Module:Chem2

local getArgs = require('Module:Arguments').getArgs local p = {} -- module's table

local am = {} -- Elements with wiki links am.H="H";am.He="He"; am.Li="Li";am.Be="Be";am.B="B";am.C="C";am.N="N";am.O="O";am.F="F";am.Ne="Ne"; am.Na="Na";am.Mg="Mg";am.Al="Al";am.Si="Si";am.P="P";am.S="S";am.Cl="Cl";am.Ar="Ar"; am.K="K";am.Ca="Ca";am.Sc="Sc";am.Ti="Ti";am.V="V";am.Cr="Cr";am.Mn="Mn";am.Fe="Fe";am.Co="Co";am.Ni="Ni";am.Cu="Cu";am.Zn="Zn";am.Ga="Ga";am.Ge="Ge";am.As="As";am.Se="Se";am.Br="Br";am.Kr="Kr";am.Rb="Rb"; am.Sr="Sr";am.Y="Y";am.Zr="Zr";am.Nb="Nb";am.Mo="Mo";am.Tc="Tc";am.Ru="Ru";am.Rh="Rh";am.Pd="Pd";am.Ag="Ag";am.Cd="Cd";am.In="In";am.Sn="Sn";am.Sb="Sb";am.Te="Te";am.I="I";am.Xe="Xe"; am.Cs="Cs";am.Ba="Ba";am.La="La";am.Ce="Ce";am.Pr="Pr";am.Nd="Nd";am.Pm="Pm";am.Sm="Sm";am.Eu="Eu";am.Gd="Gd";am.Tb="Tb";am.Dy="Dy";am.Ho="Ho";am.Er="Er";am.Tm="Tm";am.Yb="Yb";am.Lu="Lu";am.Hf="Hf";am.Ta="Ta";am.W="W";am.Re="Re";am.Os="Os";am.Ir="Ir";am.Pt="Pt";am.Au="Au";am.Hg="Hg";am.Tl="Tl";am.Pb="Pb";am.Bi="Bi";am.Po="Po";am.At="At";am.Rn="Rn"; am.Fr="Fr";am.Ra="Ra";am.Ac="Ac";am.Th="Th";am.Pa="Pa";am.U="U";am.Np="Np";am.Pu="Pu";am.Am="Am";am.Cm="Cm";am.Bk="Bk";am.Cf="Cf";am.Es="Es";am.Fm="Fm";am.Md="Md";am.No="No";am.Lr="Lr";am.Rf="Rf";am.Db="Db";am.Sg="Sg";am.Bh="Bh";am.Hs="Hs";am.Mt="Mt";am.Ds="Ds";am.Rg="Rg";am.Cp="Cp";am.Nh="Nh";am.Fl="Fl";am.Mc="Mc";am.Lv="Lv";am.Ts="Ts";am.Og="Og";

local T_ELEM = 0        -- token types local T_NUM = 1         -- number local T_OPEN = 2        -- open '(' local T_CLOSE = 3        -- close ')' local T_PM_CHARGE = 4   -- + or – local T_WATER = 6       -- .xH2O x number local T_CRYSTAL = 9     -- .x local T_CHARGE = 8       -- charge (x+), (x-) local T_SUF_CHARGE = 10 -- suffix and charge e.g. 2+ from H2+ local T_SUF_CHARGE2 = 12 -- suffix and (charge) e.g. 2(2+) from He2(2+) local T_SPECIAL = 14    -- starting with \ e.g. \d for double bond (=) local T_SPECIAL2 = 16   -- starting with \y{x} e.g. \i{12} for isotope with mass number 12 local T_ARROW_R = 17    -- match: -> local T_ARROW_EQ = 18   -- match: <-> local T_UNDERSCORE = 19 -- _{ ... } local T_CARET = 20      -- ^{ ... } local T_NOCHANGE = 30       -- Anything else like ☃

function su(up, down) -- like template:su if (down == "") then return "" .. up .. " "; else return "" .. up .. " " .. down .. " "; end end

function DotIt return ' &middot; &#32;' end

function item(f) -- (iterator) returns one token (type, value) at a time from the formula 'f'  local i = 1 local first = "true";

return function local t, x = nil, nil

if (first == "true" and f:match('^[0-9]', i)) then x = f:match('^[%d.]+', i); t = T_NOCHANGE; i = i + x:len;  -- matching coefficient (need a space first)

elseif i <= f:len then x = f:match('^%s+[%d.]+', i); t = T_NOCHANGE; -- matching coefficient (need a space first) if not x then x = f:match('^%s[+]', i); t = T_NOCHANGE; end      -- matching + (H2O + H2O) if not x then x = f:match('^%&%#[%w%d]+%;', i); t = T_NOCHANGE; end      -- &#...; if not x then x = f:match('^%<%-%>', i); t = T_ARROW_EQ; end      -- matching <-> if not x then x = f:match('^%-%>', i); t = T_ARROW_R; end      -- matching -> if not x then x = f:match('^%u%l*', i); t = T_ELEM; end       -- matching symbols like Aaaaa if not x then x = f:match('^%d+[+-]', i); t = T_SUF_CHARGE; end       -- matching x+, x-		if not x then x = f:match('^%d+%(%d*[+-]%)', i); t = T_SUF_CHARGE2; end        -- matching x(y+/-), x(+/-) if not x then x = f:match('^%(%d*[+-]%)', i); t = T_CHARGE; end       -- matching (x+) (xx+), (x-) (xx-) if not x then x = f:match('^[%d.]+', i); t = T_NUM; end       -- matching number if not x then x = f:match('^[(|{|%[]', i); t = T_OPEN; end    -- matching ({[ if not x then x = f:match('^[)|}|%]]', i); t = T_CLOSE; end          -- matching )}] if not x then x = f:match('^[+-]', i); t = T_PM_CHARGE; end       -- matching + or - if not x then x = f:match('^%*[%d.]*H2O', i); t = T_WATER; end -- Crystal water if not x then x = f:match('^%*[%d.]*', i); t = T_CRYSTAL; end -- Crystal if not x then x = f:match('^[\\].{%d+}', i); t = T_SPECIAL2; end -- \y{x} if not x then x = f:match('^[\\].', i); t = T_SPECIAL; end -- \x if not x then x = f:match('^_{[^}]*}', i); t = T_UNDERSCORE; end -- _{...} if not x then x = f:match('^\^{[^}]*}', i); t = T_CARET; end -- ^{...} if not x then x = f:match('^.', i); t = T_NOCHANGE; end --the rest - one by one if x then i = i + x:len; else i = i + 999; error("Invalid character in formula!!!!!!! : "..f) end end first = "false" return t, x	end end

function p._chem(args) local f = args[1] or ''

f = string.gsub(f, "–", "-") -- replace – with - f = string.gsub(f, "−", "-") -- replace – with -

local sumO = 0 local formula = '' local t, x

local link = args['link'] or "" local auto = args['auto'] or ""

if not (link == '') then formula = formula .. "[[" .. link .. "|"; end  -- wikilink start [[link|   for t, x in item(f) do       if     t == T_ELEM then if (auto == '') then formula = formula .. x elseif am[x] then formula = formula .. am[x]; am[x] = x else formula = formula .. x end       elseif t == T_COEFFICIENT then formula = formula .. x      elseif t == T_NUM   then formula = formula .. su("", x);      elseif t == T_OPEN  then formula = formula .. x; sumO = sumO + 1;        -- ( {      elseif t == T_CLOSE then formula = formula .. x; sumO = sumO -1;         -- ) }      elseif t == T_PM_CHARGE    then formula = formula .. su(string.gsub(x, "-", "−"), "");      elseif t == T_SUF_CHARGE then            formula = formula .. su(string.gsub(string.match(x, "[+-]"), "-", "−"), string.match(x, "%d+"), "");      elseif t == T_SUF_CHARGE2 then           formula = formula .. su(string.sub(string.gsub(string.match(x, "%(%d*[+-]"), "-", "−"), 2, -1), string.match(x, "%d+"))

elseif t == T_CHARGE then formula = formula .. ""; if string.match(x, "%d+") then formula = formula .. string.match(x, "%d+"); end formula = formula .. string.gsub(string.match(x, "[%+-]"), "-", "−") .. ""; -- can not concatenat a nil value from string.match(x, "%d+");

elseif t == T_CRYSTAL then formula = formula .. DotIt .. string.gsub( x, "*", ' ', 1 );

elseif t == T_SPECIAL then parameter = string.sub(x, 2, 2) -- x fra \x if      parameter == "s" then formula = formula .. "–"  -- single bond elseif parameter == "d" then formula = formula .. "="  -- double bond elseif parameter == "t" then formula = formula .. "≡"  -- tripple bond elseif parameter == "q" then formula = formula .. "≣"  -- Quadruple bond elseif parameter == "h" then formula = formula .. "η"  -- η, hapticity elseif parameter == "-" then formula = formula .. "-"  -- -            elseif parameter == "\\" then formula = formula .. "\\"  -- \            elseif parameter == "\'" then formula = formula .. "&#39;"  -- html-code for ' end elseif t == T_SPECIAL2 then -- \y{x} parameter = string.sub(x, 2, 2) -- y fra \y{x} if parameter == "h" then --Hapticity if (auto == '') then formula = formula .. "η" .. string.match(x, '%d+') .. "−"               else formula = formula .. "η" .. string.match(x, '%d+') .. "−" end --         elseif parameter == "i" then formula = formula .. su(string.match(x, '%d+'), "") -- isotope elseif parameter == "m" then formula = formula .. "μ" .. string.match(x, '%d+') .. "−"  -- mu (bridging ligand) end elseif t == T_WATER then if string.match(x, "^%*[%d.]") then formula = formula .. DotIt .. string.match(x, "%f[%.%d]%d*%.?%d*%f[^%.%d%]]") .. "H2O"; else formula = formula .. DotIt .. "H2O"; end -- not (auto == nil or auto == '') then formula = formula .. DotIt .. -- "H2O"; --           else --             formula = formula .. -- DotIt .. "H2O"; xxx brug af sub til tal --           end

elseif t == T_UNDERSCORE then formula = formula .. su("", string.sub(x,3,-2)) -- x contains _{string} elseif t == T_CARET then formula = formula .. su(string.sub(x,3,-2), "") -- x contains ^{string}

elseif t == T_ARROW_R then formula = formula .. " → "     elseif t == T_ARROW_EQ then formula = formula .. " ⇌ "

elseif t == T_NOCHANGE then formula = formula .. x; -- The rest - everything which isn't captured by the regular expresions. E.g. wikilinks and pipes else error('unreachable - ???') end -- in fact, unreachable

end

-- Removed: Gives false positive for wikilinks, like N. --  if      sumO > 0 then formula = formula .. "  Too many (" --    elseif sumO < 0 then formula = formula .. "'   Too many ) ;" --  end

if not (link == nil or link == '') then formula = formula .. "]]"; end  -- wikilink closing ]]

return formula end

function p.chem(frame) local args = getArgs(frame) return p._chem(args) end

return p