path: root/graphics/mcf2graph/CHANGELOG

*******************************************************************************
 Changelog of mcf2graph software package          by Akira Yamaji 2022-10-10
*******************************************************************************
[ver. 4.88  / 2022-10-10]
  -change format of mcf_library.mcf
  -update MCF manual,example
  -update mcf_library.mcf

[ver. 4.87  / 2022-08-22]
  -change format of mcf_library.mcf
  -change output file name
  -update MCF manual,example

[ver. 4.86  / 2022-07-18]
  -fix bug in function mc_query()
  -update mcf_library.mcf

[ver. 4.85  / 2022-06-12]
  -fix bug in function mc_query()
  -update mcf_library.mcf
  -update MCF manual

[ver. 4.84  / 2022-05-08]
  -fix bug in atom drawing
  -improve report output
  -update mcf_library.mcf

[ver. 4.83  / 2022-03-27]
  -fix bug in bond check
  -change fuction name
   check() => mc_check()
   query() => mc_query()
  -improve report output
  -update mcf_library.mcf
  -update MCF manual

[ver. 4.82  / 2022-03-13]
  -add new example file
   mcf_exa_code.tex (example include code)
   mcf_exa_code.pdf
  -change file name
   mf_data_base.mcf => mcf_library.mcf
  -update mcf2graph.mp
  -update mcf_library.mcf
  -update MCF example

[ver. 4.81  / 2022-02-27]
  -update mcf2graph.mp
  -update MCF manual

[ver. 4.80  / 2022-02-20]
  -update mcf2graph.mp
  -update mcf_data_base.mcf
  -update MCF manual,example

[ver. 4.79  / 2022-01-22]
  -fix bug in numbering atom,bond

[ver. 4.78  / 2022-01-17]
  -from this version use MetaPost only
  -change file name
   mcf2graph.mf => mcf2graph.mp
   mcf_exa_soc.mf => mcf_exa_soc.mp
   mcf_man_soc.mf => mcf_exa_soc.mp
  -change function name
   beginfont => beginfigm
   endfont => endfigm
  -delete style file mcf_setup.sty
  -update mcf_example.tex
   typeset with LuaLaTeX
  -update mcf_data_base.mcf
  -update MCF manual,example

[ver. 4.77  / 2022-01-02]
  -change syntax of add group
   {a'}:*/_ : {a}:/*_
   {a'}:/*_ : {a}:*/_
  -update mcf_data_base.mcf
  -update MCF manual,example

[ver. 4.76  / 2022-12-20]
  -change syntax of bond type
   {a<}=dl => {a'}=dr
   {a<}=dr => {a'}=dl
  -change syntax of fused ring
   {(a<,b)}=?6  => (a',b)=?6
   {(a<,b)}=?5  => (a',b)=?5
   {(a<,b<)}=?6 => (a',b')=?6
  -change syntax of serial number'
    {a--b} => {a:b}
  -update mcf_data_base.mcf
  -update MCF manual,example

[ver. 4.75  / 2022-12-12]
  -change syntax of bond type
   {a<}=dl : {a}=dr
   {a<}=dr : {a}=dl
  -change syntax of fused ring
   {(a<,b)}=?6  : (a,b)=?6[3]
   {(a<,b)}=?5  : (a,b)=?5[2]
   {(a<,b<)}=?6 : (a,b)=?6[2]
  -update mcf_data_base.mcf
  -update MCF manual,example

[ver. 4.74  / 2021-11-23]
  -change syntax of fused ring
   (a,b)=?6[4] => (a,b)=?6
   (a,b)=?5[3] => (a,b)=?5
   (a,b)=?4[2] => (a,b)=?4
  -update mcf_data_base.mcf
  -update MCF manual,example

[ver. 4.73  / 2021-10-10]
  -update mcf_data_base.mcf
  -update MCF manual,example

[ver. 4.72  / 2021-09-20]
  -change syntax of beginfont()
    keep file open 'f+' => 'v+'
    enable to use default input file name
  -change syntax of query()
    input file name 'i:' => 'f:'
  -fix bug in beginfont(),endfont
  -fix bug in query()
  -fix bug in expand mode
  -update mcf_data_base.mcf
  -update MCF manual,example

[ver. 4.71  / 2021-09-05]
  -add function query() for data base file
  -update mcf_data_base.mcf
  -update MCF manual,example

[ver. 4.70  / 2021-08-01]
  -change syntax of @(x,y)
    @(x,y)  : Move (x,y) from current position
    @$(x,y) : Move (x,y) from origin(@1)
  -add bond type for glycan
    arc_lb  : arc left > bottom
    arc_br  : arc bottom > right
    arc_lbr : arc left > bottom > right
    arc_ltr : arc left > top > right
  -update mcf_data_base.mcf
  -update MCF manual,example

[ver. 4.69  / 2021-07-18]
  -add bond type wf_r,wb_r,bd_r for steric ring
  -update mcf_data_base.mcf
  -update MCF manual,example

[ver. 4.68  / 2021-06-28]
  -fix bug in data base file handling
  -update mcf_data_base.mcf
  -update MCF manual,example

[ver. 4.67  / 2021-06-13]
  -fix bug in bond color
  -update mcf_data_base.mcf
  -update MCF manual,example

[ver. 4.66  / 2021-06-06]
  -add binary operator in {...}
    { a -- b , ...} : { a,a+1,...,b , ...} (a<b)
  -change option parameters
     sw_numberA=1 => sw_numbering=Atom
     sw_numberA=2 => sw_numbering=Atom+Brock
     sw_numberA=3 => sw_numbering=Atom+Inverse
     sw_numberB=1 => sw_numbering=Bond
     sw_numberB=2 => sw_numbering=Bond+Brock
     sw_numberB=3 => sw_numbering=Bond+Inverse
     sw_fframe=1 => sw_frame=Outside
     sw_fframe=2 => sw_frame=Inside
     sw_fframe=3 => sw_frame=Outside+Inside=Bothside
     sw_aframe=1 => sw_frame=sw_frame+Atom
     sw_mframe=1 => sw_frame=sw_frame+Mol
     numberA_start,numberB_start => numbering_start
     numberA_end,numberB_end => numbering_end
     Info1 => Info
     Info2 => Info+Table
     Info_t => Info+Temp
     Mcode_t => Mcode+Temp
     Report_t => Report+Temp
     None_Info_t => Font+Info+Temp
     None_Mcode_t => Font+Mcode+Temp
     None_Report_t => Font+Report+Temp
     None_Info_Mcode_t => Font+Info+Mcode+Temp
  -delete option parameters
     sw_numberA,sw_numberB,numberA_start,numberA_end,
     numberB_start,numberB_end,
     sw_fframe,sw_aframe,sw_mframe
  -update mcf_data_base.mcf
  -update MCF manual,example

[ver. 4.65  / 2021-05-23]
  -add parameter for sw_output
    None_Info_t  :  output font,'temp-info.aux'
    None_Mcode_t :  output font,'temp-mc.aux'
    None_Report_t : output font,'temp-report.aux'
    None_Info_Mcode_t :
      output font,'temp-info.aux','temp-mc.aux'
  -update mcf_data_base.mcf
  -update MCF manual,example

[ver. 4.64  / 2021-05-05]
  -add parameter for sw_output
    Mcode   : output MCF aux files
    Mcode_t : output 'temp-mc.aux'
    Info_t  : output 'temp-info.aux'
  -update MCF manual,example

[ver. 4.63  / 2021-04-18]
  -add option parameter sw_output
     sw_calc   =1 => sw_output=None
     sw_aux_out=1 => sw_output=Info1
     sw_aux_out=2 => sw_output=Info2
     sw_rep_out=1 => sw_output=Report
     sw_mol_out=1 => sw_output=MOL2k
     sw_mol_out=2 => sw_output=MOL3k
  -delete option parameters
     sw_calc,sw_aux_out,sw_rep_out,sw_mol_out,
     sw_file_open
  -change molecular data base format
     end MCF : "-" => "+"
  -update MCF manual,example

[ver. 4.62  / 2021-04-04]
  -add molecular data base file
     'mcf_data_base.mcf'
  -improve function beginfont()
     able to use molecular data base file
  -add option parameter sw_file_open
  -improve function check()
  -update MCF manual,example

[ver. 4.61  / 2021-03-21]
  -change syntax
     @.$n => @$n
     &.$n => &$n
  -change function name
     check_mc() => check()
  -improve function check()
  -update MCF manual,example

[ver. 4.60  / 2021-03-07]
  -$n (0<=n<360) can use as absolute angle
  -change option parameter name
     ratio_zebragap_bond => ratio_hashgap_bond
     offset_zebra_gap => offset_hash_gap
  -improve function check_mc()
  -update MCF manual,example
     pk font => eps(mps) file

[ver. 4.59  / 2021-02-28]
  -add command @(x,y) : move to (x,y)
  -improve function check_mc()
  -improve report output
  -delete option parameter sw_indent_off
  -update MCF manual,example

[ver. 4.58  / 2021-02-21]
  -change syntax
     "+" => p_
     "-" => n_
  -add function check_mc()
  -update MCF manual,example

[ver. 4.57  / 2021-02-11]
  -change syntax
     n:@ => @n
     n:# => &n
     &"+" => "+"
     &"-" => "-"
     |=n  => #n
     =|   => ##
  -delete command ``
  -delete command a@#b
  -delete command A[1],A[-1]
  -delete bond type d,w,z
  -fix bug in MOL file output
  -update MCF manual,example

[ver. 4.56  / 2021-01-31]
  -fix bug in molecular weight calculation
  -fix bug in report output
  -fix bug in MOL file output
  -improve parts definition
  -improve global ext() setting
  -update MCF manual,example

[ver. 4.55  / 2021-01-03]
  -fix bug in molecular weight calculation
  -fix bug in charged atom calculation
  -add commands
     ?!   : /_,!
     ??   : /_^35,/_-35
     /?!  : isopropyl
     /??! : tert-butyl
  -change syntax
     /N!_ => /N?! : dimethylamino
  -update MCF manual,example

[ver. 4.54  / 2020-12-12]
  -fix bug in report output
  -update MCF manual,example

[ver. 4.53  / 2020-11-03]
  -improve inline definition
  -update MCF manual(add index),example

[ver. 4.52  / 2020-08-30]
  -improve aux file output,input
  -update MCF manual,example

[ver. 4.51  / 2020-08-10]
  -improve aux file output,input
  -add style file mcf_setup.sty
  -update MCF manual,example

[ver. 4.50  / 2020-07-26]
  -fix bug in function add()
  -delete file mcf_man_soc-064.mps
  -update MCF manual,example

[ver. 4.49  / 2020-07-09]
  -improve command !,!n
  -delete command !0
  -improve function ext()
  -add command
     ext_clear: reset global ext()
  -fix bug in environment setting
  -update MCF manual,example

[ver. 4.48  / 2020-01-26]
  -add command  a@#b : a:@,b:#
  -update MCF manual

[ver. 4.47  / 2019-12-15]
  -fix bug in fused ring
  -change option parameter name
     sw_subst_off => sw_group_off
  -update MCF manual

[ver. 4.46  / 2019-12-08]
  -miner update mcf2graph.mf
  -update MCF manual

[ver. 4.45  / 2019-10-05]
  -improve function ext()
  -delete option parameter sw_auxfix
     sw_auxfix=1 => sw_aux_out=2
  -update MCF manual,example

[ver. 4.44  / 2019-07-07]
  -improve to ignore unknown command

[ver. 4.43  / 2019-06-23]
  -add binary operator for add()
     a << b : a rotated b
  -improve embedded font
  -update MCF manual

[ver. 4.42  / 2019-05-26]
  -add function for add()
     plus     : circled plus
     minus    : circled minus
     lonepair : lonepair
  -add binary operator for add()
     a ** b : a scaled b
     a /* b : point of b scaled a
  -add variable for add()
     A[n]up    : dir An
     A[n]left  : dir An+90
     A[n]right : dir An-90
     A[n]down  : dir An+180
     B[n]up    : dir Bn
     B[n]left  : dir Bn+90
     B[n]right : dir Bn-90
     B[n]down  : dir Bn+180
  -change variable for add()
     A[n]dir => A[n]ang
     A[n]ang : angle of An
     B[n] => Bm[n]
     B[n] : bond position => path
  -improve label emulation
  -update MCF manual

[ver. 4.41  / 2019-05-11]
  -change syntax
     |<=,=>|  =>  |=,=|
     ext() => add()
     EXT() => ext()
  -update MCF manual

[ver. 4.40  / 2019-03-21]
  -add function MC()
  -change function name MCa() => MCat()
  -delete function MCc(),MCd(),MCf()
  -add angle parameter mangle
  -add size parameter
     thickness_mframe
  -change size parameter name
     bond_len => blength
     max_bond_length => max_blength
     font_wd,font_ht => fsize(w,h)
     margin_left_right,margin_top_bottom
       => fmargin(w,h)
     thickness_font_frame => thickness_fframe
     thickness_atom_frame => thickness_aframe
  -delete ratio parameter ratio_bond_width
  -delete option parameter sw_solid
  -change option parameter name
     sw_clip        => sw_trimming
     sw_bond_single => sw_single
     sw_fomt_frame  => sw_fframe
     sw_mol_frame   => sw_mframe
     sw_atom_frame  => sw_aframe
  -update MCF manual

[ver. 4.36  / 2019-02-11]
  -fix bug in draw atom,draw bond
  -delete size parameter atomfontsize
  -update MCF manual

[ver. 4.35  / 2019-01-03]
  -fix bug in numbering bond
  -update MCF manual

[ver. 4.34  / 2018-11-11]
  -change default driver(graphicx,hyperref)
   dvipdfmx => pdftex
  -change file name
   mcf_man_soc-064.eps  => mcf_man_soc-064.mps
  -change command-line parameter settings
  -change option parameter name
     sw_report => sw_rep_out
  -update MCF manual

[ver. 4.33  / 2018-06-18]
  -change syntax n:&
     n:& => n:#
  -add command &"c"
  -update MCF manual and examples

[ver. 4.32  / 2018-06-03]
  -add commands C[],N[],O[],S[]
     X[1]  : "{X^+^}"
     X[-1] : "{X^-^}"
  -change option parameter name
     sw_MOLout => sw_mol_out
     sw_auxout => sw_aux_out
  -improve MOL file output
     sw_mol_out=0 : no MOL file
     sw_mol_out=1 : MOL file V2000
     sw_mol_out=2 : MOL file V3000
  -update MCF manual and examples

[ver. 4.31  / 2018-04-16]
  -add command */*n , n:*\* , |<=n
     */*n  : /n~wv
     n:*\* : n:\~wv
     |<=n  : |<,``n
  -update MCF manual and examples

[ver. 4.30  / 2018-01-03]
  -change syntax &n
     &n => n:&
  -improve address error detection
  -improve expand mode
  -update MCF manual and examples

[ver. 4.29  / 2017-10-29]
  -miner update mcf2graph.mf

[ver. 4.28  / 2017-09-15]
  -change syntax #n
    #n => $n
  -update MCF syntax manual

[ver. 4.27  / 2017-09-03]
  -improve function ext(),EXT()
  -update MCF syntax manual

[ver. 4.26  / 2017-08-13]
  -improve label emulation
  -update MCF syntax manual

[ver. 4.25  / 2017-07-23]
  -improve label,arrow emulation
  -change variable name
    Bs[]   => B[]s
    Be[]   => B[]e
    B[]ang => B[]dir
    A[]bra => B[]dir
  -update MCF syntax manual

[ver. 4.24  / 2017-07-17]
  -atom font can be changed
  -update MCF syntax manual

[ver. 4.23  / 2017-06-04]
  -change syntax n*,n\
     n* => n:@
     n\ => n:\
  -update MCF syntax manual

[ver. 4.22  / 2017-05-27]
  -change syntax @(),$()
     @(a,b,...)c => {a,b,...}:c
     $(a,b,...)c => {a,b,...}=c
  -improve function ext()
     add variable Bs[],Be[]
  -update MCF syntax manual

[ver. 4.21  / 2017-05-03]
  -change brock making commands
     '{','}' => '|<','>|'
  -improve report output
  -update MCF syntax manual

[ver. 4.20  / 2017-03-26]
  -change length expression
     length# => length
  -add emulation commands
     dotlabel,drawarrow,drawdblarrow
  -add function MCa(),MCc()
  -delete function draw_vector()
  -update MCF syntax manual

[ver. 4.11  / 2017-03-06]
  -improve function EXT(),ext()
  -update MCF syntax manual

[ver. 4.10  / 2017-02-13]
  -improve function EXT(),ext()
  -update MCF syntax manual

[ver. 4.09  / 2017-01-29]
  -add new function puts()
     put string in EXT(),ext()
  -add new function use_font()
     make font for puts()
  -change option parameter name
     sw_checklist => sw_report
  -update MCF syntax manual

[ver. 4.08  / 2017-01-15]
  -add monoisotopic mass calculation
  -update MCF syntax manual

[ver. 4.07  / 2017-01-09]
  -add new command '!!'  : '!~db'
  -add new command '!!!' : '!~tm'
  -add new substituent '/_' : '/Me'
  -improve molecular weight calculation
  -update MCF syntax manual

[ver. 4.06  / 2017-01-03]
  -miner update
  -corrected molecular examples
  -update MCF syntax manual

[ver. 4.05  / 2016-11-15]
  -improve molecular checklist
  -update MCF syntax manual

[ver. 4.04  / 2016-11-05]
  -improve clipping mode
  -update MCF syntax manual

[ver. 4.03  / 2016-11-03]
  -miner update
  -update MCF syntax manual

[ver. 4.02  / 2016-10-30]
  -add function EXT(),ext()
  -delete option parameter sw_start_vector
  -update MCF syntax manual

[ver. 4.01  / 2016-10-23]
  -many fixes for robustness
  -update MCF syntax manual

[ver. 4.00  / 2016-10-19]
  -change solid mode parameter
   1:solid ratio,2:solid length
  -update MCF syntax manual

[ver. 3.99  / 2016-10-14]
  -miner update
  -update MCF syntax manual
   fixed page number of contents

[ver. 3.98  / 2016-10-10]
  -add option parameter sw_clip (clipping font)
  -add max_bond_length , delete max_bond_width
  -update MCF syntax manual

[ver. 3.97  / 2016-08-21]
  -change bond type name 'ov' to 'si_'
  -add bond type 'wf_','wb_','bd_'
  -update MCF syntax manual

[ver. 3.96  / 2016-08-06]
  -large scaled rings can fuse
   5,6,7,8 membered ring scaled 11/10,12/10,13/10,14/10,15/10
  -update MCF syntax manual

[ver. 3.95  / 2016-07-10]
  -improve bond type 'ov'
  -update MCF syntax manual and example

[ver. 3.94  / 2016-06-19]
  -set maximum ratio atom size / bond length to 0.8
   for avoid error when font size is very small

[ver. 3.93  / 2016-06-11]
  -improve font frame
  -update MCF syntax manual

[ver. 3.92  / 2016-05-05]
  -miner update
  -update MCF syntax manual

[ver. 3.91  / 2016-05-01]
  -add information tag and var for fixed aux file
  -update MCF syntax manual

[ver. 3.90  / 2016-04-28]
  -add parameter 'sw_auxfix'
   fixed aux information format is added
   It is easy to use with spreadsheet software

[ver. 3.89  / 2016-04-10]
  -add new bond type bz (broad dotted)

[ver. 3.88  / 2016-04-06]
  -rename variable 'aux_separater' => 'aux_delimiter'

[ver. 3.87  / 2016-04-04]
  -change aux information delimiter(, => ;)
   a lot of molecular name include ','

[ver. 3.86  / 2016-04-02]
  -change aux output format(command => csv)
  -update MCF syntax manual

[ver. 3.85  / 2016-03-24]
  -change aux output control
  -update MCF syntax manual

[ver. 3.84  / 2016-03-19]
  -improve efficiency of command @,:
  -update MCF syntax manual

[ver. 3.83  / 2016-03-05]
  -change option parameter name
     sw_logout  => sw_auxout
     sw_MOLfile => sw_MOLout
  -update MCF syntax manual

[ver. 3.82  / 2016-02-14]
  -add new commands  ~~,^^,'`,:>
  -update MCF syntax manual

[ver. 3.81  / 2016-02-11]
  -add parameter sw_subst_off,sw_bond_single
  -delete constant _skeltonA_end
  -update MCF syntax manual

[ver. 3.80  / 2016-02-06]
  add new command || , divide CHANGELOG from README
  change e-mail address

[ver. 3.78  / 2016-01-16]
  update MCF syntax manual and MCF luamplib example

[ver. 3.76  / 2015-11-28]
  update MCF syntax manual and MCF example

[ver. 3.75  / 2015-10-17]
  fix bug in command **

[ver. 3.74  / 2015-10-03]
  improve bond infomation of checklist

[ver. 3.72  / 2015-09-22]
  change command ^^ to <  and delete ^^

[ver. 3.71  / 2015-09-18]
  delete command !!,??

[ver. 3.70  / 2015-09-16]
  add new command | ,change syntax of !,!!,?,??

[ver. 3.63  / 2015-09-14]
  add command option of numbering address,update MCF syntax manual

[ver. 3.62  / 2015-09-07]
  improve numbering bond, numbering atom, update MCF syntax manual

[ver. 3.61  / 2015-09-01]
  fix bug in local setting of font_wd# and font_ht#

[ver. 3.59  / 2015-08-23]
  update MCF syntax manual

[ver. 3.58  / 2015-08-18]
  improve calculation of molecular formula and weight

[ver. 3.57  / 2015-08-14]
  improve AUX file format

[ver. 3.55  / 2015-08-04]
  support luamplib(v2.11), renew mcf_mplib_exa.tex

[ver. 3.54  / 2015-08-03]
  maximum item number of MOLinfo can be changed

[ver. 3.53  / 2015-07-29]
  support luamplib(LuaLaTeX)

[ver. 3.52  / 2015-07-20]
  '!!4`2' can use as '{,``2,!4,}'

[ver. 3.51  / 2015-07-19]
  '?6`2' can use as '{,``2,?6,}'

[ver. 3.50  / 2015-07-11]
  first version uploaded to ctan.
******************************************************************************