diff options
Diffstat (limited to 'Master/texmf-dist/metapost')
| -rw-r--r-- | Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf | 436 |
1 files changed, 249 insertions, 187 deletions
diff --git a/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf b/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf index 0ebece8405f..4a3f4a766ab 100644 --- a/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf +++ b/Master/texmf-dist/metapost/mcf2graph/mcf2graph.mf @@ -1,5 +1,5 @@ %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -% mcf2graph ver 4.57 Copyright (c) 2013-2021 Akira Yamaji +% mcf2graph ver 4.58 Copyright (c) 2013-2021 Akira Yamaji % % Permission is hereby granted, free of charge, to any person obtaining a copy of this software % and associated documentation files (the "Software"), to deal in the Software without restriction, @@ -37,29 +37,55 @@ % Set to use plain.mp (label,arrow,atom) : mpost -s labeloffset=2 FILENAME %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% tracingstats:=1; -message "* This is mcf2graph ver 4.57 2021.02.11"; +message "* This is mcf2graph ver 4.58 2021.02.21"; %------------------------------------------------------------------------------------------------- newinternal cntA,cntB,cntM,minX,minY,maxX,maxY,sftX,sftY,com,par,envT,envB,lenT,lineT,angT,rotT, - crR,nA,nB,nC,nD,nE,nF,nN,nP,nU,nP,nL,nR,nS,nW,xpos,ypos,markA,markB,saveA,saveB,bondL; + crR,nA,nB,nC,nD,nE,nF,nS,nL,nR,nU,nP,xpos,ypos,markA,markB,saveA,saveB,bondL; numeric save_num[],comD[][],parD[][],adrD[][],cntD[],tbl_atom[],tbl_group[][],f_char[], tbl_atom_wt[],tbl_atom_mi[],tbl_char_wd[],tbl_char_ht[],addA[],add_rot[],chargeA[], com_group[][],par_group[][],cnt_group[],colorA[],colorB[],sumA[],bondC[],hideH[], lineB[],sB[],eB[],angB[],angA[],lenB[],angX[],numS[],wdM[],htM[],wdA[],dxA[]; -string info[],save_str[],tbl_atom_str[],strD[],tag[],out_file_name,out_file_aux, - out_file_rep,out_file_mpc,aux_delimiter,atomfont,mpfont,s_tag,s_var, - cal_FM,cal_MW,cal_MI,inf_NO,inf_EN,inf_JN,inf_FM,inf_CAS,inf_USE,inf_EXA,inf_EXB,inf_MW; +string info[],mc[],save_str[],tbl_atom_str[],strD[],tag[],out_file_name,out_file_aux, + out_file_rep,out_file_mpc,aux_delimiter,atomfont,mpfont,s_tag,s_var,cal_FM,cal_MW,cal_MI, + inf_NO,inf_EN,inf_JN,inf_FM,inf_CAS,inf_USE,inf_EXA,inf_EXB,inf_MW,mc,blank_str; pair save_pair[],posA[],posM[][],msize,mposition,fsize,fmargin,save_mposition,posBs,posBe; picture mol_stru[],atom_picture,save_picture,temp_picture; path arrow_path,dottedline_path,line_path,arrow_head; %------------------------------------------------------------------------------------------------- char_num:=str_cnt:=tbl_cnt:=proc_end:=mangle:=sw_calc:=sw_ext_all:=0; sw_numberA:=sw_numberB:=sw_aux_out:=sw_expand:=sw_fframe:=sw_mframe:=sw_aframe:=sw_trimming:=0; -sw_rep_out:=sw_mol_out:=sw_group_off:=sw_single:=sw_arrow_emu:=0; +sw_rep_out:=sw_mol_out:=sw_group_off:=sw_single:=sw_arrow_emu:=sw_indent_off:=0; numberA_start:=numberB_start:=1; numberA_end:=numberB_end:=4095; %------------------------------------------------------------------------------------------------- aux_max:=max_inf_num:=20; aux_delimiter:=";"; for i=1 upto aux_max: tag[i]:=""; endfor +blank_str:= " "; +%------------------------------------------------------------------------------------------------- +a_paren_s:=ASCII("("); a_paren_e:=ASCII(")"); a_brace_s:=ASCII("{"); a_brace_e:=ASCII("}"); +a_bracket_s:=ASCII("["); a_bracket_e:=ASCII("]"); a_comma:=ASCII(","); a_equal:=ASCII("="); +a_colon:=ASCII(":"); a_atmark:=ASCII("@"); a_zero:=ASCII("0"); a_nine:=ASCII("9"); +%-------------------------------------------------------------------------------------------------- +let DIV= /; let MUL= *; let LT= <; let GT= >; let AND= &; let :: = : ; let == = =; let ef=elseif; +def ]]]=] ] ] enddef; +%-------------------------------------------------------------------------------------------------- +primarydef a at b = fat(a,b) enddef; +def fat(expr a,b)= mposition:=b; a enddef; +def ext(text TXT)= sw_ext_all:=1; def EXT_ALL = TXT enddef; enddef; +def ext_clear= sw_ext_all:=0; def EXT_ALL = enddef; enddef; +%-------------------------------------------------------------------------------------------------- +vardef iif(expr a,b,c)=if a: b else: c fi enddef; +vardef subc(expr i,s)= substring(i-1,i) of s enddef; +vardef sfrt(expr a,b,c)= a shifted ((b,0) rotated c) enddef; +def wpcs expr n= withpen pencircle scaled n enddef; +def ppcs expr n= pickup pencircle scaled n enddef; +def sbp(expr m,n)expr p=subpath(m*length(p),n*length(p)) of p enddef; +%------------------------------------------------------------------------------------------------- +vardef fsr(expr n)(expr s)= (substring(0,n-length(s)) of blank_str)&s enddef; +vardef fsl(expr n)(expr s)= s&(substring(0,n-length(s)) of blank_str) enddef; +vardef fdr(expr n)(expr s)= fsr(n)(decimal(s)) enddef; +vardef fdl(expr n)(expr s)= fsl(n)(decimal(s)) enddef; +def warning(expr s)= message "% "&decimal(char_num)&fdr(3)(incr warning_cnt)&")"&s; enddef; %================================================================================================= if (known green)and(known ahlength): f_MP:=1; @@ -74,8 +100,8 @@ if (known green)and(known ahlength): def out_file_mol= jobname&"-"&fit_zero(char_num)&"-"&inf_EN&".mol" enddef; %--default ahangle=45--------------------------------------------------------------------- if ahangle=0: outputformat:="eps"; % eps format(.mps) - elseif ahangle=1: outputformat:="png"; hppp:=vppp:=0.12; % png format(600dpi) elseif ahangle=11: outputformat:="png"; hppp:=vppp:=0.24; % png format(300dpi) + elseif ahangle=1: outputformat:="png"; hppp:=vppp:=0.12; % png format(600dpi) elseif ahangle=12: outputformat:="png"; hppp:=vppp:=0.10; % png format(720dpi) elseif ahangle=13: outputformat:="png"; hppp:=vppp:=0.06; % png format(1200dpi) elseif ahangle=14: outputformat:="png"; hppp:=vppp:=0.04; % png format(1800dpi) @@ -154,13 +180,6 @@ if f_MP=1: message "* defaultfont="&defaultfont; fi %-------------------------------------------------------------------------------------------------- -let DIV= /; let MUL= *; let LT= <; let GT= >; let AND= &; let :: = : ; let == = =; let ef=elseif; -%-------------------------------------------------------------------------------------------------- -primarydef a at b = fat(a,b) enddef; -def fat(expr a,b)= mposition:=b; a enddef; -def ext(text TXT)= sw_ext_all:=1; def EXT_ALL = TXT enddef; enddef; -def ext_clear= sw_ext_all:=0; def EXT_ALL = enddef; enddef; -%-------------------------------------------------------------------------------------------------- ?3:=?20:=Ph:=Ph1:=Ph2:=hz:=0; vt:=1; ratio_chain_ring:=0.66; ratio_atom_bond:=0.36; ratio_thickness_bond:=0.015; ratio_thickness_char:=0.1; ratio_char_bond:=1.5; ratio_bondgap_bond:=0.15; @@ -190,14 +209,14 @@ parts_int_start:=3000; % 3001 => 4000 for internal parts (max 1000) def def_com(expr n)(text tx)= nA:=n; forsuffixes list=tx:: list:=nA; nA:=nA+1; endfor enddef; def_com(-4090)(_com,_jp_atom,_jp_absA,_jp_bond,_cyc,_cyc_sB,_cyc_eB,_set_line,_tmp_line, _chg_len,_get_len,_ring_len,_tmp_len,_rot_ang,_adj_ang,_chg_env,_tmp_env,_set_colorA,_set_colorB, - _group_si,_set_adr,_mk_bond,_set_atom,_arg_ang,_chg_atom,_tmp_rot,_fuse,_size_atom,_numeric, + _group_si,_set_adr,_mk_bond,_set_atom,_arrange_ang,_chg_atom,_tmp_rot,_fuse,_size_atom,_numeric, _jump_at,_set_add,_chg_add,_nop,_mark,_moff,_term,_len_s,_len_e,_len_ss,_len_ee, _group_s,_group_e,_rest,_charge, - si,dl,dr,db,dm,tm,wf,wb,bd,bz,zf,zb,dt,wv,nl,vf,vb,nb,si_,dl_,dr_,dm_,wf_,wb_,zf_,zb_,wv_,bd_); + si,dl,dl_,dr,dr_,db,dm,dm_,tm,wf,wb,bd,bz,zf,zb,dt,wv,nl,vf,vb,nb,si_,wf_,wb_,zf_,zb_,wv_,bd_); %-------------------------------------------------------------------------------------------------- def parameter_list= sw_rep_out,sw_numberA,sw_numberB,sw_mframe,sw_aux_out,sw_expand,sw_mol_out,sw_calc, - sw_single,sw_ext_all,sw_aframe,sw_fframe,sw_group_off,sw_trimming,sw_arrow_emu, + sw_single,sw_ext_all,sw_aframe,sw_fframe,sw_group_off,sw_trimming,sw_arrow_emu,sw_indent_off, ratio_atom_bond,ratio_thickness_bond,ratio_char_bond,ratio_chain_ring,ratio_bondgap_bond, ratio_zebra_black,ratio_zebragap_bond,ratio_thickness_char,ratio_wedge_bond,ratio_atomgap_atom, lonepairdiam,lonepairspace,blength,offset_atom,offset_wedge,max_blength,offset_zebra_gap, @@ -207,14 +226,6 @@ def parameter_list= Me,Et,CH3,NH,NH2,NO,NO2,OH,CHO,COOH,CN,SH,!CH3,!NH2,!NO2,!OH,!CHO,!COOH,!CN,!SH enddef; %-------------------------------------------------------------------------------------------------- -def ]]]=] ] ] enddef; -vardef iif(expr a,b,c)=if a: b else: c fi enddef; -vardef subc(expr i,s)= substring(i,i+1) of s enddef; -vardef sfrt(expr a,b,c)= a shifted ((b,0) rotated c) enddef; -def wpcs expr n= withpen pencircle scaled n enddef; -def ppcs expr n= pickup pencircle scaled n enddef; -def sbp(expr m,n)expr p=subpath(m*length(p),n*length(p)) of p enddef; -%-------------------------------------------------------------------------------------------------- def init_par(text t)= nA:=nB:=nC:=0; for list=t: @@ -247,29 +258,42 @@ enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% def beginfont(text s)= begingroup - save ',f_beginchar,f_ext,blen,ext,add,ang_br; + save ',f_beginchar,f_ext,blen,ext,add,ang_br,s_fw,s_bw,s_len,at_colon; %------------------------------------------------------------------------------------------------ def ext=ext_to_font enddef; def add=add_to_molecule enddef; - vardef '(text TXT)== read_mcf(incr parts_cnt)((_com,_mark),TXT,(_com,_rest)); parts_cnt enddef; + def '=read_ud enddef; %------------------------------------------------------------------------------------------------ inf_NO:=inf_EN:=inf_JN:=inf_MW:=inf_FM:=inf_CAS:=inf_USE:=inf_EXA:=inf_EXB:="-"; - cal_MW:=cal_MI:=cal_FM:=""; + mc:=cal_MW:=cal_MI:=cal_FM:=""; %------------------------------------------------------------------------------------------------ parts_cnt:=parts_usr_start; parts_int:=parts_int_start; %------------------------------------------------------------------------------------------------ char_num:=char_num+1; store_par(parameter_list); - for i:=1 upto max_inf_num: info[i]:=":"; endfor - f_ext:=inf_num:=cntM:=0; + for i:=1 upto max_inf_num: info[i]:=":"; mc[i]:=""; endfor + f_ext:=inf_num:=cntM:=mc_low:=0; for list=s: inf_num:=inf_num+1; info[inf_num]:=list; endfor %------------------------------------------------------------------------------------------------ for j=1 upto inf_num: - nA:=0; for i=0 upto length(info[j]): if subc(i,info[j])=":": nA:=i; fi exitif nA>0; endfor - if nA>0: - s_tag:=substring (0,nA) of info[j]; - s_var:=substring (nA+1,length(info[j])) of info[j]; + at_colon:=0; + for i=1 upto 9: if subc(i,info[j])=":": at_colon:=i; fi exitif at_colon>0; endfor + s_len:=length(info[j]); + if at_colon=1: + s_fw:=0; for k=2 upto s_len: if subc(k,info[j])<>" ": s_fw:=k; fi exitif s_fw>0; endfor + s_bw:=0; for k=s_len downto 2: if subc(k,info[j])<>" ": s_bw:=k; fi exitif s_bw>0; endfor + mc_low:=mc_low+1; + if sw_indent_off=0: + mc[mc_low]:=substring (2,s_len) of info[j]; + mc:=mc&substring (s_fw-1,s_bw) of info[j]; + else: + mc[mc_low]:=substring (s_fw-1,s_len) of info[j]; + mc:=mc&mc[mc_low]; + fi + ef at_colon>=1: + s_tag:=substring (0,at_colon-1) of info[j]; + s_var:=substring (at_colon,s_len) of info[j]; if known scantokens("inf_"&s_tag): scantokens("inf_"&s_tag):=s_var; fi fi endfor @@ -278,35 +302,46 @@ def beginfont(text s)= enddef; %================================================================================================== def endfont= - if sw_ext_all=1: ext_to_font(EXT_ALL); fi - if sw_trimming>=1: - nA:=nC:=4095; nB:=nD:=-4095; - for i=1 upto cntM: - if xpart(posM[1][i])<nA: nA:=xpart(posM[1][i]); fi - if xpart(posM[2][i])>nB: nB:=xpart(posM[2][i]); fi - if ypart(posM[1][i])<nC: nC:=ypart(posM[1][i]); fi - if ypart(posM[2][i])>nD: nD:=ypart(posM[2][i]); fi - endfor - font_wd:=nB-nA+2margin_lr; - font_ht:=nD-nC+2margin_tb; - fsize:=(font_wd,font_ht); + if cntM>=1: + %----------------------------------------------------------------------------------------- + if sw_ext_all=1: ext_to_font(EXT_ALL); fi + if sw_trimming>=1: + nA:=nC:=4095; nB:=nD:=-4095; + for i=1 upto cntM: + if xpart(posM[1][i])<nA: nA:=xpart(posM[1][i]); fi + if xpart(posM[2][i])>nB: nB:=xpart(posM[2][i]); fi + if ypart(posM[1][i])<nC: nC:=ypart(posM[1][i]); fi + if ypart(posM[2][i])>nD: nD:=ypart(posM[2][i]); fi + endfor + font_wd:=nB-nA+2margin_lr; + font_ht:=nD-nC+2margin_tb; + fsize:=(font_wd,font_ht); + for i=1 upto cntM: + posM[0][i]:=posM[0][i]+(margin_lr-nA,margin_tb-nC); + posM[1][i]:=posM[1][i]+(margin_lr-nA,margin_tb-nC); + endfor + fi + %---------------------------------------------------------------------------------------- + if f_MP=0: beginchar(char_num,font_wd/bp*bp#,font_ht/bp*bp#,0) + else: beginfig(char_num) w:=charwd:=font_wd; h:=charht:=font_ht; chardp:=0; + fi + if (sw_fframe=1)or(sw_fframe=3): ext(draw_frame((0,0),w,h,thickness_fframe);) fi + if (sw_fframe=2)or(sw_fframe=3): ext(draw_frame(p0,w0,h0,thickness_fframe);) fi + if sw_fframe=4: ext(draw_corner((0,0),w,h,0.2bp);) fi for i=1 upto cntM: - posM[0][i]:=posM[0][i]+(margin_lr-nA,margin_tb-nC); - posM[1][i]:=posM[1][i]+(margin_lr-nA,margin_tb-nC); + addto currentpicture also mol_stru[i] shifted posM[0][i]; mol_stru[i]:=nullpicture; + if sw_mframe=1: ext(draw_frame(p[i],w[i],h[i],thickness_mframe)) fi endfor + if f_ext=1: addto currentpicture also mol_stru[0]; mol_stru[0]:=nullpicture; fi + %----------------------------------------------------------------------------------------- + else: + font_wd:=xpart(fsize); font_ht:=ypart(fsize); + if f_MP=0: beginchar(char_num,font_wd/bp*bp#,font_ht/bp*bp#,0) + else: beginfig(char_num) w:=charwd:=font_wd; h:=charht:=font_ht; + fi + draw (0,h)--(0,0)--(w,0)--(w,h)--(0,h)--(w,0) wpcs 0.2bp; fi - %----------------------------------------------------------------------------------------------- - if f_MP=0: beginchar(char_num,font_wd/bp*bp#,font_ht/bp*bp#,0) - else: beginfig(char_num) w:=charwd:=font_wd; h:=charht:=font_ht; chardp:=0; - fi - if (sw_fframe=1)or(sw_fframe=3): ext(draw_frame((0,0),w,h,thickness_fframe);) fi - if (sw_fframe=2)or(sw_fframe=3): ext(draw_frame(p0,w0,h0,thickness_fframe);) fi - if sw_fframe=4: ext(draw_corner((0,0),w,h,0.2bp);) fi - for i=1 upto cntM: - addto currentpicture also mol_stru[i] shifted posM[0][i]; mol_stru[i]:=nullpicture; - if sw_mframe=1: ext(draw_frame(p[i],w[i],h[i],thickness_mframe)) fi - endfor - if f_ext=1: addto currentpicture also mol_stru[0]; mol_stru[0]:=nullpicture; fi + %----------------------------------------------------------------------------------------- endchar; clearit; restore_par(parameter_list); @@ -321,28 +356,36 @@ enddef; def set_def_MC= save /,//,/*,*/,**,*/*,~,^,',`,<,>,&,:,=,\,\\,*\,\*,*\*,@,$,&,#,##,{,},|,||,_,inside_def_MC; inside_def_MC:=1; - _:=Me; - tertiarydef a=b == if (known a)and(known b):: change_bond(a,b) else:: _nop fi enddef; - tertiarydef a:b == if (known a)and(known b):: change_atom(a,b) else:: _nop fi enddef; - def { == read_number( enddef; let } == ); def <primary n == (_rot_ang,n) enddef; - tertiarydef a^b == if known b:: (_tmp_rot,b),a else:: _nop,a fi enddef; - tertiarydef a`b == if known b:: (_tmp_len,b),a else:: _nop,a fi enddef; - tertiarydef a~b == if known b:: (_tmp_line,b),a else:: _nop,a fi enddef; - tertiarydef a>b == if known b:: (_tmp_env,b),a else:: _nop,a fi enddef; - def @primary n == (_jp_atom,n) enddef; def &primary n == (_cyc,n) enddef; - def \ == 0 enddef; def \\ == \~dm enddef; def *\ == \~wf enddef; def \* == \~zf enddef; - def *\* == \~wv enddef; - def | == (_com,_mark) enddef; def || == (_com,_moff) enddef; - def #primary n == (_com,_len_s),(_chg_len,n) enddef; def ## == (_com,_len_e) enddef; - def /secondary n == if known n:: (_group_si,n) else:: _nop fi enddef; - def //secondary n == /n~dm enddef; def */secondary n == /n~wf enddef; - def /*secondary n == /n~zf enddef; def */*secondary n == /n~wv enddef; - def **secondary n == /n~nb enddef; vardef $primary a == a-4095 enddef; - vardef '(text TXT)==read_mcf(incr parts_cnt)(|,#crR,TXT,##,(_com,_rest)); parts_cnt enddef; + pair |,||,##; + | :=(_com,_mark); || := (_com,_moff); ##:=(_com,_len_e); + _:=Me; \:=0; \\:=zero_dm; *\:=zero_wf; \*:=zero_zf; *\*:=zero_wv; + let = ==op_equ; let : ==op_col; let ^ ==op_hat; let ~ ==op_til; let > ==op_lt; let ` ==op_bq; + def { == read_number( enddef; let } == ); def '==read_id enddef; + def < == rot_angle enddef; def @ == jump_atom enddef; def & == cyc_atom enddef; + def # == chg_length enddef; def $ == abs_adress enddef; + def / == group_si enddef; def // == group_dm enddef; def */ == group_wf enddef; + def /* == group_zf enddef; def */* == group_wv enddef; def ** == group_nb enddef; enddef; %------------------------------------------------------------------------------------------------- -def CP == com_par enddef; def CPe == com_par_ex(0) enddef; def CPx == com_par_ex(1) enddef; vardef '(text TXT)= parts_cnt:=parts_cnt+1; read_mcf(parts_cnt)(TXT); parts_cnt enddef; +vardef read_id(text TXT)=read_mcf(incr parts_cnt)(|,#crR,TXT,##,(_com,_rest)); parts_cnt enddef; +vardef read_ud(text TXT)=read_mcf(incr parts_cnt)(|,TXT,(_com,_rest)); parts_cnt enddef; +tertiarydef a op_equ b = if (known a)and(known b):: change_bond(a,b) else:: _nop fi enddef; +tertiarydef a op_col b = if (known a)and(known b):: change_atom(a,b) else:: _nop fi enddef; +tertiarydef a op_hat b = if known b:: (_tmp_rot,b),a else:: _nop,a fi enddef; +tertiarydef a op_til b = if known b:: (_tmp_line,b),a else:: _nop,a fi enddef; +tertiarydef a op_lt b = if known b:: (_tmp_env,b),a else:: _nop,a fi enddef; +tertiarydef a op_bq b = if known b:: (_tmp_len,b),a else:: _nop,a fi enddef; +def rot_angle primary n = (_rot_ang,n) enddef; def jump_atom primary n = (_jp_atom,n) enddef; +def cyc_atom primary n = (_cyc,n) enddef; +def chg_length primary n = (_com,_len_s),(_chg_len,n) enddef; +def group_si secondary n == if known n:: (_group_si,n) else:: _nop fi enddef; +def group_dm secondary n == /n~dm enddef; def group_wf secondary n == /n~wf enddef; +def group_zf secondary n == /n~zf enddef; def group_wv secondary n == /n~wv enddef; +def group_nb secondary n == /n~nb enddef; +vardef abs_adress primary n == n-4095 enddef; +%------------------------------------------------------------------------------------------------- +def CP = com_par enddef; def CPe = com_par_ex(0) enddef; def CPx = com_par_ex(1) enddef; %================================================================================================= def read_mcf(expr n)(text TXT)= begingroup @@ -362,12 +405,8 @@ def read_mcf(expr n)(text TXT)= else:: nCP:=nCP+1; comD[n][nCP]:=_mk_bond; parD[n][nCP]:=list; fi elseif string list:: - if (list=="+")or(list=="-"):: - nCP:=nCP+1; comD[n][nCP]:=_set_add; parD[n][nCP]:=ASCII(list); - else:: - str_cnt:=str_cnt+1; strD[str_cnt]:=list; - nCP:=nCP+1; comD[n][nCP]:=_set_atom; parD[n][nCP]:=str_cnt; - fi + str_cnt:=str_cnt+1; strD[str_cnt]:=list; + nCP:=nCP+1; comD[n][nCP]:=_set_atom; parD[n][nCP]:=str_cnt; fi else:: message "unknown command in "AND decimal(n); fi @@ -378,20 +417,20 @@ enddef; %------------------------------------------------------------------------------------------------- vardef read_number(text TXT)= parts_int:=parts_int+1; - nN:=0; + nA:=0; for list==TXT:: if known list:: if numeric list:: if list==_nop:: message "unknown command in "AND decimal(parts_int); - else:: nN:=nN+1; comD[parts_int][nN]:=_numeric; parD[parts_int][nN]:=list; + else:: nA:=nA+1; comD[parts_int][nA]:=_numeric; parD[parts_int][nA]:=list; fi elseif pair list:: - nN:=nN+1; comD[parts_int][nN]:=xpart(list); parD[parts_int][nN]:=ypart(list); + nA:=nA+1; comD[parts_int][nA]:=xpart(list); parD[parts_int][nA]:=ypart(list); fi else:: message "unknown command in "AND decimal(parts_int); fi endfor - cntD[parts_int]:=nN; + cntD[parts_int]:=nA; parts_int %------- Retern value ------- enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% @@ -465,9 +504,10 @@ vardef change_atom(expr a,b)= CP(_tmp_line,dm) CP(_tmp_rot,-35) CPx(a)(_group_si,O) CP(_com,_group_e) ef b==SO:: CPe(a)(_chg_atom,S) CP(_com,_group_s) CP(_tmp_line,dm) CPx(a)(_group_si,O) CP(_com,_group_e) + ef b==n_:: CP(_com,_group_s) CP(_set_add,ASCII("-")) CP(_chg_add,a) CP(_com,_group_e) + ef b==p_:: CP(_com,_group_s) CP(_set_add,ASCII("+")) CP(_chg_add,a) CP(_com,_group_e) fi ef pair b:: CP(_com,_group_s) CPx(a)(xpart(b),ypart(b)) CP(_com,_group_e) - ef string b:: CP(_com,_group_s) CP(_set_add,ASCII(b)) CP(_chg_add,a) CP(_com,_group_e) ef color b:: color_list[incr cntC]:=b; CPe(a)(_set_colorA,cntC) fi cntD[parts_int]:=nCP; @@ -495,13 +535,13 @@ def puts(expr POS)(expr STR)= temp_p:=POS; nC:=defaultscale*defaultsize; if (defaultfont="draw")or(f_MP=0): - for i=0 upto length(STR)-1: + for i=1 upto length(STR): temp_c:=subc(i,STR); draw_char(temp_c,temp_p,nC,ratio_thickness_char*nC,0); temp_p:=temp_p+(nC*tbl_char_wd[ASCII(temp_c)],0); endfor else: - for i=0 upto length(STR)-1: + for i=1 upto length(STR): temp_c:=subc(i,STR); temp_picture:=temp_c infont defaultfont scaled defaultscale; addto currentpicture also temp_picture shifted temp_p; @@ -554,11 +594,11 @@ def add_to_molecule(text TXT)= lonepairspace:=.7aw; circlediam:=.6aw; circlepen:=.2bp; - for i=1 upto An: + for i=1 upto cntA: A[i]:=posA[i]; A[i]ang:=angX[i]; A[i]up:=dir(angX[i]); A[i]left:=dir(angX[i]+90); A[i]right:=dir(angX[i]-90); A[i]down:=dir(angX[i]+180); endfor - for i=1 upto Bn: + for i=1 upto cntB: B[i]s:=posA[sB[i]]; B[i]e:=posA[eB[i]]; B[i]m:=0.5[B[i]s,B[i]e]; B[i]:=B[i]s--B[i]e; B[i]ang:=angB[i]; B[i]up:=dir(angB[i]); @@ -652,18 +692,18 @@ vardef lone_pair_add expr ANG= enddef; %-------------------------------------------------------------------------------------------------- vardef label_emu@#(expr OBJ,POS) = %% modified 'thelabel@#(expr s,z)' of plain.mp - save oft,fx,fy,wds,pA,pB,pC,pD,sC; + save oft,fx,fy,wd_s,wd_c,pA,pB,pC,pD,sC; pair oft,oft.lft,oft.rt,oft.top,oft.bot,oft.ulft,oft.llft,oft.urt,oft.lrt,pA,pB,pC,pD; - wds:=0; - nC:=defaultscale*defaultsize; + wd_s:=0; + wd_c:=defaultscale*defaultsize; %--------------------------------------------------------------- if string OBJ: if (defaultfont="draw")or(f_MP=0): - for i=0 upto length(OBJ)-1: wds:=wds+nC*tbl_char_wd[ASCII(subc(i,OBJ))]; endfor + for i=1 upto length(OBJ): wd_s:=wd_s+wd_c*tbl_char_wd[ASCII(subc(i,OBJ))]; endfor else: - for i=0 upto length(OBJ)-1: + for i=1 upto length(OBJ): temp_picture:=subc(i,OBJ) infont defaultfont scaled defaultscale; - wds:=wds+xpart(lrcorner temp_picture-llcorner temp_picture); + wd_s:=wd_s+xpart(lrcorner temp_picture-llcorner temp_picture); endfor fi fi @@ -679,7 +719,7 @@ vardef label_emu@#(expr OBJ,POS) = %% modified 'thelabel@#(expr s,z)' of plain.m oft.lrt:= ( .7,-.7); fx.lrt:=0; fy.lrt:=1; %--------------------------------------------------------------- if string OBJ: - puts(POS+(labeloffset*oft@#)-(wds*fx@#,nC*fy@#))(OBJ); + puts(POS+(labeloffset*oft@#)-(wd_s*fx@#,wd_c*fy@#))(OBJ); elseif picture OBJ: pA:=llcorner(OBJ); pB:=urcorner(OBJ); @@ -730,8 +770,8 @@ enddef; def MC(text TXT)= begingroup save f_bra,strAT,cnt_group,temp_lenE,temp_lenF,temp_cntB,f_term,f_at,f_lineT,f_rotT, - f_lenT,f_envT,sA,factor,m_wd,m_ht,temp_p,defaultsize,defaultscale; - string sA; + f_lenT,f_envT,temp_c,factor,m_wd,m_ht,temp_p,defaultsize,defaultscale; + string temp_c; pair temp_p; %----------------------------------------------------------------------------------------------- if (sw_numberA>=1)or(sw_numberB>=1): ratio_atom_bond:=0.25; fi @@ -775,13 +815,13 @@ def MC(text TXT)= %-draw add to atom------------------------------------------------------------------------------ for i=1 upto cntA: if addA[i]<>0: - sA:=char(addA[i]); nA:=angX[i]+add_rot[i]; nC:=nA mod 90; - if sA="+": chargeA[i]:=1; elseif sA="-": chargeA[i]:=-1; else: chargeA[i]:=0; fi + temp_c:=char(addA[i]); nA:=angX[i]+add_rot[i]; nC:=nA mod 90; + if temp_c="+": chargeA[i]:=1; elseif temp_c="-": chargeA[i]:=-1; else: chargeA[i]:=0; fi if numS[i]=0: nB:=.5atom_wd; else: nB:=.85wdA[i]+iif(nC<45,sind(nC),cosd(nC))*.5wdA[i]; fi temp_p:=sfrt(posA[i]-(.35atom_wd,.35atom_wd),nB,nA); - draw_char(sA,temp_p,atom_wd,bond_pen_wd*ratio_char_bond,0); + draw_char(temp_c,temp_p,atom_wd,bond_pen_wd*ratio_char_bond,0); else: chargeA[i]:=0; fi endfor @@ -885,8 +925,10 @@ def draw_corner(expr PS,LX,LY,PN)= enddef; %------------------------------------------------------------------------------------------------- def proc_size_setup= - if (blen*ratio_atom_bond+offset_atom)<.8blen: atom_wd:=blen*ratio_atom_bond+offset_atom; - else: atom_wd:=.8blen; ratio_chain_ring:= .5; + if (blen*ratio_atom_bond+offset_atom)<.8blen: + atom_wd:=blen*ratio_atom_bond+offset_atom; + else: + atom_wd:=.8blen; ratio_chain_ring:= .5; fi wedge_wd:= blen*ratio_wedge_bond+offset_wedge; zebra_gap:= blen*ratio_zebragap_bond+offset_zebra_gap; @@ -902,11 +944,11 @@ def proc_scaling= ypos:=ypart(posA[i]); if numS[i]<>0: nU:=nD:=nP:=nL:=nR:=0; - for j=0 upto length(strD[numS[i]])-1: - sA:=subc(j,strD[numS[i]]); - if (sA="^"): nU:=.5atom_wd; - elseif (sA="_"): nD:=.5atom_wd; - elseif (sA<>"{")and(sA<>"}"): nP:=nP+atom_wd*tbl_char_wd[ASCII(sA)]; + for j=1 upto length(strD[numS[i]]): + temp_c:=subc(j,strD[numS[i]]); + if (temp_c="^"): nU:=.5atom_wd; + elseif (temp_c="_"): nD:=.5atom_wd; + elseif (temp_c<>"{")and(temp_c<>"}"): nP:=nP+atom_wd*tbl_char_wd[ASCII(temp_c)]; fi endfor if (angX[i]<=90)or(angX[i]>=270): nR:=nP; else: nL:=nP; fi @@ -923,12 +965,11 @@ enddef; %------------------------------------------------------------------------------------------------- def char_use_check= for i=1 upto 128: f_char[i]:=0; endfor - if (sw_numberA<>0)or(sw_numberB<>0): - for j=ASCII("0") upto ASCII("9"): f_char[j]:=1; endfor + if (sw_numberA<>0)or(sw_numberB<>0): for j=a_zero upto a_nine: f_char[j]:=1; endfor else: for i=1 upto cntA: if numS[i]<>0: - for j=0 upto length(strD[numS[i]])-1: f_char[ASCII(subc(j,strD[numS[i]]))]:=1; endfor + for j=1 upto length(strD[numS[i]]): f_char[ASCII(subc(j,strD[numS[i]]))]:=1; endfor fi endfor fi @@ -1012,10 +1053,9 @@ def proc_skeleton(expr a)= ef com=_jp_atom: termB; adrT:=getA(par); posBs:=posA[adrT]; angT:=angX[adrT]; f_bra:=1; rotT:=0; ef com=_jp_absA: adrT:=par; posBs:=posA[adrT]; angT:=angX[adrT]; f_bra:=1; rotT:=0; temp_cntB:=cntB; - ef com=_adj_ang: if (angT<40)or(angT>320): angT:=0; - ef angT<140: angT:=90; ef angT<220: angT:=180; else: angT:=270; fi - ef com=_rot_ang: angT:=(angT+par) mod 360; - ef com=_tmp_rot: rotT:=par; + ef com=_adj_ang: angT:=adjust_ang(angT); + ef com=_rot_ang: angT:=(angT+par) mod 360; + ef com=_tmp_rot: rotT:=par; ef com=_group_si: rotT:=0; ef com=_chg_env: envB:=par; ef com=_tmp_env: envT:=par; @@ -1028,7 +1068,7 @@ def proc_skeleton(expr a)= enddef; %------------------------------------------------------------------------------------------------- def add_bond(expr ROT,FLG)= - if ROT=_arg_ang: nA:=arrange_ang(angT mod 360); else: nA:=ROT; fi + if ROT=_arrange_ang: nA:=arrange_ang(angT mod 360); else: nA:=ROT; fi if f_bra=0: adrT:=cntA:=cntA+1; posA[cntA]:=posBs; angA[cntA]:=angT; angX[cntA]:=(angT+nA/2+iif(nA>=0,-90,90)) mod 360; @@ -1052,12 +1092,14 @@ vardef arrange_ang(expr n)= if cntB=0: angT:=(angT-180) mod 360; 180 else: if envB>=parts_emb_start: parD[envB][cntB-temp_cntB+2] - else: if envB=hz: if n=0: 60 ef n<=90:-60 ef n<=180: 60 ef n<270: -60 else: 60 fi - ef envB=vt: if n=0:-60 ef n<90: 60 ef n<=180:-60 ef n<=270: 60 else:-60 fi + else: if envB=hz: if n=0: 60 ef n<=90: -60 ef n<=180: 60 ef n<270: -60 else: 60 fi + ef envB=vt: if n=0: -60 ef n<90: 60 ef n<=180: -60 ef n<=270: 60 else: -60 fi ef abs(envB)<=180: envB fi fi fi enddef; +%------------------------------------------------------------------------------------------------- +vardef adjust_ang(expr n)= if (n<40)or(n>320): 0 ef n<140: 90 ef n<220: 180 else: 270 fi enddef; %================================================================================================= vardef getA(expr n)= if n>=0: markA+n ef n>=-999: cntA+n+1 else: n+4095 fi enddef; vardef getB(expr n)= if n>=0: markB+n ef n>=-999: cntB+n+1 else: n+4095 fi enddef; @@ -1085,44 +1127,45 @@ enddef; def draw_atom(expr NUM)= begingroup if numS[NUM]<>0: - save slen,f_wd,f_ht,r_ff,pA,pB,sA,sB,dx; - string sA,sB; - pair pA,pB; + save slen,f_wd,f_ht,r_ff,pos_a,pos_c,temp_c,temp_s,dir_str; + string temp_c,temp_s; + pair pos_a,pos_c; %------------------------------------------------------- - sA:=strD[numS[NUM]]; slen:=length(sA)-1; nA:=angX[NUM]; - dxA[NUM]:=dx:=iif((nA<=90)or(nA>=270),1,-1); - wdA[NUM]:=nC:=0; pB:=(0,0); - pA:=posA[NUM]-(.5atom_wd*dx,.5atom_wd); + temp_s:=strD[numS[NUM]]; slen:=length(temp_s); nA:=angX[NUM]; + dxA[NUM]:=dir_str:=iif((nA<=90)or(nA>=270),1,-1); + wdA[NUM]:=nC:=0; pos_c:=(0,0); + pos_a:=posA[NUM]-(.5atom_wd*dir_str,.5atom_wd); if (atomfont<>"draw")and(f_MP=1): atom_picture:="C" infont atomfont; r_ff:=atom_wd/(ypart(ulcorner atom_picture)-ypart(llcorner atom_picture)); fi - for i=0 upto slen: + for i=1 upto slen: if nC=0: - sB:=subc(i,sA); - if (dx=-1)and(sB="{"): - nD:=i+1; nC:=0; for j=nD upto slen: nC:=nC+1; exitif subc(j,sA)="}"; endfor + temp_c:=subc(i,temp_s); + if (dir_str=-1)and(temp_c="{"): + nD:=i; nC:=0; for j=nD upto slen: nC:=nC+1; exitif subc(j,temp_s)="}"; endfor fi - else: nC:=nC-1; sB:=subc(nD+nC,sA); + else: nC:=nC-1; temp_c:=subc(nD+nC,temp_s); fi - if sB="_": pB:=iif(pB=(0,0),(0,-.5atom_wd),(0,0)); - elseif sB="^": pB:=iif(pB=(0,0),(0, .5atom_wd),(0,0)); - elseif (sB<>"{")and(sB<>"}"): + if temp_c="_": pos_c:=iif(pos_c=(0,0),(0,-.5atom_wd),(0,0)); + elseif temp_c="^": pos_c:=iif(pos_c=(0,0),(0, .5atom_wd),(0,0)); + elseif (temp_c<>"{")and(temp_c<>"}"): if (atomfont="draw")or(f_MP=0): - f_wd:=atom_wd*tbl_char_wd[ASCII(sB)]; - if dx=-1: pA:=pA-(f_wd,0); fi - draw_char(sB,pA+pB,atom_wd,bond_pen_wd*ratio_char_bond,NUM); - if sw_aframe=1: draw_frame(pA+pB,f_wd,atom_wd,thickness_aframe); fi - if dx=1: pA:=pA+(f_wd,0); fi + f_wd:=atom_wd*tbl_char_wd[ASCII(temp_c)]; + if dir_str=-1: pos_a:=pos_a-(f_wd,0); fi + draw_char(temp_c,pos_a+pos_c,atom_wd,bond_pen_wd*ratio_char_bond,NUM); + if sw_aframe=1: draw_frame(pos_a+pos_c,f_wd,atom_wd,thickness_aframe); fi + if dir_str=1: pos_a:=pos_a+(f_wd,0); fi else: - atom_picture:=sB infont atomfont; + atom_picture:=temp_c infont atomfont; f_wd:=(xpart(lrcorner atom_picture)-xpart(llcorner atom_picture))*r_ff; f_ht:=(ypart(urcorner atom_picture)-ypart(llcorner atom_picture))*r_ff; - if dx=-1: pA:=pA-(f_wd,0); fi + if dir_str=-1: pos_a:=pos_a-(f_wd,0); fi addto currentpicture also atom_picture scaled (r_ff*(1-2ratio_atomgap_atom)) - shifted (pA+pB+(f_wd*ratio_atomgap_atom,f_ht*ratio_atomgap_atom)) Cp(colorA[NUM]); - if sw_aframe=1: draw_frame(pA+pB,f_wd,f_ht,thickness_aframe); fi - if dx=1: pA:=pA+(f_wd,0); fi + shifted (pos_a+pos_c+(f_wd*ratio_atomgap_atom,f_ht*ratio_atomgap_atom)) + Cp(colorA[NUM]); + if sw_aframe=1: draw_frame(pos_a+pos_c,f_wd,f_ht,thickness_aframe); fi + if dir_str=1: pos_a:=pos_a+(f_wd,0); fi fi wdA[NUM]:=wdA[NUM]+f_wd; fi @@ -1219,7 +1262,7 @@ vardef frame_str(expr NUM)= enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% def char_size_set(expr WD)(expr HT)(expr STR)= - for j=0 upto length(STR)-1: + for j=1 upto length(STR): nA:=ASCII(subc(j,STR)); tbl_char_wd[nA]:=WD; tbl_char_ht[nA]:=HT; endfor enddef; @@ -1227,7 +1270,7 @@ enddef; char_size_set( 1)( 1)("CGHMNOQW"); char_size_set( .9)( 1)("ABDFIJKPRSTUVXY/><#\%@"); char_size_set( .8)( 1)("ELZ&"); -char_size_set( .7)( 1)(" ()[]0123456789nh=tfg?~^"); +char_size_set( .7)( 1)(" ()[]{}0123456789nh=tfg?~^"); char_size_set( .7)( .9)("$"); char_size_set( .7)( .7)("-+*_"); char_size_set(.45)(.95)("l"); @@ -1254,10 +1297,10 @@ def dwvs (expr n)expr p= def dwh expr p=draw (p) withpen penrazor rotated 90 scaled fP shifted pos Cp(colorA[NUM]) enddef; def cdw expr p=cutdraw (p) shifted pos Cp(colorA[NUM]) enddef; %------------------------------------------------------------------------------------------------- -sC:=CHR; fP:=PEN; hP:=0.5fP; nW:=WD; -aW:=nW*tbl_char_wd[ASCII(sC)]*(1-2ratio_atomgap_atom); -aH:=nW*tbl_char_ht[ASCII(sC)]*(1-2ratio_atomgap_atom); -pos:=POS+(nW*ratio_atomgap_atom,nW*ratio_atomgap_atom); +sC:=CHR; fP:=PEN; hP:=0.5fP; +aW:=WD*tbl_char_wd[ASCII(sC)]*(1-2ratio_atomgap_atom); +aH:=WD*tbl_char_ht[ASCII(sC)]*(1-2ratio_atomgap_atom); +pos:=POS+(WD*ratio_atomgap_atom,WD*ratio_atomgap_atom); %------------------------------------------------------------------------------------------------- fW:=aW-hP; hW:=.5aW; fH:=aH-hP; hH:=.5aH; Z01:=( 0,hP); Z02:=(hP, 0); Z03:=(hP,hP); Z04:=(aW,hP); Z05:=(fW, 0); Z06:=(hW,aH); Z07:=(hW, 0); @@ -1350,8 +1393,10 @@ ef sC="(": dw Z19...Z09...Z14; ef sC=")": dw Z19...Z10...Z14; ef sC="[": dwv Z07--Z06; dwh Z14--Z22; dwh Z19--Z21; ef sC="]": dwv Z07--Z06; dwh Z14--Z13; dwh Z03--Z19; -ef sC="<": cdw Z01--Z17--Z12; -ef sC=">": cdw Z16--Z08--Z04; +ef sC="{": dw Z19..(.3aW,.2aH)..(.3aW,.45aH)..(.2aW,.5aH)..(.3aW,.55aH)..(.3aW,.8aH)..Z14; +ef sC="}": dw Z19..(.7aW,.2aH)..(.7aW,.45aH)..(.8aW,.5aH)..(.7aW,.55aH)..(.7aW,.8aH)..Z14; +ef sC="<": cdw Z16--Z08--Z04; +ef sC=">": cdw Z01--Z17--Z12; ef sC="-": dwh Z09--Z10; ef sC="=": dwh (hP,.3aH)--(fW,.3aH); dwh (hP,.6aH)--(fW,.6aH); ef sC="/": dw Z22..Z01; @@ -1372,31 +1417,24 @@ ef sC="&": cdw Z21..(hW,.35aH)..(.25aW,.75aH)..(hW,.fH)..(.75aW,.75fH)..(hP,.3aH ef sC="@": cdw sbp(0,.7)zO; dwv (fW,hH)--(fW,0); dw (fW,.45aH)..(.7aW,.75aH)..(.3aW,.45aH)..(.7aW,.15aH)..cycle; ef sC="_": dwh Z01--Z04; -ef sC="^": dwv (hP,.6aH)..(.5aW,.7aH)..(fW,.6aH); +ef sC="^": dw (hP,.6aH)--(.5aW,fH)--(fW,.6aH); else: fi endgroup enddef; %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% -def blank_str:= " " enddef; -vardef fixed_r(expr n)(expr s)= (substring(0,n-length(s)) of blank_str)&s enddef; -vardef fixed_l(expr n)(expr s)= s&(substring(0,n-length(s)) of blank_str) enddef; -vardef fdr(expr n)(expr s)=fixed_r(n)(decimal(s)) enddef; -vardef fdl(expr n)(expr s)=fixed_l(n)(decimal(s)) enddef; -def warning(expr s)= message "% "&decimal(char_num)&fdr(3)(incr warning_cnt)&")"&s; enddef; -%------------------------------------------------------------------------------------------------- def warning_bond(expr a)= if addA[a]=0: - warning("A"&decimal(a)&" ( "&fixed_l(8)(strD[numS[a]])&") has"&fdr(2)(bond_cnt)&" bonds"); + warning("A"&decimal(a)&" ( "&fsl(8)(strD[numS[a]])&") has"&fdr(2)(bond_cnt)&" bonds"); fi enddef; %------------------------------------------------------------------------------------------------- -vardef cut_paren(expr ATOM)= +vardef erase_brace(expr ATOM)= save temp_c,temp_s; string temp_c,temp_s; temp_s:=""; if (length(ATOM)>=4)and(ATOM<>"COOH"): - for i=0 upto length(ATOM)-1: + for i=1 upto length(ATOM): temp_c:=subc(i,ATOM); if (temp_c<>"{")and(temp_c<>"}")and(temp_c<>"_")and(temp_c<>"^") and(temp_c<>"+")and(temp_c<>"-"): @@ -1417,11 +1455,11 @@ def proc_calc= knownA:=bond_cnt:=0; nS:=numS[i]; for j=1 upto cntB: - if (lineB[j]>=dl)and(lineB[j]<=dm): bondC[j]:=2; - ef lineB[j]=tm: bondC[j]:=3; - ef (lineB[j]=vf)or(lineB[j]=vb): bondC[j]:=0; - ef lineB[j]=0: bondC[j]:=0; - else: bondC[j]:=1; + if (lineB[j]>=dl)and(lineB[j]<=dm_): bondC[j]:=2; + ef lineB[j]=tm: bondC[j]:=3; + ef (lineB[j]=vf)or(lineB[j]=vb): bondC[j]:=0; + ef lineB[j]=0: bondC[j]:=0; + else: bondC[j]:=1; fi if (sB[j]=i)or(eB[j]=i): bond_cnt:=bond_cnt+bondC[j]; fi endfor @@ -1464,15 +1502,13 @@ def proc_calc= if (tbl_atom_max=1)and(sumA[2]>0): tbl_atom_max:=2; fi for i=1 upto tbl_atom_max: if sumA[i]>=1: - nA:=tbl_atom_wt[i]/100*sumA[i]; - nB:=tbl_atom_mi[i]/100*sumA[i]; - cen_MW:=cen_MW+nA; - cen_MI:=cen_MI+nB; + nA:=tbl_atom_wt[i]/100*sumA[i]; nB:=tbl_atom_mi[i]/100*sumA[i]; + cen_MW:=cen_MW+nA; cen_MI:=cen_MI+nB; if (cen_MW<40)and(cen_MI<40): num_MW:= num_MW+tbl_atom_wt[i]*sumA[i]; num_MI:= num_MI+tbl_atom_mi[i]*sumA[i]; fi - cal_FM:=cal_FM&cut_paren(tbl_atom_str[i]) if sumA[i]>=2: &decimal(sumA[i]) fi; + cal_FM:=cal_FM&erase_brace(tbl_atom_str[i]) if sumA[i]>=2: &decimal(sumA[i]) fi; fi endfor %------------------------------------------------------------------------------------- @@ -1520,6 +1556,7 @@ def proc_auxfile_out= ef tag[i]="USE": & inf_USE ef tag[i]="EXA": & inf_EXA ef tag[i]="EXB": & inf_EXB + ef tag[i]="MC": & inf_MC fi endfor if sw_aux_out=3: for i=1 upto inf_num: &aux_delimiter&info[i] endfor; fi @@ -1544,7 +1581,7 @@ def proc_report_out= printf "------------------------------------------------------------------"; printf "< NO. ><atom(s) >( x axis , y axis )<bond><hideH><chg>"; for i=1 upto cntA: - printf " A"&fdl(6)(i)&fixed_l(8)(cut_paren(strD[numS[i]]))& + printf " A"&fdl(6)(i)&fsl(8)(erase_brace(strD[numS[i]]))& " ("&fdr(10)(round_auto(xpart(posA[i])/blen))&" , "& fdr(10)(round_auto(ypart(posA[i])/blen))&" ) "&fdr(4)(Bcnt[i])& iif(hideH[i]>0,fdr(6)(hideH[i])," ") @@ -1567,14 +1604,14 @@ def proc_report_out= if sumA[i]>=1: nA:=tbl_atom_wt[i]/100*sumA[i]; nB:=tbl_atom_mi[i]/100*sumA[i]; printf " "& - fixed_l(5)(cut_paren(tbl_atom_str[i]))& + fsl(5)(erase_brace(tbl_atom_str[i]))& "("&fdr(9)(tbl_atom_wt[i])&")"&"["&fdr(9)(tbl_atom_mi[i])&"]"&" * "&fdr(4)(sumA[i]) if nA<40: &fdr(15)(tbl_atom_wt[i]*sumA[i])&"["&fdr(12)(tbl_atom_mi[i]*sumA[i])&"]"; else: &fdr(11)(nA)&"*100"&"["&fdr(9)(nB)&"*100"&"]"; fi fi endfor - printf " Molecular Weight [Mono Isotopic] = "&fixed_r(12)(cal_MW)&"["&fixed_r(12)(cal_MI)&"]"; + printf " Molecular Weight [Mono Isotopic] = "&fsr(12)(cal_MW)&"["&fsr(12)(cal_MI)&"]"; printf "------------------------------------------------------------------"; printf " Weight Calc: " &cal_MW &" / Input: " if inf_MW<>"-": &inf_MW &" / weight gap= " &decimal(num_MW-scantokens(inf_MW)) fi; @@ -1588,11 +1625,11 @@ def proc_mol_out= out_file_name:=out_file_mol; %-V2000--------------------------------------------------------------------------------------- if sw_mol_out=1: - printf ""; printf " -MCFtoMOL- "&fixed_l(20)(info[1]); printf ""; + printf ""; printf " -MCFtoMOL- "&fsl(20)(info[1]); printf ""; printf fdr(3)(cntA)&fdr(3)(cntB)&" 0 0 0 0 0 0 0 0999 V2000"; for i=1 upto cntA: printf fdr(10)(xpart(posA[i])/blen)& fdr(10)(ypart(posA[i])/blen)&fdr(10)(0)&" "& - fixed_l(2)(cut_paren(strD[numS[i]]))&" 0"&fdr(3)(bond_charge(chargeA[i]))&" 0 0"; + fsl(2)(erase_brace(strD[numS[i]]))&" 0"&fdr(3)(bond_charge(chargeA[i]))&" 0 0"; endfor for i=1 upto cntB: if lineB[i]<>0: @@ -1603,13 +1640,13 @@ def proc_mol_out= printf "M END"; %-V3000--------------------------------------------------------------------------------------- elseif sw_mol_out=2: - printf ""; printf " -MCFtoMOL- "&fixed_l(20)(info[1]); printf ""; + printf ""; printf " -MCFtoMOL- "&fsl(20)(info[1]); printf ""; printf " 0 0 0 0 0 999 V3000"; printf "M V30 BEGIN CTAB"; printf "M V30 COUNTS "&decimal(cntA)&" "&decimal(cntB)&" 0 0 0"; printf "M V30 BEGIN ATOM"; for i=1 upto cntA: - printf "M V30 "&decimal(i)&" "&cut_paren(strD[numS[i]])&" "& + printf "M V30 "&decimal(i)&" "&erase_brace(strD[numS[i]])&" "& decimal(xpart(posA[i])/blen)&" "&decimal(ypart(posA[i])/blen)&" 0 0" if chargeA[i]<>0: &" CHG="&decimal(chargeA[i]) fi; endfor @@ -1697,11 +1734,13 @@ parts_atom_end:=parts_cnt; for i==3 upto 20: ?[i]:='((_com,_len_ss),(_get_len,_ring_len),<((-180 DIV i)-90) for j==2 upto i:: ,(360 DIV i) endfor,(_cyc_sB,1-i),(_com,_len_ee)); endfor Ph:=Ph1:='(?6,-2=dl,-4=dl,-6=dl); Ph2:='(?6,-1=dl,-3=dl,-5=dl); -!:=!1:='((_mk_bond,_arg_ang)); !!:='(!~db); !!!:='(!~tm); +!:=!1:='((_mk_bond,_arrange_ang)); !!:='(!~db); !!!:='(!~tm); for i==2 upto 20: ![i]:='((_com,_len_ss),(_get_len,_tmp_len),! for j==2 upto i::,! endfor ,(_com,_len_ee)); endfor Me:='(); Et:='(!); iPr:=?!:='(/_,!); tBu:=??!:='(/_,/_^60,60); !?!:='(!,?!); !??!:='(!,??!); +n_:='((_set_add,ASCII("-"))); p_:='((_set_add,ASCII("+"))); +zero_wf:='(0~wf); zero_zf:='(0~zf); zero_dm:='(0~dm); zero_wv:='(0~wv); %------------------------------------------------------------------------------------------------- NH:='(N,/H~nl); N!:='(N,/_); N!2:='(N,/!); SO:='(S,//O); SOO:='(S,//O^-35,//O^35); O!:='(O,!); O!2:='(O,!,!); O!3:='(O,!,!,!); O!?!:='(O,!,?!); O!??!:='(O,!,??!); @@ -1744,4 +1783,27 @@ def expand_set= !CH3:='(!,CH3); !OH:='(!,OH); !NH2:='(!,NH2); !CHO:='(!,CHO); !COOH:='(!,COOH); !CN:='(!,CN); !SH:='(!,SH); !NO2:='(!,NO2); enddef; -%------------------------------------------------------------------------------------------------- +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% +vardef check_mc(expr s)= %%%%% prototype version %%%%%% + save mc_char,mc_char,temp_c,err_cnt,char_cnt; + string temp_c; + numeric mc_char[]; + err_cnt:=char_cnt:=nA:=nB:=nC:=nD:=nE:=nF:=0; + %----------------------------------------------------------------------------------------------- + for i=1 upto length(s): + temp_c:=subc(i,s); if temp_c<>" ": char_cnt:=char_cnt+1; mc_char[char_cnt]:=ASCII(temp_c); fi + endfor + %-- check brackets ----------------------------------------------------------------------------- + for i=1 upto char_cnt: + if mc_char[i]=a_paren_s: nA:=nA+1; ef mc_char[i]=a_paren_e: nB:=nB+1; + ef mc_char[i]=a_brace_s: nC:=nC+1; ef mc_char[i]=a_brace_e: nD:=nD+1; + ef mc_char[i]=a_bracket_s: nE:=nE+1; ef mc_char[i]=a_bracket_e: nF:=nF+1; + fi + endfor + if nA<>nB: err_cnt:=err_cnt+1; fi if nC<>nD: err_cnt:=err_cnt+1; fi + if nE<>nF: err_cnt:=err_cnt+1; fi + %----------------------------------------------------------------------------------------------- + if err_cnt>=1: message "* "&decimal(err_cnt)&"fatal error"; fi + err_cnt +enddef; +%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% |