int main(int argc, char **argv)
{
AjPFile infile = NULL;
AjPFile outfile = NULL;
AjPStr line;
AjPGraph graphLB = NULL;
AjPGraphdata xygraph = NULL;
AjPGraphdata xygraph2 = NULL;
AjBool doplot;
ajint N=0;
float *xdata = NULL;
float *ydata = NULL;
float *V = NULL;
float *S = NULL;
float a;
float b;
float upperXlimit;
float upperYlimit;
float A;
float B;
float C;
float D;
float xmin;
float xmax;
float ymin;
float ymax;
float xmin2;
float xmax2;
float ymin2;
float ymax2;
float Vmax;
float Km;
float cutx;
float cuty;
float amin = 0.;
float amax = 0.;
float bmin = 0.;
float bmax = 0.;
embInit("findkm", argc, argv);
infile = ajAcdGetInfile("infile");
outfile = ajAcdGetOutfile ("outfile");
doplot = ajAcdGetBoolean("plot");
graphLB = ajAcdGetGraphxy("graphLB");
line = ajStrNew();
/* Determine N by reading infile */
while(ajReadlineTrim(infile, &line))
if(ajStrGetLen(line) >0)
N++;
/* only allocate memory to the arrays */
AJCNEW(xdata, N);
AJCNEW(ydata, N);
AJCNEW(S, N);
AJCNEW(V, N);
ajFileSeek(infile, 0L, 0);
N=0;
while(ajReadlineTrim(infile, &line))
{
if(ajStrGetLen(line) > 0)
{
sscanf(ajStrGetPtr(line),"%f %f",&S[N],&V[N]);
if(S[N] > 0.0 && V[N] > 0.0)
{
xdata[N] = S[N];
ydata[N] = S[N]/V[N];
N++;
}
}
}
/* find the max and min values for the graph parameters*/
xmin = (float)0.5*findkm_findmin(xdata, N);
xmax = (float)1.5*findkm_findmax(xdata, N);
ymin = (float)0.5*findkm_findmin(ydata, N);
ymax = (float)1.5*findkm_findmax(ydata, N);
xmin2 = (float)0.5*findkm_findmin(S, N);
xmax2 = (float)1.5*findkm_findmax(S, N);
ymin2 = (float)0.5*findkm_findmin(V, N);
ymax2 = (float)1.5*findkm_findmax(V, N);
/*
** In case the casted ints turn out to be same number on the axis,
** make the max number larger than the min so graph can be seen.
*/
if((ajint)xmax == (ajint)xmin)
++xmax;
if((ajint)ymax == (ajint)ymin)
++ymax;
if((ajint)xmax2 == (ajint)xmin2)
++xmax2;
if((ajint)ymax2 == (ajint)ymin2)
++ymax2;
/*
** Gaussian Elimination for Best-fit curve plotting and
** calculating Km and Vmax
*/
A = findkm_summation(xdata, N);
B = findkm_summation(ydata, N);
C = findkm_multisum(xdata, ydata, N);
D = findkm_multisum(xdata, xdata, N);
/*
** To find the best fit line, Least Squares Fit: y =ax +b;
** Two Simultaneous equations, REARRANGE FOR b
**
** findkm_summation(ydata, N) - findkm_summation(xdata,N)*a - N*b =0;
** b = (findkm_summation(ydata,N) - findkm_summation(xdata,N)*a) / N;
** b = (B - A*a)/ N;
**
** C - D*a - A*((B - A*a)/ N) =0;
** C - D*a - A*B/N + A*A*a/N =0;
** C - A*B/N = D*a - A*A*a/N;
*/
/* REARRANGE FOR a */
a = (N*C - A*B)/ (N*D - A*A);
b = (B - A*a)/ N;
/*
** Equation of Line - Lineweaver burk eqn
** 1/V = (Km/Vmax)*(1/S) + 1/Vmax;
*/
Vmax = 1/a;
Km = b/a;
cutx = -1/Km;
cuty = Km/Vmax;
/* set limits for last point on graph */
upperXlimit = findkm_findmax(xdata,N)+3;
upperYlimit = (upperXlimit)*a + b;
ajFmtPrintF(outfile, "---Hanes Woolf Plot Calculations---\n");
ajFmtPrintF(outfile, "Slope of best fit line is a = %.2f\n", a);
ajFmtPrintF(outfile,"Coefficient in Eqn of line y = ma +b is b "
"= %.2f\n", b);
ajFmtPrintF(outfile, "Where line cuts x axis = (%.2f, 0)\n", cutx);
ajFmtPrintF(outfile, "Where line cuts y axis = (0, %.2f)\n", cuty);
ajFmtPrintF(outfile, "Limit-point of graph for plot = (%.2f, %.2f)\n\n",
upperXlimit, upperYlimit);
ajFmtPrintF(outfile, "Vmax = %.2f, Km = %f\n",Vmax, Km);
/* draw graphs */
if(doplot)
{
xygraph = ajGraphdataNewI(N);
ajGraphdataAddXY(xygraph, S, V);
ajGraphDataAdd(graphLB, xygraph);
ajGraphdataSetTitleC(xygraph, "Michaelis Menten Plot");
ajGraphdataSetXlabelC(xygraph, "[S]");
ajGraphdataSetYlabelC(xygraph, "V");
ajGraphxySetXstartF(graphLB, 0.0);
ajGraphxySetXendF(graphLB, xmax2);
ajGraphxySetYstartF(graphLB, 0.0);
ajGraphxySetYendF(graphLB, ymax2);
ajGraphxySetXrangeII(graphLB, (ajint)0.0, (ajint)xmax2);
ajGraphxySetYrangeII(graphLB, (ajint)0.0, (ajint)ymax2);
ajGraphdataAddposLine(xygraph, 0.0, 0.0, S[0], V[0], (ajint)BLACK);
ajGraphxyShowPointsCircle(graphLB, ajTrue);
ajGraphdataSetMinmax(xygraph,0.0,xmax2,0.0,ymax2);
ajGraphicsCalcRange(S,N,&amin,&amax);
ajGraphicsCalcRange(V,N,&bmin,&bmax);
ajGraphdataSetTruescale(xygraph,amin,amax,bmin,bmax);
ajGraphdataSetTypeC(xygraph,"2D Plot Float");
xygraph2 = ajGraphdataNewI(N);
ajGraphdataAddXY(xygraph2, xdata, ydata);
ajGraphDataAdd(graphLB, xygraph2);
ajGraphdataSetTitleC(xygraph2, "Hanes Woolf Plot");
ajGraphdataSetXlabelC(xygraph2, "[S]");
ajGraphdataSetYlabelC(xygraph2, "[S]/V");
ajGraphxySetXstartF(graphLB, cutx);
ajGraphxySetXendF(graphLB, upperXlimit);
ajGraphxySetYstartF(graphLB, 0.0);
ajGraphxySetYendF(graphLB, upperYlimit);
ajGraphxySetXrangeII(graphLB, (ajint)cutx, (ajint)upperXlimit);
ajGraphxySetYrangeII(graphLB, (ajint)0.0, (ajint)upperYlimit);
ajGraphxyShowPointsCircle(graphLB, ajTrue);
ajGraphdataSetMinmax(xygraph2, cutx,upperXlimit,0.0,upperYlimit);
ajGraphicsCalcRange(xdata,N,&amin,&amax);
ajGraphicsCalcRange(ydata,N,&bmin,&bmax);
ajGraphdataSetTruescale(xygraph2,amin,amax,bmin,bmax);
ajGraphdataSetTypeC(xygraph2,"2D Plot");
ajGraphSetTitleC(graphLB,"FindKm");
ajGraphxySetflagOverlay(graphLB,ajFalse);
ajGraphxyDisplay(graphLB, ajTrue);
}
AJFREE(xdata);
AJFREE(ydata);
AJFREE(S);
AJFREE(V);
ajFileClose(&infile);
ajFileClose(&outfile);
ajGraphxyDel(&graphLB);
ajStrDel(&line);
embExit();
return 0;
}
int main(int argc, char **argv)
{
AjPGraphdata graphdata;
ajint i;
AjPGraph mult;
AjBool overlap;
embInit("testplot", argc, argv);
mult = ajAcdGetGraphxy("graph");
ipoints = ajAcdGetInt("points");
overlap = ajAcdGetBoolean("overlap");
ajUser("Plotting sin, cos and tan for %d degrees",ipoints);
/* Create multiple graph store for a set of graphs */
/* This is used for drawing several graphs in one window */
/* create a new graph */
graphdata = ajGraphdataNewI(ipoints);
/* add graph to list in a multiple graph */
ajGraphDataAdd(mult,graphdata);
/* set overlap based on bool*/
ajGraphxySetflagOverlay(mult, overlap);
/* create the point values for this graph */
for(i=0;i<ipoints; i++)
{
graphdata->x[i] = (float)i;
graphdata->y[i] = sin(ajCvtDegToRad(i));
}
/* embGraphSetData(graphdata,&array[0][0]);*/
ajGraphdataSetYlabelC(graphdata,"SINE(degrees)");
ajGraphdataSetXlabelC(graphdata,"degrees");
ajGraphdataSetTitleC(graphdata,"hello");
ajGraphdataSetColour(graphdata,GREEN);
if(!overlap)
{
ajGraphdataAddposRect(graphdata,70.0,0.55,80.0,0.45,GREEN,1);
ajGraphdataAddposTextC(graphdata,82.0,0.5,GREEN,"Sine");
}
graphdata = ajGraphdataNewI(ipoints);
ajGraphDataAdd(mult,graphdata);
for(i=0;i<ipoints; i++)
{
graphdata->x[i] = (float)i;
graphdata->y[i] = cos(ajCvtDegToRad((float)i));
}
ajGraphdataSetXlabelC(graphdata,"degrees");
ajGraphdataSetYlabelC(graphdata,"COS(degrees)");
ajGraphdataSetTitleC(graphdata,"hello");
ajGraphdataSetColour(graphdata,RED);
if(!overlap)
{
ajGraphdataAddposLine(graphdata,5.0,0.1,15.0,0.1,RED);
ajGraphdataAddposTextC(graphdata,17.0,0.1,RED,"Cosine");
}
/* now set larger axis than needed */
ajGraphdataSetMinmax(graphdata,0.0,(float)ipoints,-0.5,1.5);
graphdata = ajGraphdataNewI(ipoints);
ajGraphdataSetLinetype(graphdata, 3);
ajGraphDataAdd(mult,graphdata);
for(i=0;i<ipoints; i++)
{
graphdata->x[i] = (float)i;
graphdata->y[i] = (tan(ajCvtDegToRad(i))*0.2);
}
ajGraphdataSetXlabelC(graphdata,"degrees");
ajGraphdataSetYlabelC(graphdata,"TAN(degrees)");
ajGraphdataSetTitleC(graphdata,"hello");
ajGraphdataSetLinetype(graphdata, 2);
ajGraphdataSetColour(graphdata,BLUE);
if(!overlap)
{
ajGraphdataAddposRect(graphdata,5.0,9.0,15.0,8.5,BLUE,0);
ajGraphdataAddposTextC(graphdata,17.0,8.75,BLUE,"Tangent");
}
ajGraphSetYlabelC(mult,"sin,cos,tan");
ajGraphSetXlabelC(mult,"degrees");
ajGraphSetTitleC(mult,"Trig functions");
ajGraphxySetYstartF(mult,0.0);
ajGraphxySetYendF(mult,2.0);
if(overlap)
{
ajGraphAddRect(mult,5.0,9.0,15.0,8.5,BLUE,0);
ajGraphAddRect(mult,5.0,8.0,15.0,7.5,GREEN,1);
ajGraphAddLine(mult,5.0,6.75,15.0,6.75,RED);
ajGraphAddTextC(mult,17.0,8.75,BLUE,"Tangent");
ajGraphAddTextC(mult,17.0,7.75,GREEN,"Sine");
ajGraphAddTextC(mult,17.0,6.75,RED,"Cosine");
}
ajGraphxyDisplay(mult,AJTRUE);
ajGraphxyDel(&mult);
embExit();
return 0;
}