0.1.1 AtomicWeight

2024-10-03 18:09:02 -04:00 · 2022-12-31 17:38:51 +01:00 · 2022-12-31 17:38:51 +01:00 · ce8751d505
commit ce8751d505
parent 74daa8b597
11 changed files with 154 additions and 193 deletions
--- a/libraries/AtomicWeight/AtomicWeight.h
+++ b/libraries/AtomicWeight/AtomicWeight.h
@ -3,148 +3,14 @@
 //    FILE: AtomicWeight.h
 //  AUTHOR: Rob Tillaart
 //    DATE: 2022-03-09
-// VERSION: 0.1.0
+// VERSION: 0.1.1
 // PURPOSE: Arduino library for atomic weights
 //     URL: https://github.com/RobTillaart/AtomicWeight


 #include "Arduino.h"

-#define ATOMIC_WEIGHT_LIB_VERSION         (F("0.1.0"))
-
-
-/////////////////////////////////////////////////////////////////////////
-//
-//  list of elements 
-//  weight = weight * 222.909
-//
-struct element
-{
-  char     name[3];
-  uint16_t weight;
-}
-elements[119] =
-{
-  {"n",  225},      //  neutronium
-  {"H",  225},
-  {"He", 892},
-  {"Li", 2186},
-  {"Be", 2009},
-  {"B",  2410},
-  {"C",  2677},
-  {"N",  3122},
-  {"O",  3566},
-  {"F",  4235},
-  {"Ne", 4498},
-  {"Na", 5125},
-  {"Mg", 5418},
-  {"Al", 6014},
-  {"Si", 6261},
-  {"P",  6904},
-  {"S",  7148},
-  {"Cl", 7903},
-  {"Ar", 8905},
-  {"K",  8715},
-  {"Ca", 8934},
-  {"Sc", 10021},
-  {"Ti", 10670},
-  {"V",  11355},
-  {"Cr", 11590},
-  {"Mn", 12246},
-  {"Fe", 12448},
-  {"Co", 13137},
-  {"Ni", 13083},
-  {"Cu", 14165},
-  {"Zn", 14580},
-  {"Ga", 15542},
-  {"Ge", 16192},
-  {"As", 16701},
-  {"Se", 17601},
-  {"Br", 17811},
-  {"Kr", 18679},
-  {"Rb", 19052},
-  {"Sr", 19531},
-  {"Y",  19818},
-  {"Zr", 20335},
-  {"Nb", 20710},
-  {"Mo", 21386},
-  {"Tc", 21845},
-  {"Ru", 22529},
-  {"Rh", 22939},
-  {"Pd", 23722},
-  {"Ag", 24045},
-  {"Cd", 25057},
-  {"In", 25594},
-  {"Sn", 26462},
-  {"Sb", 27141},
-  {"Te", 28443},
-  {"I",  28288},
-  {"Xe", 29266},
-  {"Cs", 29626},
-  {"Ba", 30611},
-  {"La", 30963},
-  {"Ce", 31233},
-  {"Pr", 31410},
-  {"Nd", 32152},
-  {"Pm", 32322},
-  {"Sm", 33517},
-  {"Eu", 33874},
-  {"Gd", 35052},
-  {"Tb", 35426},
-  {"Dy", 36223},
-  {"Ho", 36764},
-  {"Er", 37284},
-  {"Tm", 37657},
-  {"Yb", 38572},
-  {"Lu", 39002},
-  {"Hf", 39787},
-  {"Ta", 40335},
-  {"W",  40980},
-  {"Re", 41507},
-  {"Os", 42404},
-  {"Ir", 42847},
-  {"Pt", 43485},
-  {"Au", 43906},
-  {"Hg", 44713},
-  {"Tl", 45559},
-  {"Pb", 46187},
-  {"Bi", 46584},
-  {"Po", 46588},
-  {"At", 46811},
-  {"Rn", 49486},
-  {"Fr", 49709},
-  {"Ra", 50377},
-  {"Ac", 50600},
-  {"Th", 51723},
-  {"Pa", 51500},
-  {"U",  53059},
-  {"Np", 52829},
-  {"Pu", 54390},
-  {"Am", 54167},
-  {"Cm", 55059},
-  {"Bk", 55059},
-  {"Cf", 55950},
-  {"Es", 56173},
-  {"Fm", 57288},
-  {"Md", 57511},
-  {"No", 57733},
-  {"Lr", 58402},
-  {"Rf", 58179},
-  {"Db", 58402},
-  {"Sg", 59294},
-  {"Bh", 58848},
-  {"Hs", 61746},
-  {"Mt", 59740},
-  {"Ds", 62637},
-  {"Rg", 60631},
-  {"Cn", 63529},
-  {"Nh", 63752},
-  {"Fl", 64421},
-  {"Mc", 64421},
-  {"Lv", 65312},
-  {"Ts", 65535},
-  {"Og", 65535},
-};
+#define ATOMIC_WEIGHT_LIB_VERSION         (F("0.1.1"))


 /////////////////////////////////////////////////////////////////////////
@ -155,29 +21,26 @@ elements[119] =
 class PTOE
 {
 public:
-  PTOE(uint8_t size = 118)      { _size = size; };    //  all by default
+  PTOE(uint8_t size = 118);    //  all by default
+  uint8_t size();

-  uint8_t size()                { return _size; };

-  uint8_t electrons(uint8_t el) { return el; };
-  uint8_t neutrons(uint8_t el)  { return round(weight(el) - el); };
-  uint8_t protons(uint8_t el)   { return el; };
+  uint8_t electrons(uint8_t el);
+  uint8_t neutrons(uint8_t el);
+  uint8_t protons(uint8_t el);

-  float   weight(uint8_t el)    { return elements[el - 1].weight * _weightFactor; };

-  char *  name(uint8_t el)      { return elements[el - 1].name; };
-  uint8_t find(char * abbrev)
-  {
-    for (uint8_t i = 0; i < _size; i++)
-    {
-      if (strcmp(elements[i].name, abbrev) == 0) return i;
-    }
-    return 255;
-  }
+  float   weight(uint8_t el);
+  float   weight(const char * formula);
+  float   weight(char * formula);
+
+
+  char *  name(uint8_t el);
+  uint8_t find(char * abbrev);


  //  DEBUG
-  float   weightFactor()        { return _weightFactor; };
+  float   weightFactor();


 private:
--- a/libraries/AtomicWeight/CHANGELOG.md
+++ b/libraries/AtomicWeight/CHANGELOG.md
@ -6,6 +6,14 @@ The format is based on [Keep a Changelog](http://keepachangelog.com/)
 and this project adheres to [Semantic Versioning](http://semver.org/).


+## [0.1.1] - 2022-12-30
+- fix offset in some functions
+- move code to .cpp file
+- add **float weight(char \* formula)**
+- refactor and clean up a bit.
+- update readme.md.
+
+
 ## [0.1.0] - 2022-12-30
 - initial release
 - renamed class from AtomicWeight to PTOE.
@ -13,7 +21,6 @@ and this project adheres to [Semantic Versioning](http://semver.org/).
 - add examples.
 - update readme.md.

-
 ----

 ## [0.0.1] - 2022-03-09
--- a/libraries/AtomicWeight/README.md
+++ b/libraries/AtomicWeight/README.md
@ -15,14 +15,21 @@ Arduino library for atomic weights.

 This library is mainly as a base for educational purposes.
 Learning the periodic table of elements, the abbreviations and weight.
-It also provides the number of electrons, neutrons and protons per element. 
+It also provides the number of electrons, neutrons and protons per element.
+
+Furthermore the library has a **weight()** function, that returns the weight
+of either an element or by formula. See examples.
+
+Note: library is still experimental. More testing is needed.
+

 #### internal

-Table uses compressed weight to save RAM
- store weight as **uint16_t**, 0..65535 
- weight factor = 222.909  = (65535.0 / heaviest element=118)
- error < 0.5%
+The PTOE class uses a table that has compressed weight to save RAM
+- it stores weights as **uint16_t**, 0..65535 instead of floats.
+- weight factor = 222.909  = (65535.0 / heaviest element = 118)
+- error < 0.3%
+- the table (and thus the class) does not handle isotopes.


 ## Interface
@ -35,7 +42,11 @@ Table uses compressed weight to save RAM
 - **uint8_t electrons(uint8_t element)** returns the number of electrons of the element.
 - **uint8_t neutrons(uint8_t element)** returns the number of neutrons of the element.
 - **uint8_t protons(uint8_t element)** returns the number of protons of the element.
- **float weight(uint8_t element)** returns the weight of the element. (error < 0.5%, table uses "weight compression")
+- **float weight(uint8_t element)** returns the weight of the element.
+The error < 0.3%, table uses "weight compression"/
+- **float weight(char \* formula)** returns the weight of a molecule e.g. "H2O".
+Returns 0 if it cannot parse the formula given.
+Cannot parse complex formulas with brackets () in it. 
 - **uint8_t find(char \* abbreviation)** returns the element number.
 - **char \* name(uint8_t element)** returns the abbreviation of element.

@ -45,6 +56,20 @@ Table uses compressed weight to save RAM
 - **float weightFactor()** returns weightFactor.


+## weight
+
+The **weight(formula)** function is meant to calculate the weight of a molecule.
+It does not care about the order of the atoms. 
+So "C6H6" is equal to "H6C6" or even "CCCCCCHHHHHH" or "C3H3C3H3".
+Elements are defined as 1 or two characters long.
+The first must be uppercase, the second must be lowercase.
+If no number is provided the count of 1 is assumed.
+
+The function returns a float, so to get the integer weight, one should use **round()**.
+
+The weight parsing does not support brackets () in the formula so "H2(SO4)2" fails.
+
+
 ## Operation

 See examples
@ -59,24 +84,30 @@ See examples

 #### should

+- extend unit tests
+- extend formula parser with () support.
+- extend formula parser with error codes?
+
+
+#### could
+
 - state table
  - liquid, gas, solid, unknown  (2 bits per element) = ~30 bytes
 - (short) table of English names
  - which ones ?
- move code to .cpp file
- parameters element should be less than _size
+- function **float massPercentage("H2O", "H")**  ~10%
+- function **float atomicPercentage("H2O", "H")**  ~33%
+- performance **find()** ?
+- case (in)sensitive **find()**

-#### could
-
- extend unit tests
- function weight("H2O") => 18
-  - easier to parse with separator:  weight("C6 H6 O6 ")

 #### wont (unless)

+- parameters element should be less than \_size
+  - user responsibility
 - more information?
- Electron bands K L M etc?
  - database needed
+- Electron bands K L M etc?
 - temperatures,
  - melt
  - evaporate
--- a/libraries/AtomicWeight/elements_float.h
+++ b/libraries/AtomicWeight/elements_float.h
@ -3,8 +3,7 @@
 //    FILE: elements_float.h
 //  AUTHOR: Rob Tillaart
 //    DATE: 2022-03-09
-// VERSION: 0.1.0
-// PURPOSE: list of weights
+// PURPOSE: list of weights (float)
 //     URL: https://github.com/RobTillaart/AtomicWeight


--- a/libraries/AtomicWeight/examples/atomic_weight_find/atomic_weight_find.ino
+++ b/libraries/AtomicWeight/examples/atomic_weight_find/atomic_weight_find.ino
@ -3,11 +3,13 @@
 // PURPOSE: demo
 //     URL: https://github.com/RobTillaart/AtomicWeight

+
 #include "Arduino.h"
 #include "AtomicWeight.h"

 PTOE ptoe;

+
 void setup()
 {
  Serial.begin(115200);
@ -19,15 +21,18 @@ void setup()

  n = ptoe.find("Au");
  Serial.println(ptoe.protons(n));
-  
+
  n = ptoe.find("H");
  Serial.println(ptoe.protons(n));
-  
+
  Serial.println("\ndone...");
 }

+
 void loop()
 {
 }

-// -- END OF FILE --
+
+//  -- END OF FILE --
+
--- a/libraries/AtomicWeight/examples/atomic_weight_formula/atomic_weight_formula.ino
+++ b/libraries/AtomicWeight/examples/atomic_weight_formula/atomic_weight_formula.ino
@ -0,0 +1,58 @@
+//    FILE: atomic_weight_formula.ino
+//  AUTHOR: Rob Tillaart
+// PURPOSE: demo
+//     URL: https://github.com/RobTillaart/AtomicWeight
+
+#include "Arduino.h"
+#include "AtomicWeight.h"
+
+
+PTOE ptoe;
+
+char formula1[24] = "C6H6O6";
+char formula2[24] = "H2SO4";
+char formula3[24] = "HHSOOOO";
+
+void setup()
+{
+  Serial.begin(115200);
+  while (!Serial);
+  Serial.println(__FILE__);
+  Serial.print("ATOMIC_WEIGHT_LIB_VERSION: ");
+  Serial.println(ATOMIC_WEIGHT_LIB_VERSION);
+
+  Serial.print("C");
+  Serial.print(" \t");
+  Serial.println(ptoe.weight("C"));
+
+  Serial.print("C6");
+  Serial.print(" \t");
+  Serial.println(ptoe.weight("C6"));
+
+  Serial.print("He6");
+  Serial.print(" \t");
+  Serial.println(ptoe.weight("He6"));
+
+  Serial.print("O6");
+  Serial.print(" \t");
+  Serial.println(ptoe.weight("O6"));
+
+  Serial.print(formula1);
+  Serial.print(" \t");
+  Serial.println(ptoe.weight(formula1));
+
+  Serial.print(formula2);
+  Serial.print(" \t");
+  Serial.println(ptoe.weight(formula2));
+
+  Serial.print(formula3);
+  Serial.print(" \t");
+  Serial.println(ptoe.weight(formula3));
+}
+
+void loop()
+{
+}
+
+
+// -- END OF FILE --
--- a/libraries/AtomicWeight/examples/atomic_weight_test/atomic_weight_test.ino
+++ b/libraries/AtomicWeight/examples/atomic_weight_test/atomic_weight_test.ino
@ -3,10 +3,10 @@
 // PURPOSE: demo
 //     URL: https://github.com/RobTillaart/AtomicWeight

+
 #include "Arduino.h"
 #include "AtomicWeight.h"

-uint32_t start, stop;

 PTOE ptoe;

@ -23,9 +23,9 @@ void setup()
  }
 }

+
 void loop()
 {
-  
 }


@ -45,4 +45,5 @@ void printElem(uint8_t i)
 }


-// -- END OF FILE --
+//  -- END OF FILE --
+
--- a/libraries/AtomicWeight/examples/generate_uint16_table/elements_float.h
+++ b/libraries/AtomicWeight/examples/generate_uint16_table/elements_float.h
@ -3,22 +3,22 @@
 //    FILE: elements_float.h
 //  AUTHOR: Rob Tillaart
 //    DATE: 2022-03-09
-// VERSION: 0.1.0
-// PURPOSE: list of weights
+// PURPOSE: list of weights (float)
 //     URL: https://github.com/RobTillaart/AtomicWeight


 /////////////////////////////////////////////////////////////////////////
 //
-//
+//  float periodic table
 //
 struct element
 {
  char  name[3];
  float weight;
 }
-elements[118] =
+elements[119] =
 {
+  {"n",  1.00794},      //  neutronium
  {"H" , 1.00794},
  {"He", 4.002602},
  {"Li", 9.80665},
--- a/libraries/AtomicWeight/examples/generate_uint16_table/generate_uint16_table.ino
+++ b/libraries/AtomicWeight/examples/generate_uint16_table/generate_uint16_table.ino
@ -2,7 +2,7 @@
 //  AUTHOR: Rob Tillaart
 //     URL: https://github.com/RobTillaart/AtomicWeight
 // PURPOSE: generate the 16 bit table for the AtomicWeight library
-//          instead of a float per element it uses an uint16_t 
+//          instead of a float per element it uses an uint16_t
 //          and a weight factor. The error is less than 0.3%.


@ -16,12 +16,7 @@ void setup()
  while (!Serial);
  Serial.println(__FILE__);

-  /////////////////////////////////////////////////////////
-  //
-  // generate 16 bit table
-  //
-
-  // HEADER
+  //  HEADER
  Serial.println();
  Serial.println();
  Serial.println("/////////////////////////////////////////");
@ -31,15 +26,14 @@ void setup()
  Serial.println("//");
  Serial.println("struct element");
  Serial.println("{");
-  Serial.println("  // uint8_t  nr;");
  Serial.println("  char     name[3];");
  Serial.println("  uint16_t weight;");
  Serial.println("}");
-  Serial.println("elements[118] =");
+  Serial.println("elements[119] =");

-  // ELEMENTS
+  //  ELEMENTS
  Serial.println("{");
-  for (int i = 0; i < 118; i++)
+  for (int i = 0; i < 119; i++)
  {
    Serial.print("  {\"");
    Serial.print(elements[i].name);
@ -52,8 +46,11 @@ void setup()
  Serial.println();
 }

+
 void loop()
 {
 }

-// -- END OF FILE --
+
+//  -- END OF FILE --
+
--- a/libraries/AtomicWeight/library.json
+++ b/libraries/AtomicWeight/library.json
@ -15,7 +15,7 @@
    "type": "git",
    "url": "https://github.com/RobTillaart/AtomicWeight.git"
  },
-  "version": "0.1.0",
+  "version": "0.1.1",
  "license": "MIT",
  "frameworks": "arduino",
  "platforms": "*",
--- a/libraries/AtomicWeight/library.properties
+++ b/libraries/AtomicWeight/library.properties
@ -1,5 +1,5 @@
 name=AtomicWeight
-version=0.1.0
+version=0.1.1
 author=Rob Tillaart <rob.tillaart@gmail.com>
 maintainer=Rob Tillaart <rob.tillaart@gmail.com>
 sentence=Arduino library for AtomicWeight