"
}
else {
temp += " + "
}
}
for (i=1;i<=this.numprod;i++) {
if (Coef == "initial") {
if (this.pcoefi[i] != 1) {
temp += this.pcoefi[i]
}
}
else if (Coef == "final") {
if (this.pcoeff[i] != 1) {
temp += this.pcoeff[i]
}
}
temp += this.prod[i].formula
if (i != this.numprod) {
temp += " + "
}
}
return temp
}
function fmatEqn(Coef) {
// Coef = "none", "initial", "final" coefficients
var i = 0
var j = 0
var temp = ""
for (i=1;i<=this.numreac;i++) {
if (Coef == "initial") {
if (this.rcoefi[i] != 1) {
temp += this.rcoefi[i]
}
}
else if (Coef == "final") {
if (this.rcoeff[i] != 1) {
temp += this.rcoeff[i]
}
}
for (j=1;j<=this.reac[i].elem[0];j++) {
temp += this.reac[i].elem[j]
if (this.reac[i].numel[j] != 1) {
temp += "" + this.reac[i].numel[j] + ""
}
}
if (this.reac[i].charge != 0) {
temp += ""+this.reac[i].charge+""
}
if (i == this.numreac) {
temp += " --> "
}
else {
temp += " + "
}
}
for (i=1;i<=this.numprod;i++) {
if (Coef == "initial") {
if (this.pcoefi[i] != 1) {
temp += this.pcoefi[i]
}
}
else if (Coef == "final") {
if (this.pcoeff[i] != 1) {
temp += this.pcoeff[i]
}
}
for (j=1;j<=this.prod[i].elem[0];j++) {
temp += this.prod[i].elem[j]
if (this.prod[i].numel[j] != 1) {
temp += "" + this.prod[i].numel[j] + ""
}
}
if (this.prod[i].charge != 0) {
temp += ""+this.prod[i].charge+""
}
if (i != this.numprod) {
temp += " + "
}
}
temp += ""
return temp
}
function fmatEqn2(Coef) {
var i = 0
var temp = ""
var temp2 = ""
var asType = 0
for (i=1;i<=this.numreac;i++) {
if (Coef == "initial") {
if (this.rcoefi[i] != 1) {
temp += this.rcoefi[i]
}
}
else if (Coef == "final") {
if (this.rcoeff[i] != 1) {
temp += this.rcoeff[i]
}
}
formula2 = this.reac[i].formula
Pos = 0
while (Pos <= (formula2.length - 1)) {
asType = typeChar(formula2.charAt(Pos))
if ((asType == 4)||(asType == 7)) {
temp+= ""+formula2.charAt(Pos)
Pos += 1
temp2 = formula2.charAt(Pos)
temp += Math.abs(evalNum(temp2)) + ""
}
else if (asType == 3) {
temp2 = formula2.charAt(Pos)
temp += "" + evalNum(temp2) + ""
}
else {
temp += formula2.charAt(Pos)
}
Pos += 1
}
if (i == this.numreac) {
temp += " --> "
}
else {
temp += " + "
}
}
for (i=1;i<=this.numprod;i++) {
if (Coef == "initial") {
if (this.pcoefi[i] != 1) {
temp += this.pcoefi[i]
}
}
else if (Coef == "final") {
if (this.pcoeff[i] != 1) {
temp += this.pcoeff[i]
}
}
formula2 = this.prod[i].formula
Pos = 0
while (Pos <= (formula2.length - 1)) {
asType = typeChar(formula2.charAt(Pos))
if ((asType == 4)||(asType == 7)) {
temp+= ""+formula2.charAt(Pos)
Pos += 1
temp2 = formula2.charAt(Pos)
temp += Math.abs(evalNum(temp2)) + ""
}
else if (asType == 3) {
temp2 = formula2.charAt(Pos)
temp += "" + evalNum(temp2) + ""
}
else {
temp += formula2.charAt(Pos)
}
Pos += 1
}
if (i != this.numprod) {
temp += " + "
}
}
temp += ""
return temp
}
function getRxeqwt() {
var i = 0
for (i=1;i<=this.numreac;i++) {
if (this.reac[i].molwt==0) {
this.reac[i].getMolwt()
}
if (this.rcoeff[i]!=0) {
this.rxeqwt[i]=this.reac[i].molwt*this.rcoeff[i]
}
else if (this.rcoefi[i]!=0) {
this.rxeqwt[i]=this.reac[i].molwt*this.rcoefi[i]
}
}
for (i=1;i<=this.numprod;i++) {
if (this.prod[i].molwt==0) {
this.prod[i].getMolwt()
}
if (this.pcoeff[i]!=0) {
this.rxeqwt[i+this.numreac]= -this.prod[i].molwt*this.pcoeff[i]
}
else if (this.pcoefi[i]!=0) {
this.rxeqwt[i+this.numreac]=this.prod[i].molwt*this.pcoefi[i]
}
}
}
function getRxnamt() {
var i = 0
for (i=1;i<=this.numreac;i++) {
this.rxnamt[i]=this.reac[i].gamt/this.rxeqwt[i]
}
for (i=1;i<=this.numprod;i++) {
this.rxnamt[i+this.numreac]=this.prod[i].gamt/this.rxeqwt[i+this.numreac]
}
}
function getRxnlim() {
var min = 1.0e6
for (var i=1;i <= this.numreac;i++) {
if (this.rxnamt[i] < min) {
min = this.rxnamt[i]
}
}
this.rxnamt[0] = min
for (i=1;i<=this.numreac;i++) {
this.reac[i].gamt -= min*this.rxeqwt[i]
}
for (i=1;i<=this.numprod;i++) {
this.prod[i].gamt += min*this.rxeqwt[i + this.numreac]
}
}
function wrfMat() {
var temp = "\r"
for (var i=1;i<=this.numtotl;i++) {
for (var j=1;j<=this.numtotl;j++) {
temp += fMatrix[i][j] + " "
}
temp += "\r"
}
return temp
}
function parsEqn(){
// Uses Global variables equat2 and EPos
var flag = "R"
var currnum = 1
var numreac = 1
var numprod = 0
var asType = 0
var q = 0
equat2 = this.equation + " "
EPos = 0
while (EPos <= (equat2.length-1)) {
asType = typeChar(equat2.charAt(EPos))
if ((asType == 1)||(asType == 5)||((asType ==2)
&& (equat2.charAt(EPos) == "e"))) {
q = equat2.indexOf(" ",EPos)
if (q > EPos) {
if (flag == "R") {
this.reac[numreac] =
new substance(" ",equat2.substring(EPos,q),0,0,0,0,0)
this.rcoefi[numreac] = currnum
this.rcoeff[numreac] = 0
currnum = 1
EPos = q
}
else if (flag == "P") {
this.prod[numprod] =
new substance(" ",equat2.substring(EPos,q),0,0,0,0,0)
this.pcoefi[numprod] = currnum
this.pcoeff[numprod] = 0
currnum = 1
EPos = q
}
else {
}
}
}
else if (asType == 3) {
Temp = equat2.charAt(EPos)
currnum = evalEnum(Temp)
}
else if (asType == 10) {
}
else if (EPos == 0) {
alert("Error in Formula at Character " + equat2.charAt(EPos))
}
else if (asType == 4) {
if (flag == "R") {
numreac += 1
}
else if (flag == "P") {
numprod += 1
}
else {
}
}
else if (asType == 7) {
}
else if ((asType == 8) || (asType == 9)) {
flag = "P"
numprod = 1
}
else {
}
EPos += 1
}
this.numreac = numreac
this.numprod = numprod
this.numtotl = numreac + numprod
}
function getElem() {
var i = 0
var j = 0
var k = 0
var flag = false
var elemlist = new Array()
// Parse formulas of all reactants and products
for (i = 1; i <= this.numreac; i++) {
this.reac[i].parsForm()
}
for (i = 1; i <= this.numprod; i++) {
this.prod[i].parsForm()
}
// List all elements in reactants
elemlist[0] = " "
for (i = 1; i <= this.numreac; i++) {
for (j = 1; j <= this.reac[i].elem[0]; j++) {
k = 1
flag = false
while ((k <= elemlist.length) && (flag == false)) {
if (this.reac[i].elem[j] == elemlist[k-1]) {
flag = true
}
k += 1
}
if (flag == false) {
k = elemlist.length + 1
elemlist[k-1] = this.reac[i].elem[j]
}
if (this.reac[i].charge != 0) {
this.charged = true
}
}
}
this.elemlist = elemlist
}
function normCol(j,n) {
// Uses Global variable fMatrix
var s = 0
var s1 = 0
var sr = 0
var i = 0
for (i = 1; i <= n; i++) {
s1 += fMatrix[i][j] * fMatrix[i][j]
}
sr = Math.sqrt(s1)
if (s1 < 1e-7) {
for (i = 1; i <= n; i++) {
fMatrix[i][j] = 0
}
s1 = 0
}
else {
for (i = 1; i <= n; i++) {
fMatrix[i][j] /= sr
}
}
s = s1
return s
}
function proJect(j,k,n) {
// Uses Global variable fMatrix
var t = 0
var i = 0
for (i = 1; i <= n; i++) {
t += fMatrix[i][j] * fMatrix[i][k]
}
for (i = 1; i <= n; i++) {
fMatrix[i][k] -= t * fMatrix[i][j]
}
}
function findMax(list) {
var max = 0
for (var i = 1;i < list.length; i++) {
if (list[i] > max) {
max = list[i]
}
}
return max
}
function factor(r,res) {
var q = 0
var flag = false
var rlist = new Array()
var slist = new Array()
var imax = 1
rlist[imax] = r
while (flag == false) {
slist[imax] = rlist[imax] - Math.floor(rlist[imax])
if (slist[imax] > 0.5) {
slist[imax] = 1 - slist[imax]
}
if (slist[imax] < res) {
flag = true
}
else {
imax += 1
rlist[imax] = 1/slist[imax - 1]
}
}
q = 1
if (imax > 1) {
for (i = 2; i <= imax; i++) {
q *= rlist[i]
}
}
// p = rlist[1] * q
// p = Math.round(p)
q = Math.round(q)
// return p
return q
}
function balEqn() {
// Uses Global variable fMatrix
// Local variables
var n = this.numtotl
var m = this.elemlist.length - 1
var mprime = m
var r = 0
var s = 0
var i = 0
var j = 0
var k = 0
var flag = false
var Coeff = new Array()
var absCoeff = new Array()
var maxCoeff = 0
// n is total number of species (reactants and products)
// m is number of constituents (elements, groups, or the net
// charge of a species)
// If any species are charged, add to value of m
if (this.charged) {m += 1}
// Set up matrix
for (i = 1; i <= n; i++) {
fMatrix[i] = new Array()
for (j = 1; j <= n + m; j++) {
fMatrix[i][j] = 0
}
}
// Add number of each element in each species to fMatrix
for (i = 1; i <= this.numreac; i++) {
for (j = 1; j <= this.reac[i].elem[0]; j++) {
k = 1
flag = false
while ((k <= this.elemlist.length) && (flag == false)) {
if (this.reac[i].elem[j] == this.elemlist[k-1]) {
flag = true
fMatrix[i][k-1] = this.reac[i].numel[j]
}
k += 1
}
if (flag == false) {
k = this.elemlist.length + 1
this.elemlist[k-1] = this.reac[i].elem[j]
fMatrix[i][k-1] = this.reac[i].numel[j]
}
}
}
for (i = 1; i <= this.numprod; i++) {
for (j = 1; j <= this.prod[i].elem[0]; j++) {
k = 1
flag = false
while ((k <= this.elemlist.length) && (flag == false)) {
if (this.prod[i].elem[j] == this.elemlist[k-1]) {
flag = true
fMatrix[i + this.numreac][k-1] = this.prod[i].numel[j]
}
k += 1
}
if (flag == false) {
k = this.elemlist.length + 1
this.elemlist[k-1] = this.prod[i].elem[j]
fMatrix[i + this.numreac][k-1] = this.prod[i].numel[j]
}
}
}
// Add charges (if any)
if (this.charged) {
for (i = 1; i <= this.numreac; i++) {
fMatrix[i][m] = this.reac[i].charge
}
for (i = 1; i <= this.numprod; i++) {
fMatrix[i + this.numreac][m] = this.prod[i].charge
}
}
// Augment fMatrix of n rows and m columns to an n x n matrix
for (i = 1; i <= n; i++) {
for (j = 1; j <= n; j++) {
if (i == j) {fMatrix[i][m + j] = 1}
else {fMatrix[i][m + j] = 0}
}
}
//Gram-Schmidt routine
mprime = m
s = normCol(1,n)
k = 2
while (k <= n) {
for (j = 1; j <= k - 1; j++) {
proJect(j,k,n)
}
s = normCol(k,n)
if (s < 1e-7) {
for (j = k; j <= n + mprime - 1; j++) {
for (i = 1; i <= n; i++) {
fMatrix[i][j] = fMatrix[i][j+1]
}
}
j = n + mprime
for (i = 1; i <= n; i++) {
fMatrix[i][j] = 0
}
if (k <= mprime) {
mprime -= 1
}
}
else {
k += 1
}
}
r = n - mprime
if (r != 1) {
alert("Not a valid equation: cannot be balanced or no unique solution!")
trouble = true
}
if (!trouble) {
// Convert Coefficients to Integers
// The reaction vector is in column mprime+1 of fMatrix
var col = mprime + 1
for (j = 1; j <= n; j++) {
Coeff[j] = fMatrix[j][col]
absCoeff[j] = Math.abs(Coeff[j])
}
maxCoeff = findMax(absCoeff)
for (j = 1; j <= n; j++) {
Coeff[j] /= maxCoeff
}
for (j = 1; j <= n; j++) {
fac = factor(Math.abs(Coeff[j]), 0.1)
for (i = 1; i <= n; i++) {
Coeff[i] *= fac
}
}
for (i = 1; i <= this.numreac; i++) {
this.rcoeff[i] = Math.round(Coeff[i])
}
for (i = 1; i <= this.numprod; i++) {
this.pcoeff[i] = Math.round(Coeff[i + this.numreac])
}
}
}
// DEFINE OBJECTS
function substance(name,formula,charge,molwt,shape,gamt,chemamt) {
// To define: enter name (or "") and formula; enter 0 for parameters
// which can be calculated by methods (charge, molwt,
// shape,chemamt);mass in grams may be entered for gamt
// or gamt may be set to 0 and calculated in script)
this.name = name
this.formula = formula
this.charge = charge
this.molwt = molwt
this.shape = shape
this.gamt = gamt
this.chemamt = chemamt
this.elem = new Array()
this.numel = new Array()
this.parsForm = parsForm
this.getMolwt = getMolwt
this.getShape = getShape
this.binName = binName
this.wrFormula = wrFormula
this.fmatForm = fmatForm
}
function reaction(equation,typereac,numreac,numprod,numtotl,charged) {
// To define: enter equation; typereac may be entered or set to 0;
// enter 0 for other parameters (which can be
// calculated by the objects methods) except charged,
// which should be set to false.
this.equation = equation
this.typereac = typereac
this.numreac = numreac
this.numprod = numprod
this.numtotl = numtotl
this.charged = charged
this.reac = new Array()
this.rcoeff = new Array()
this.rcoefi = new Array()
this.prod = new Array()
this.pcoeff = new Array()
this.pcoefi = new Array()
this.elemlist = new Array()
this.rxeqwt = new Array()
this.rxnamt = new Array()
this.parsEqn = parsEqn
this.getElem = getElem
this.balEqn = balEqn
this.wrEqn = wrEqn
this.fmatEqn = fmatEqn
this.fmatEqn2 = fmatEqn2
this.getRxeqwt = getRxeqwt
this.getRxnamt = getRxnamt
this.getRxnlim = getRxnlim
this.wrfMat = wrfMat
}
// STOP HIDING FROM OTHER BROWSERS -->