL SET_DEFAULT(
     *'DOM: <Y>,N,I,C,S  - multi-domain RB refinement (FUN=B)')
      CALL SET_DEFAULT(
     *'                    S - refinement with constraints')
      CALL SET_DEFAULT(
     *'                    I - just information about NCS')
      CALL SET_DEFAULT(
     *'                    C - generate whole model accoding NCS')
      CALL SET_DEFAULT(
     *'NREF:   <5>       - number of cycles of rigid body refinement')
c -----------------------------------------------

      CALL SET_DEFAULT(' ')
      CALL SET_DEFAULT(
     *'#    Keywords for special cases:')
      CALL SET_DEFAULT(' ')

      CALL SET_DEFAULT(
     *'NOSG:    <0>       - new space group number')
      CALL SET_DEFAULT(
     *'SG:      < >       - new space group name, "ALL" - check all')
      CALL SET_DEFAULT(
     *'DIFF: <N>,P,F,H,M,S- use modified stucture factors instead of Fob
     *s for RF')
      CALL SET_DEFAULT(
     *'                   - P - use !Fobs^2-Fmod2^2*(P2/100)!')
      CALL SET_DEFAULT(
     *'                   - F - use vector difference (Fobs - Fmod2*(P2/
     *100))')
      CALL SET_DEFAULT(
     *'                   - M - remove fixed model from diff. fourie by
     *mask')
      CALL SET_DEFAULT(
     *'                   - S - use density only inside sphere:')

      CALL SET_DEFAULT(
     *'RADS:  <2*rad_model>   - radius of sphere (A), PRF # "N"')
      CALL SET_DEFAULT(
     *'VS:    <0,0,0>         - centre of sphere (fract), PRF # "N"')
      CALL SET_DEFAULT(
     *'                         (also can use with DIFF = "N")')
      CALL SET_DEFAULT(
     *'P2:     <0>        - percent of fixed model in the structure')
      CALL SET_DEFAULT(
     *'                                 (for keyword DIFF = P/F)')

      CALL SET_DEFAULT(
     *'NMR: <0>,1,4,5,-1 - for ensemble only.')
      CALL SET_DEFAULT(
     *'                  -1 means only first model from ensemble)')
      CALL SET_DEFAULT(
     *'                   0 - RF(all)     , TF(all)')
      CALL SET_DEFAULT(
     *'                   1 - RF(modified), TF(all)')
      CALL SET_DEFAULT(
     *'                   4 - RF(modified), TF(first)')
      CALL SET_DEFAULT(
     *'                   5 - RF(all)     , TF(first)')
      CALL SET_DEFAULT(
     *'LMIN: <auto>     - minimal L-index of spherical coefficients')
      CALL SET_DEFAULT(
     *'LMAX: <auto>     - maximal L-index of spherical coefficients')
      CALL SET_DEFAULT(
     *'DELTA:  <10>     - DELTA for checking RF peaks by Self RF')
      CALL SET_DEFAULT(
     *'RFSIG:  <0.5>    - RF/SIGMA limits for peaks of RF or SRF')
      CALL SET_DEFAULT(
     *'RFLIM:  <auto>   - minimal delta (degree) between rotations')
      CALL SET_DEFAULT(
     *'SCALE:  <6>      - maximal value of SRF is SCALE * SIGMA(SRF)')
      CALL SET_DEFAULT(
     *'                 or for RB refinement: gradient dumping factor')

      CALL SET_DEFAULT(
     *'STICK: <Y>,N     - for output choose symmetry related model')
      CALL SET_DEFAULT(
     *' closest to previous ')
      CALL SET_DEFAULT(
     *'SURFX: <Y>,C,N    - SURF for fixed model (no shift to origin)')
      CALL SET_DEFAULT(
     *'DLIM:  <not used>  - minimal value of DENS_obs')

      CALL SET_DEFAULT(
     *'FILE_DER: filename - F of derivative')
      CALL SET_DEFAULT(
     *'PHASE: < >, name,-   name - if you want to use BLANC file of phas
     *es')

      CALL SET_DEFAULT(
     *'SCORE: <Y>,N,C,0   - N - do not stop if contrast is good')
      CALL SET_DEFAULT(
     *'                   - C - Corr instead Score and do not stop')
      CALL SET_DEFAULT(
     *'PATH_SCR:   < >    (or -ps option in command string)')
      CALL SET_DEFAULT(
     *'                   - path to scratch file directory')
c -----------------------------------------------

      CALL SET_DEFAULT(' ')
      CALL SET_DEFAULT(
     *'#    Keywords for author only,please do not use it:')
      CALL SET_DEFAULT(' ')
      CALL SET_DEFAULT(
     *'TEST: <N>,F,L,2,5 -  Y - old PF')
      CALL SET_DEFAULT(
     *'DB:   <N>,Y       - run for model from data base')
      CALL SET_DEFAULT(
     *'NREFR:  <0>       - number of peaks for RF solution test')
      CALL SET_DEFAULT(
     *'FILE_TSR: filename - the same as FILE_TSRF')
      CALL SET_DEFAULT(
     *'P1:   <N>,Y        - RB for space group P1')
      CALL SET_DEFAULT(
     *'LH:   <V>,N      - V means to use likelihood approach')
      CALL SET_DEFAULT(
     *'RES_SCL:  <auto>    - minimal resolution for scaling')
      CALL SET_DEFAULT(
     *'BADD_SCL: <auto>    - additional Boveral for scaling')
      CALL SET_DEFAULT(
     *'NREFP:  <0>      - number of cycles of RB refinement before TF')
      CALL SET_DEFAULT(
     *'RES_RB: <4>      - maximal resolution for RB ref, or for PF')
      CALL SET_DEFAULT(
     *'MODE:   < >,T,P  - Trans.Function mode: T - TF, P - PTF ')
      CALL SET_DEFAULT(
     *'FULL: <N>,Y        - Y output is full ensemble of models ')
      CALL SET_DEFAULT(
     *'BOFF:   <auto>   - old keyword, not used now, use RESMIN')
      CALL SET_DEFAULT(
     *'BADD:   <auto>   - additional Boveral ')
      CALL SET_DEFAULT(
     *'COMPL:  <auto>   - old keyword, not used now, use RESMIN')
      CALL SET_DEFAULT(
     *'NMON_EXP:   <NMON>  - expected number of monomes in the structure
     * ')
      CALL SET_DEFAULT(
     *'NCSM:    <0>    - number of subunits in the input model')
      CALL SET_DEFAULT(
     *'                  in RF used to define RAD, in TF only for scorin
     *g')
      CALL SET_DEFAULT(
     *'NPTD:   <1> - PRF :number of additional peaks from PRF or RF')

       CALL SET_DEFAULT(
     *'CORR_FLAG:  <D>,F,O  - D real CC calculation, F CC by !F!, O old
     *style')
      CALL SET_DEFAULT(
     *'LIST: <>           - ')
       CALL SET_DEFAULT(
     *'DOC:  <>           - ')
       CALL SET_DEFAULT(
     *'LAP:  <N>,Y        - Y - var1 for Summary')
       CALL SET_DEFAULT(
     *'CHECK_SOL:  <>     - ')
c -----------------------------------------------

      CALL SET_DEFAULT(' ')
      CALL SET_DEFAULT(
     *'       Output files:  (rotated & translated MODEL + MODEL_2):')
      CALL SET_DEFAULT(
     *'                       molrep.crd  - if input FILE-MODEL in forma
     *t BLANC')
      CALL SET_DEFAULT(
     *'                       molrep.pdb  - if input FILE-MODEL in forma
     *t PDB')
      CALL SET_DEFAULT(
     *'                       molrep_rf.tab  - list of peaks of Rotation
     * function')
      CALL SET_DEFAULT(
     *'                                        or file defined by keywor
     *d FILE_T')
      CALL SET_DEFAULT(
     *'                       molrep.doc  - log file')
      CALL SET_DEFAULT(
     *'                       molrep.xml  - final xml information')
      CALL SET_DEFAULT(' ')
      CALL SET_DEFAULT(
     *'   SCORE is product Correlation Coeffitient, value of')
      CALL SET_DEFAULT(
     *'         Packing function and maximal value of Packing index')
      CALL SET_DEFAULT(
     *'   Zscore = TF/SIG - value of Translation Functiob by sigma ')
      CALL SET_DEFAULT(
     *'   Zscore   means: > 9.0           - definitly solution ')
      CALL SET_DEFAULT(
     *'                   < 9.0 and > 6.0 - solution')
      CALL SET_DEFAULT(
     *'                   < 6.0 and > 5.0 - maybe solution')
      CALL SET_DEFAULT(
     *'                   < 5.0 and > 4.5 - maybe not solution,')
      CALL SET_DEFAULT(
     *'                   < 4.5           - probably not solution')
      CALL SET_DEFAULT(' ')
      CALL SET_DEFAULT(
     *'   You can stop program safely if you create in current')
      CALL SET_DEFAULT(
     *'   directory or in PATH_SCR (if option "-ps" is used) file:')
      CALL SET_DEFAULT(' ')
      CALL SET_DEFAULT(
     *'   molrep_stop_signal.xml   (contents does not matter)')
      CALL SET_DEFAULT(' ')
      CALL SET_DEFAULT(
     *'   You can find some information about how to use molrep ')
      CALL SET_DEFAULT(
     *'   and use it as tutorial in: ../molrep/molrep_check/readme')
      CALL SET_DEFAULT(' ')

      LINE =
     *'   Tips:'
      CALL SET_DEFAULT(LINE)
      CALL SET_DEFAULT(' ')
      LINE =
     *'  1.'
      CALL SET_DEFAULT(LINE)
      LINE =
     *'    In the beginning use molrep without keywords'
      CALL SET_DEFAULT(LINE)
      LINE =
     *'    or only SIM (default 0.35)'
      CALL SET_DEFAULT(LINE)
      LINE =
     *'  2.'
      CALL SET_DEFAULT(LINE)
      LINE =
     *'    In case with pseudo-translation use also "PST N"'
      CALL SET_DEFAULT(LINE)
      LINE =
     *'  3.'
      CALL SET_DEFAULT(LINE)
      LINE =
     *'    If input model is an ensemble of models'//
     *' (for example from MoRDa)'
      CALL SET_DEFAULT(LINE)
      LINE =
     *'    try also "NMR 1" (modified RF) and '
      CALL SET_DEFAULT(LINE)
      LINE =
     *'    "NMR -1" means only first model from ensemble.'
      CALL SET_DEFAULT(LINE)
      LINE =
     *'  4.'
      CALL SET_DEFAULT(LINE)
      LINE =
     *'    If you are searching additional part of structure'//
     *' in the map'
      CALL SET_DEFAULT(LINE)
      LINE = '    after refmac: '//
     *'"molrep -f refmac.mtz -m model.pdb -mx refmac.pdb"'
      CALL SET_DEFAULT(LINE)
      LINE =
     *'    use "LABIN F=FWT PH=PHWT FD=FP SIGFD=SIGFP"'
      CALL SET_DEFAULT(LINE)
      LINE =
     *'    and "DIFF M","SIM -1" (i.e. not use SIM)'
      CALL SET_DEFAULT(LINE)
      LINE =
     *'    also you can try "PRF Y" or "PRF S" '
      CALL SET_DEFAULT(LINE)
      LINE =
     *'  5.'
      CALL SET_DEFAULT(LINE)
      LINE =
     *'    In difficult case play with SIM, RESMIN and NP'
      CALL SET_DEFAULT(LINE)

      LINE =
     *'  6.'
      CALL SET_DEFAULT(LINE)
      LINE =
     *'    To check alternative space groups use "SG ALL"'
      CALL SET_DEFAULT(LINE)
      LINE =
     *'  7.'
      CALL SET_DEFAULT(LINE)
      LINE =
     *'    For "DYAD M" useful keywords are "ALL","NPTD",'//
     *'"NPT" and "NML"'
      CALL SET_DEFAULT(LINE)
      LINE =
     *'                 also "DIM" - dimer search and "SELF"'
      CALL SET_DEFAULT(LINE)
      LINE =
     *'  8.'
      CALL SET_DEFAULT(LINE)
      LINE =
     *'    It is easy to repeat calculation using script file "molrep.bt
     *c"'
      CALL SET_DEFAULT(LINE)
      LINE =
     *'                             which program creates automatically')
      CALL SET_DEFAULT(LINE)
      CALL SET_DEFAULT(' ')
C ---
      CALL SET_DEFAULT('?')
C -------------------------------------------
C ---------------------------
C      1  2   3   4    5  6   7     8    9    10    11    12  13  14  15
C     F  SF F(-) SF(-) DP SDP INTP SINTP INTM SINTM FREE  PH  FOM FD SIGFD
C --
      LINE='LABIN'
      CALL ASK(LINE)
      CALL LENSTR_BL(LINE,LEN)
      IF(LEN.LT.1.OR.LINE(1:1).EQ.','.OR.LINE(1:1).EQ.' ') THEN
        LINE_CCP4 = ' '
      ELSE
        LINE_CCP4 = 'LABIN '//LINE(1:LEN)
        CALL CLEAR_LINE(LINE_CCP4)
      ENDIF
C ---
      LINE='F'
      CALL ASK(LINE)
      LABEL(1)=LINE
      IF(IDEFAULT_F.EQ.1.AND.LABEL(1)(1:1).EQ.',') THEN
        LABEL(1) = DEFAULT_F
      ENDIF
C ---
      LINE='SIGF'
      CALL ASK(LINE)
      LABEL(2)=LINE
      IF(IDEFAULT_SIGF.EQ.1.AND.LABEL(2)(1:1).EQ.',') THEN
        LABEL(2) = DEFAULT_SIGF
      ENDIF
C ---
C      LINE='FREE'
C      CALL ASK(LINE)
C      LABEL(11)=LINE
C ---
      LINE='F(-)'
      CALL ASK(LINE)
      LABEL(3)=LINE
C ---
      LINE='SIGF(-)'
      CALL ASK(LINE)
      LABEL(4)=LINE
C ---
      LINE='DP'
      CALL ASK(LINE)
      LABEL(5)=LINE
C ---
      LINE='SIGDP'
      CALL ASK(LINE)
      LABEL(6)=LINE
C ---
      LINE='I'
      CALL ASK(LINE)
      LABEL(7)=LINE
      IF(IDEFAULT_F.EQ.2.AND.LABEL(7)(1:1).EQ.',') THEN
        LABEL(7) = DEFAULT_F
      ENDIF
      IF(LABEL(7)(1:1).NE.',') THEN
        LABEL(1) = ','
        LABEL(2) = ','
      ENDIF
C ---
      LINE='SIGI'
      CALL ASK(LINE)
      LABEL(8)=LINE
      IF(IDEFAULT_SIGF.EQ.1.AND.LABEL(8)(1:1).EQ.','.AND.
     *   IDEFAULT_F.EQ.2                         ) THEN
        LABEL(8) = DEFAULT_SIGF
      ENDIF
C ---
      LINE='I(-)'
      CALL ASK(LINE)
      LABEL(9)=LINE
C ---
      LINE='SIGI(-)'
      CALL ASK(LINE)
      LABEL(10)=LINE
C ---
      LINE='PH'
      CALL ASK(LINE)
      LABEL(12)=LINE
C ---
      LINE='FOM'
      CALL ASK(LINE)
      LABEL(13)=LINE
C ---
      LINE='FD'
      CALL ASK(LINE)
      LABEL(14)=LINE
C ---
      LINE='SIGFD'
      CALL ASK(LINE)
      LABEL(15)=LINE
C ---
      LINE ='FILE_F'
      CALL ASK(LINE)
      NAMEF=LINE
C ---
      LINE='FILE_M'
      CALL ASK(LINE)
      NAMEM=LINE
C ---
      LINE='RESMAX'
      CALL ASK(LINE)
      READ(LINE,*)    RESX
C ---
      LINE='RESMIN'
      CALL ASK(LINE)
      READ(LINE,*)    RBOFF
C ---
      LINE='RFSIG'
      CALL ASK(LINE)
      READ(LINE,*)   RMS_INPUT
C ---
      LINE='RFLIM'
      CALL ASK(LINE)
      READ(LINE,*)   DLIM_RF
C ---
c      LINE='RES_T'
c      CALL ASK(LINE)
c      READ(LINE,*)    RESN_T
C ---
c      LINE='RES_R'
c      CALL ASK(LINE)
c      READ(LINE,*)    RESN_R
C ----
      LINE='SIM'
      CALL ASK(LINE)
      READ(LINE,*) QUAL
C ----
      LINE='COMPL'
      CALL ASK(LINE)
      READ(LINE,*) COMPL
C ----
      LINE='BADD'
      CALL ASK(LINE)
      READ(LINE,*)  BADD
C ----
      LINE='BOFF'
      CALL ASK(LINE)
      READ(LINE,*)  BOFF
C ----
      LINE='BADD_SCL'
      CALL ASK(LINE)
      READ(LINE,*)  BADD_SCL
C ---
      LINE='RES_SCL'
      CALL ASK(LINE)
      READ(LINE,*) RESN_SCL
C ---
      LINE='CHI'
      CALL ASK(LINE)
      READ(LINE,*)  CHI_IN
C ---
      LINE='SCALE'
      CALL ASK(LINE)
      READ(LINE,*) COEF_IN
C ----
      LINE='MODE'
      CALL ASK(LINE)
      MODE=LINE(1:1)
C ----
      LINE='DOM'
      CALL ASK(LINE)
      DOM=LINE(1:1)
C ----
      LINE='NP'
      CALL ASK(LINE)
      READ(LINE,*)  NPEAK
C ----
      LINE='NP2'
      CALL ASK(LINE)
      READ(LINE,*)  NPEAK2
C ----
      LINE='NPT'
      CALL ASK(LINE)
      READ(LINE,*)  NPT
C ----
      LINE='RAD'
      CALL ASK(LINE)
      READ(LINE,*) ARAD
C ---
      LINE='LMIN'
      CALL ASK(LINE)
      READ(LINE,*) LMIN
      IF(LINE(1:1).EQ.',') LMIN = -2
C ----
      LINE='LMAX'
      CALL ASK(LINE)
      READ(LINE,*) LMAX
C ----
      LINE='MODEL_2'
      CALL ASK(LINE)
      NAME2=LINE
C ----
      LINE='FILE_DER'
      CALL ASK(LINE)
      NAME_DER=LINE
C ----
      LINE='ANISO'
      CALL ASK(LINE)
      ANISO=LINE(1:1)
C ----
      LINE='PACK'
      CALL ASK(LINE)
      PACK=LINE(1:1)
C ----
      LINE='ALL'
      CALL ASK(LINE)
      ALL=LINE(1:1)
C ----
      LINE='ANGLES'
      CALL ASK(LINE)
      READ(LINE,*) ANGLES(1),ANGLES(2),ANGLES(3)
C ----
      LINE='CENTRE'
      CALL ASK(LINE)
      READ(LINE,*) CVECTOR(1),CVECTOR(2),CVECTOR(3)
C ----
      LINE='FUN'
      CALL ASK(LINE)
      FUN=LINE(1:1)
C ----
      LINE='LIST'
      CALL ASK(LINE)
      LIST=LINE(1:1)
C -------------
      LINE='NMON'
      CALL ASK(LINE)
      READ(LINE,*) NMON
C -------------
      LINE='NMON_EXP'
      CALL ASK(LINE)
      READ(LINE,*) NMON_EXP
C --------------
      LINE='P2'
      CALL ASK(LINE)
      READ(LINE,*) PERCENT_2
C --------------
      LINE='DIFF'
      CALL ASK(LINE)
      DIFF=LINE(1:1)
C --------------
      LINE='PST'
      CALL ASK(LINE)
      PST=LINE(1:1)
C --------------
      LINE='INVERM'
      CALL ASK(LINE)
      INVER1=LINE(1:1)
C --------------
      LINE='INVER'
      CALL ASK(LINE)
      INVER=LINE(1:1)
C --------------
      LINE='VPST'
      CALL ASK(LINE)
      READ(LINE,*) TVECTOR(1),TVECTOR(2),TVECTOR(3)
C --------------
      LINE='DIST'
      CALL ASK(LINE)
      READ(LINE,*) DIST_MIN,DIST_MAX,DIST_DPAR
C --------------
      LINE='AXIS'
      CALL ASK(LINE)
      READ(LINE,*) CHI_DYAD
C -------------
      LINE='DELTA'
      CALL ASK(LINE)
      READ(LINE,*) DELTA, DELTA2
C --------------
      LINE='NOSG'
      CALL ASK(LINE)
      READ(LINE,*) NOSPGR
C --------------
      LINE='SG'
      CALL ASK(LINE)
      SPGR_INP = LINE
      IF(LINE(1:1).EQ.',') THEN
        SPGR_INP = ' '
      ELSE
      ENDIF
C --------------
      LINE='NMR'
      CALL ASK(LINE)
      READ(LINE,*) NMR
C --------------
      LINE='SURF'
      CALL ASK(LINE)
      SURF=LINE(1:1)
C -------------
      LINE='SURFX'
      CALL ASK(LINE)
      SURFX=LINE(1:1)
C -------------
      LINE='TEST'
      CALL ASK(LINE)
      TEST=LINE(1:1)
C -------------
      LINE='STICK'
      CALL ASK(LINE)
      STICK=LINE(1:1)
C -------------
      LINE='PRF'
      CALL ASK(LINE)
      PRF=LINE(1:1)
C -------------
      LINE='FILE_T'
      CALL ASK(LINE)
      NAME_TAB=LINE
C -------------
      LINE='FILE_T2'
      CALL ASK(LINE)
      NAME_TAB2=LINE
C -------------
      LINE='FILE_TSR'
      CALL ASK(LINE)
      NAME_TSRF=LINE
C -
      LINE='FILE_TSRF'
      CALL ASK(LINE)
      IF(NAME_TSRF(1:1).EQ.','.OR.NAME_TSRF(1:1).EQ.' ')
     * NAME_TSRF=LINE
C -------------
      LINE='FILE_M2'
      CALL ASK(LINE)
      NAMEM2=LINE
C -------------
      LINE='FILE_S'
      CALL ASK(LINE)
      NAME_SEQ=LINE
C -------------
      LINE='FILE_S2'
      CALL ASK(LINE)
      NAME_SEQ2=LINE
C -------------
      LINE='SEQ'
      CALL ASK(LINE)
      SEQ=LINE(1:1)
C -------------
      LINE='LH'
      CALL ASK(LINE)
      LH=LINE(1:1)
C -------------
      LINE='DB'
      CALL ASK(LINE)
      DB=LINE(1:1)
C -------------
      LINE='SCORE'
      CALL ASK(LINE)
      SCORE_FLAG=LINE(1:1)
C -------------
      LINE='DYAD'
      CALL ASK(LINE)
      DYAD=LINE(1:1)
C -------------
      LINE='LOCK'
      CALL ASK(LINE)
      LOCK=LINE(1:1)
C -------------
      LINE='NSRF'
      CALL ASK(LINE)
      READ(LINE,*) NP_SRF
C -------------
      LINE='P1'
      CALL ASK(LINE)
      P1_KEY = LINE(1:1)
C --------------
      LINE='NPTD'
      CALL ASK(LINE)
      READ(LINE,*) NPT_DM
C --------------
      LINE='NREFR'
      CALL ASK(LINE)
      READ(LINE,*) NREFR
C --------------
      LINE='NREF'
      CALL ASK(LINE)
      READ(LINE,*) NREF
C --------------
      LINE='NCS'
      CALL ASK(LINE)
      READ(LINE,*) NCS
C --------------
      LINE='NCSM'
      CALL ASK(LINE)
      READ(LINE,*) NCSM
C --------------
      LINE='NREFP'
      CALL ASK(LINE)
      READ(LINE,*) NREFP
C --------------
      LINE='RES_RB'
      CALL ASK(LINE)
      READ(LINE,*) RSMAX_RB
C --------------
      LINE='DSCALE'
      CALL ASK(LINE)
      READ(LINE,*) DSCALE
C --------------
      LINE='DSCALEM'
      CALL ASK(LINE)
      READ(LINE,*) DSCALE1
C --------------
      LINE='ROLIM'
      CALL ASK(LINE)
      IF(LINE(1:1).NE.','.AND.LINE(1:1).NE.' ') THEN
        READ(LINE,*) ROLIM
      ENDIF
C --------------
      LINE='DLIM'
      CALL ASK(LINE)
      IF(LINE(1:1).NE.','.AND.LINE(1:1).NE.' ') THEN
        READ(LINE,*) DLIM
      ENDIF
C --------------
      LINE='DRAD'
      CALL ASK(LINE)
      IF(LINE(1:1).NE.','.AND.LINE(1:1).NE.' ') THEN
        READ(LINE,*) DRAD
      ENDIF
C --------------
      LINE='DRAD_PACK'
      CALL ASK(LINE)
      IF(LINE(1:1).NE.','.AND.LINE(1:1).NE.' ') THEN
        READ(LINE,*) DRAD_PACK
      ENDIF
C --------------
      LINE='ORIGIN'
      CALL ASK(LINE)
      READ(LINE,*) ORIGX,ORIGY,ORIGZ
C --------------
      LINE='DZNCS'
      CALL ASK(LINE)
      READ(LINE,*) IDZNCS
C --------------
      LINE='PHASE'
      CALL ASK(LINE)
      NAMEPH=LINE
      IF(LINE(1:1).EQ.'+') PHASE = 'Y'
      IF(LINE(1:1).EQ.'-') PHASE = '-'
C -------------
      LINE='PATH_SCR'
      CALL ASK(LINE)
      PATH_SCR_KEYWORD=LINE
C -------------
c      LINE='ADD'
c      CALL ASK(LINE)
c      FILE_KEY=LINE
C -------------
       LINE='FULL'
       CALL ASK(LINE)
       FULL=LINE(1:1)
C -------------
       LINE='CORR_FLAG'
       CALL ASK(LINE)
       CORR_FLAG=LINE(1:1)
C -------------
       LINE='LAP'
       CALL ASK(LINE)
       LAP=LINE(1:1)
C -------------
       LINE='DIM'
       CALL ASK(LINE)
       DIM=LINE(1:1)
C -------------
       LINE='SELF'
       CALL ASK(LINE)
       SELF=LINE(1:1)
C -------------
       LINE='CHECK_SOL'
       CALL ASK(LINE)
       CHECK_SOL=LINE(1:1)
C --------------
       LINE='NML'
       CALL ASK(LINE)
       READ(LINE,*) NML
C --------------
      LINE='RADS'
      CALL ASK(LINE)
      READ(LINE,*) RADS
C --------------
      LINE='VS'
      CALL ASK(LINE)
      READ(LINE,*) VS(1),VS(2),VS(3)
C -------------
      IF(RBOFF.LE.0.001) THEN
        IF(RESN_R.GT.0.01) RBOFF = RESN_R
        IF(RESN_T.GT.0.01.AND.RESN_T.LT.RBOFF) RBOFF = RESN_T
        RESN_R = 0.0
        RESN_T = 0.0
      ENDIF
C ---
      IF(RBOFF.LT.0.0001.AND.BOFF.GT.0.001) RBOFF = SQRT(BOFF/2.0)
C ---
      MOLREP_PARAM(1:1)   = MODE
      MOLREP_PARAM(2:2)   = ANISO
      MOLREP_PARAM(3:3)   = PACK
      MOLREP_PARAM(4:4)   = FUN
      MOLREP_PARAM(5:5)   = LIST
      MOLREP_PARAM(6:6)   = MTZ
      MOLREP_PARAM(7:7)   = PST
      MOLREP_PARAM(8:8)   = SURF
      MOLREP_PARAM(9:9)   = INVER
      MOLREP_PARAM(10:10) = PRF
      MOLREP_PARAM(11:11) = DIFF
      MOLREP_PARAM(12:12) = DYAD
      MOLREP_PARAM(13:13) = STICK
      MOLREP_PARAM(16:16) = TEST
      MOLREP_PARAM(17:17) = LOCK
      MOLREP_PARAM(18:18) = INVER1
      MOLREP_PARAM(19:19) = ALL
      MOLREP_PARAM(20:20) = CCP4
      MOLREP_PARAM(21:21) = PHASE
C     MOLREP_PARAM(22:22) - will be used
      MOLREP_PARAM(23:23) = DOM
      MOLREP_PARAM(24:24) = SEQ
      MOLREP_PARAM(25:25) = LH
      MOLREP_PARAM(26:26) = DB
      MOLREP_PARAM(27:27) = SCORE_FLAG
      MOLREP_PARAM(28:28) = P1_KEY
      MOLREP_PARAM(29:29) = FULL
      MOLREP_PARAM(30:30) = SURFX
      MOLREP_PARAM(31:31) = LAP
      MOLREP_PARAM(32:32) = CHECK_SOL
      MOLREP_PARAM(33:33) = SELF
      MOLREP_PARAM(34:34) = CORR_FLAG
      MOLREP_PARAM(35:35) = DIM

      IMOLREP_PARAM(1)  = LMIN
      IMOLREP_PARAM(2)  = LMAX
      IMOLREP_PARAM(3)  = NPEAK
      IMOLREP_PARAM(4)  = NPT
      IMOLREP_PARAM(5)  = NMON
      IMOLREP_PARAM(6)  = NOSPGR
      IMOLREP_PARAM(7)  = NP_SRF
      IMOLREP_PARAM(8)  = NPT_DM
      IMOLREP_PARAM(9)  = NMR
      IMOLREP_PARAM(10) = NPEAK2
      IMOLREP_PARAM(11) = NREF
      IMOLREP_PARAM(12) = NREFP
      IMOLREP_PARAM(13) = NREFR
      IMOLREP_PARAM(14) = NCS
      IMOLREP_PARAM(15) = IDELETE
      IMOLREP_PARAM(16) = NCSM
      IMOLREP_PARAM(17) = NMON_EXP
      IMOLREP_PARAM(18) = NML

      RMOLREP_PARAM( 1) = CHI_IN
      RMOLREP_PARAM( 2) = COEF_IN
      RMOLREP_PARAM( 3) = RESN_R
      RMOLREP_PARAM( 4) = RESN_T
      RMOLREP_PARAM( 5) = RESX
      RMOLREP_PARAM( 6) = COMPL
      RMOLREP_PARAM( 7) = QUAL
      RMOLREP_PARAM( 8) = BADD
      RMOLREP_PARAM( 9) = ARAD
      RMOLREP_PARAM(10) = PERCENT_2
      RMOLREP_PARAM(11) = RESN_SCL
      RMOLREP_PARAM(12) = DIST_MIN
      RMOLREP_PARAM(13) = DIST_MAX
      RMOLREP_PARAM(14) = DIST_DPAR
      RMOLREP_PARAM(15) = DELTA
      RMOLREP_PARAM(16) = CHI_DYAD
      RMOLREP_PARAM(17) = DELTA2
      RMOLREP_PARAM(18) = BADD_SCL
      RMOLREP_PARAM(19) = DSCALE
      RMOLREP_PARAM(20) = DSCALE1
      RMOLREP_PARAM(21) = ROLIM
      RMOLREP_PARAM(22) = DRAD
      RMOLREP_PARAM(23) = ORIGX
      RMOLREP_PARAM(24) = ORIGY
      RMOLREP_PARAM(25) = ORIGZ
      RMOLREP_PARAM(26) = RMAX
      RMOLREP_PARAM(27) = RMAXM
      RMOLREP_PARAM(28) = RESOL_D
      RMOLREP_PARAM(29) = RMS_INPUT
      RMOLREP_PARAM(30) = DLIM_RF
      RMOLREP_PARAM(31) = DLIM
      RMOLREP_PARAM(32) = RSMAX_RB
      RMOLREP_PARAM(33) = RBOFF
      RMOLREP_PARAM(34) = IDZNCS
      RMOLREP_PARAM(35) = DRAD_PACK
      RMOLREP_PARAM(36) = RADS
      RMOLREP_PARAM(37) = VS(1)
      RMOLREP_PARAM(38) = VS(2)
      RMOLREP_PARAM(39) = VS(3)
C ---------------