Template:MassBank/NeutralLossNeg - Revision history

Adm at 08:28, 26 July 2010

2010-07-26T08:28:31Z

Adm at 05:41, 26 July 2010

2010-07-26T05:41:56Z

Adm: New page: {{#lua: FORMULA_PAT = "(C?[1-9]?[0-9]?)(H?[1-9]?[0-9]?)(Cl?[2-9]?)(F?[2-9]?)(I?[2-9]?)(N?[1-9]?[0-9]?)(O?[1-9]?[0-9]?)(P?[2-9]?)(S?[2-9]?)" FORMULA_CHAR = "CHFINOPSl0-9*" ATOM = {"C"...

2010-07-26T05:14:47Z

New page: {{#lua: FORMULA_PAT = "(C?[1-9]?[0-9]?)(H?[1-9]?[0-9]?)(Cl?[2-9]?)(F?[2-9]?)(I?[2-9]?)(N?[1-9]?[0-9]?)(O?[1-9]?[0-9]?)(P?[2-9]?)(S?[2-9]?)" FORMULA_CHAR = "CHFINOPSl0-9*" ATOM = {"C"...

New page

{{#lua:
FORMULA_PAT = "(C?[1-9]?[0-9]?)(H?[1-9]?[0-9]?)(Cl?[2-9]?)(F?[2-9]?)(I?[2-9]?)(N?[1-9]?[0-9]?)(O?[1-9]?[0-9]?)(P?[2-9]?)(S?[2-9]?)"
FORMULA_CHAR = "CHFINOPSl0-9*"
ATOM = {"C", "H", "Cl", "F", "I", "N", "O", "P", "S"}
MASS = {12, 1, 35, 19, 127, 14, 16, 31, 32}

function toFormula(t)
for i,v in pairs(t) do
if (v == "")
then t[i] = 0
else if (v == ATOM[i])
then t[i] = 1
else t[i]=tonumber(string.sub(v,1+string.len(ATOM[i])))
end
end
end
return t
end

function mass(str)
local t = toFormula({string.match(str,FORMULA_PAT)})
ret = 0;
for i,v in pairs(t) do
ret = ret + t[i] * MASS[i]
end
return ret;
end

function diff(str1, str2)
---computes str1 - str2. If negative, returns nil.---
local t1 = toFormula({string.match(str1,FORMULA_PAT)})
local t2 = toFormula({string.match(str2,FORMULA_PAT)})
for i,_ in pairs(t1) do
if (t1[i] < t2[i]) then return nil else t1[i] = t1[i]-t2[i] end
end
local ret = "";
for i,v in pairs(t1) do
if (v >= 1) then ret = ret .. ATOM[i] end
if (v > 1) then ret = ret .. v end
end
return ret
end

---Main Program---
local ruler = nil;
local fragments = {};
local x, y;
---Read Data---
for line in stdin:gmatch("&&[%w]+(&&[%S ,]+)") do
if (string.find(line, "^&&[&%a%d]+&&$") ~= nil)
then ruler = string.gsub(line, "&&", " ")
elseif (string.match(line,"^&&")) then
---register fragments---
head, tail = string.match(line, "^&&(["..FORMULA_CHAR.."]+) *: *(["..FORMULA_CHAR.." ]+)$")
if (head ~= nil and tail ~= nil) then
if (fragments[head] == nil) then y = {} else y = fragments[head] end
for x in string.gmatch(tail,"["..FORMULA_CHAR.."]+") do
y[x] = x
end
fragments[head] = y
end
end
end

---Register ruler---
local axis = {};
local i = 1;
for formula in string.gmatch(ruler, "([%S]+)") do
axis[i] = formula
i = i + 1
end

---Rows---
countBlack=0
countOrange=0
countGray=0
for i=1, table.getn(axis) do ---Row i
for j=1, i-1 do
s = diff(axis[j],axis[i]);
if (s == nil)
then countBlack=countBlack+1
else
if (fragments[axis[j]] ~= nil and fragments[axis[j]][axis[i]] ~= nil) then
countOrange=countOrange+1
else
countGray=countGray+1
end
end
end
end
print("{{{1}}}" .." ".. countBlack .." "..countOrange .." ".. countGray)
|
{{#SearchLine:^&&|Ojima|{{{1|KOX00187n}}}}}
}}

@@ Line 1: / Line 1: @@
 {{#lua:
-   FORMULA_PAT = "(C?l?[2-9]?)(C?[1-9]?[0-9]?)(H?[1-9]?[0-9]?)(C?l?[2-9]?)(F?[2-9]?)(I?[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]?)(F?[2-9]?)(I?[2-9]?)(N?[1-9]?[0-9]?)(O?[1-9]?[0-9]?)(P?[2-9]?)(S?[2-9]?)"
    FORMULA_CHAR = "CHFINOPSl0-9*"
    ATOM = {"C", "H", "Cl", "F", "I", "N", "O", "P", "S"}
@@ Line 91: / Line 91: @@
    print("{{{1}}}" .." ".. countBlack .." "..countOrange .." ".. countGray)
+|
-{{#SearchLine:^&&|Ojima|{{{1|KOX00040n}}}}}
+{{#SearchLine:^&&|Ojima|{{{1|KOX00001n}}}}}
 }}