Template:MassBank/Matrix
From Metabolomics.JP
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FORMULA_PAT = "(C?[1-9]?[0-9]?)(H?[1-9]?[0-9]?)(C?l?[2-9]?)(N?[1-9]?[0-9]?)(O?[1-9]?[0-9]?)(P?[2-9]?)(S?[2-9]?)"; | FORMULA_PAT = "(C?[1-9]?[0-9]?)(H?[1-9]?[0-9]?)(C?l?[2-9]?)(N?[1-9]?[0-9]?)(O?[1-9]?[0-9]?)(P?[2-9]?)(S?[2-9]?)"; | ||
FORMULA_CHAR = "CHNOPSl0-9"; | FORMULA_CHAR = "CHNOPSl0-9"; | ||
| − | ATOMS = {C=12, H=1, Cl=35, N=14, O=16, P=31, S=32}; | + | ATOMS = {"C", "H", "Cl", "N", "O", "P", "S"}; |
| + | MASS = {C=12, H=1, Cl=35, N=14, O=16, P=31, S=32}; | ||
function map(f, list) | function map(f, list) | ||
| − | local ret = {} | + | local ret = {} |
for _, v in pairs(list) do | for _, v in pairs(list) do | ||
| − | table.insert(ret, f(v)); | + | table.insert(ret, f(v)) |
| + | end | ||
| + | return ret | ||
| + | end | ||
| + | |||
| + | function pairlis(x,y) | ||
| + | local ret = {} | ||
| + | for i,v in pairs(x) do | ||
| + | table.insert(ret, {v, y[i]}) | ||
| + | end | ||
| + | return ret | ||
| + | end | ||
| + | |||
| + | function toFormula(t) | ||
| + | for i=1,table.getn(t) do | ||
| + | if (t[i] == "") | ||
| + | then t[i] = 0 | ||
| + | else if (t[i] == ATOMS[i]) | ||
| + | then t[i] = 1 | ||
| + | else t[i]=tonumber(string.sub(t[i],1+string.len(ATOMS[i]))) | ||
| + | end | ||
| + | end | ||
| + | end | ||
| + | end | ||
| + | |||
| + | function toMass(str) | ||
| + | local t = {toFormula(string.match(str,FORMULA_PAT))} | ||
| + | ret = 0; | ||
| + | for i=1, table.getn(t) do | ||
| + | ret = ret + t[i] * MASS[i]; | ||
end | end | ||
return ret; | return ret; | ||
| Line 15: | Line 45: | ||
function atomicNum(atom, str) | function atomicNum(atom, str) | ||
if (str == "") then return 0 end | if (str == "") then return 0 end | ||
| − | if ( | + | if (MASS[str] ~= nil) then return 1 end |
if (str == atom) then return 1 end | if (str == atom) then return 1 end | ||
| − | if (string.len(str) > 2 and | + | if (string.len(str) > 2 and MASS[string.sub(str,1,2)] ~= nil) |
then return tonumber(string.sub(str,3)); | then return tonumber(string.sub(str,3)); | ||
else return tonumber(string.sub(str,2)); | else return tonumber(string.sub(str,2)); | ||
| Line 122: | Line 152: | ||
print("## {{PAGENAME}} \n"); | print("## {{PAGENAME}} \n"); | ||
for i=1, table.getn(axis) do | for i=1, table.getn(axis) do | ||
| − | print("#style='text-align:right'# " .. | + | print("#style='text-align:right'# " .. toMass(axis[i]) .. "<br/>" .. axis[i]); |
end | end | ||
---Rows--- | ---Rows--- | ||
Revision as of 23:03, 13 May 2009
./lua: /tmp/mw_ex_lua_XJFWOp:23: bad argument |1 to 'getn' (table expected, got string) No ion information in the form &&(formula)&&(formula)&&...&&
| MassBank/Matrix
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