Template:MassBank/Matrix

Revision as of 23:31, 13 May 2009

./lua: /tmp/mw_ex_lua_rIh9hZ:155: attempt to call global 'toMass' (a nil value) No ion information in the form &&(formula)&&(formula)&&...&&

MassBank/Matrix

@@ Line 36: / Line 36: @@
    end
-   function toMass(str)
+   function mass(str)
      local t = toFormula({string.match(str,FORMULA_PAT)})
      ret = 0;
@@ Line 53: / Line 53: @@
      else return tonumber(string.sub(str,2));
      end
-  end
-  function mass(str)
-    return toMass(str)
---[[
-    local c,h,cl,n,o,p,s=string.match(str,FORMULA_PAT);
-    c = atomicNum("C", c) * 12;
-    h = atomicNum("H", h);
-    cl= atomicNum("Cl",cl) * 35;
-    n = atomicNum("N", n) * 14;
-    o = atomicNum("O", o) * 16;
-    p = atomicNum("P", p) * 31;
-    s = atomicNum("S", s) * 32;
-    return c + h + cl + n + o + p + s;
-]]--
    end
    function diff(str1, str2)
      ---computes str1 - str2. If negative, returns nil.---
+    local t1 = {string.match(str1,FORMULA_PAT)};
+    local t2 = {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 .. ATOMS[i] .. v;
+      else if (v == 1) then ret = ret .. ATOMS[i]; end end
+    end
+    return ret;
+--[[
      local c1,h1,cl1,n1,o1,p1,s1=string.match(str1,FORMULA_PAT);
      local c2,h2,cl2,n2,o2,p2,s2=string.match(str2,FORMULA_PAT);
@@ Line 111: / Line 108: @@
        else if (s1 == 1) then ret = ret .. "S"; end end
      return ret;
+]]--
    end