#! /bin/sh # This is a shell archive. Remove anything before this line, then unpack # it by saving it into a file and typing "sh file". To overwrite existing # files, type "sh file -c". You can also feed this as standard input via # unshar, or by typing "sh './Doc/Output.doc' <<'END_OF_FILE' X DESCRIPTION OF OUTPUT X X J. A. Rupley, Tucson, Arizona X X X RESULTS X At various stages of the fitting, determined by the control values prt_cycle and quad_test and by command line options, the parameter and data arrays and other results are displayed on the crt terminal and stored on disk. X X This output is explained here. The description is for LDHFIT, but it holds, except for some special values given at the end of the data display, for any function fit by use of the simplex fitting routines. X X(1) SIMPLEX: for each vertex of the simplex, the least squares function value (the weighted sum of squares of the residuals) is displayed, then one or more lines of values (four values per line), giving in order the current values of the parameters. The number of vertices is one greater than the number of free parameters. Fixed parameters show the same value for all vertices. X NOTE: for some (most?) displays, such as the above, the count of vertices or parameters starts with ordinal 0. X X(2) CENTROID OF THE SIMPLEX: the least squares function value is given, then the current values of the parameters. The centroid is the average of the vertices of the simplex and is the preferred set of estimates of the best-fit parameter values. These estimates are used in calculation of values of the dependent variable, Ycalculated(i), for each data point, and in various calculations special for the LDHFIT model. X X(3) EXIT TESTING: immediately following the centroid listing, one line gives the mean of the least squares function values, the root mean square deviation of the function values from the mean, and the test value = rms deviation/mean. When the test value is less than the control value exit_test, generally set at 0.00000001, fitting is complete. X X(4) RMS ERROR: the root mean square weighted error of the fit is the square root of the quantity: the least squares function value at the centroid divided by the number of data points less the number of free parameters ( RMS ERROR = SQRT(CENTROID SSQ/(# DATA - # FREE PARAMETERS). The rms error is useful as a test for the quality of the fit (i.e., of the deviations between observed and calculated values of the dependent variable). The rms error should be no greater than the expected uncertainty in the data. If it is greater than expectation, the fit may be unsatisfactory. The rms error can also be used as a test for flyers among the data points. A deviation of 3 x rms error between the observed and calculated values is sufficient to suggest dropping a data point from the fitting. X X(5) DATA AND CALCULATED VALUES: for each data point are listed in order the values of: Yobserved(i), which for LDHFIT is the initial reaction rate measured and entered into the program as data; Ycalculated(i) = Ymodel(i), which is the initial reaction rate calculated with the model equation and the best-fit parameter values of the centroid; Yobserved(i) X- Ycalculated(i), which is the deviation between observation and calculation; the statistical weight of the data point, here set generally at unity; and the values for the data point of the independent variables, which for LDHFIT are in order the concentrations of NADH, pyruvate, and lactate (a, b, and p). The format of this output is given in the function "fdatprint()". X X(6) OTHER VALUES CALCULATED FROM THE BEST-FIT PARAMETERS: following the display of the data, various other values are displayed, as specified in the function "fpointprint()". For LDHFIT: (a) the coordinates of points that can be used to draw the lines of the primary and secondary reciprocal plots of the steady-state kinetic analysis; (b) values of the parameters, a variation of the listing under CENTROID. X X(7) QUADRATIC FIT: at intervals determined by the control value quad_test, quadratic fitting of the least squares function surface is carried out, to reconstruct the simplex and to obtain standard deviations of the free parameters. There is considerable screen display that allows tracking of the process. The file "simplex.doc" explains this output. The quadratic fit may fail, and often does in the early stages of fitting. Failure is indicated by explicit error messages or by zero or negative values of variables. If the quadratic fit fails, the values of the Q MATRIX DIAGONAL and B MATRIX DIAGONAL can be helpful in deciding what to do, e.g., whether to fix a parameter. X X (8) STANDARD DEVIATIONS FOR THE FREE PARAMETERS: at the end of the quadratic fit display, a table gives estimates of the standard deviations of the free parameters. Following this table, the vertices of the reconstructed simplex are given. Further minimization starts with this simplex. If y-pmin is less than yzero = ycentroid, the parameter values at pmin, an improved estimate, are inserted as one of the vertices of the reconstructed simplex. This procedure can speed up convergence. X X X MINIMIZATION X In each iteration of the Nelder-Mead method, the vertex with the highest least squares function value is adjusted to give a lower value. The output displayed at each cycle allows one to track this process. X X (1) One line giving in order: the number of the cycle, the values of the least squares function before adjustment and after adjustment, and the adjustment operation. X X (2) One or more lines giving the parameter values of the vertex before adjustment. X X (3) One or more lines giving the parameter values after adjustment. X X (4) One or more lines giving the parameter values of the centroid of the simplex. X X (5) One line giving the mean and rms deviation of the function values of all the vertices of the simplex after the adjustment, and the test value rms deviation/mean. X X (6) One line giving the rms error of the current best fit to the data. X X (7) Optionally, depending on the code in "fspecial()", one or more lines of messages giving, for example, the error(s) in calculation of y-pmin during the last cycle of quadratic fit, the next iteration for display of the simplex (maxiter), the next iteration for quadratic fitting (quad_test), etc. END_OF_FILE if test 6063 -ne `wc -c <'./Doc/Output.doc'`; then echo shar: \"'./Doc/Output.doc'\" unpacked with wrong size! fi # end of './Doc/Output.doc' fi if test -f './Ldh/ldhfit.c' -a "${1}" != "-c" ; then echo shar: Will not clobber existing file \"'./Ldh/ldhfit.c'\" else echo shar: Extracting \"'./Ldh/ldhfit.c'\" \(6480 characters\) sed "s/^X//" >'./Ldh/ldhfit.c' <<'END_OF_FILE' X/* LDHFIT.C */ X/*- VERSION OF XXXXFIT, for: X nonlinear least squares fit by simplex minimizaton (Nelder-Mead algorithm). X analysis of lactate dehydrogenase initial rate kinetic data: X two substrate -- two product mechanism, X with inhibition by first product, X and with reactant and product abortive complexes; X see DATA_REDN.DOC for description of rate law. X */ X/*- contents of the XXXXFIT module = declarations and routines for simplex fitting special to function to be fit X(no other functions/files need to be rewritten or adapted for a new model): X X mnemonic defines for members of data and parameter structures X X function for calculation of dependent variable and X weighted sum of residuals squared = func() X X print of records = fdatprint() X X additional display called by fdatprint(), X specially written for this model = fpointprint() X X customizable display called by , X following the output tracking each cycle X of minimization = fspecial() X J.A. Rupley, Tucson, Arizona rupley!local@megaron.arizona.edu X*/ X X#define XXXXFIT X X#include "simpdefs.h" /* externals are read from */ X X/* DEFINES SPECIAL TO FITTING FUNCTION */ X X#define Y 0 /* defines for elements of struct dat */ X#define YC 1 /* (mnemonic) */ X#define W 2 X#define A 3 X#define B 4 X#define P 5 X X#define VMAX 0 /* defines for elements of struct pstruct */ X#define KMA 1 /* (mnemonic) */ X#define KMB 2 X#define KMAB 3 X#define KMQ_KMPQ 4 X#define KIP_1 5 X#define KIB_K3K4 6 X X/*- XFUNC X CALCULATION OF LEAST SQUARES FUNCTION X CODED ACCORDING TO MODEL BEING FIT X IT SHOULD BE EFFICIENT X DURING THE FIT, TIME IS MOSTLY SPENT HERE X*/ X int func(g) X struct pstruct *g; X{ X register int n; X X extern struct dat data[]; X extern int nparm; X extern int ndata; X X /* bounds checks */ X for (n = 0; n < nparm; n++) X if (g->parm[n] <= 0) { X /* if bound violated, set function value HUGE */ X /* and return ERROR */ X g->val = 1.E38; X fprintf(stderr, "function error\n"); X return (ERROR); X } X g->val = 0; X for (n = 0; n < ndata; n++) { X /* evaluation of dependent variable */ X data[n].datval[YC] = X g->parm[VMAX] / X ( X 1 + g->parm[KMQ_KMPQ] * data[n].datval[P] X + g->parm[KMA] / data[n].datval[A] X + g->parm[KMB] / data[n].datval[B] X * (1 + g->parm[KMQ_KMPQ] * data[n].datval[P]) X * (1 + g->parm[KIP_1] * data[n].datval[P]) X + g->parm[KMAB] / data[n].datval[A] / data[n].datval[B] X * (1 + g->parm[KMQ_KMPQ] * data[n].datval[P]) X + g->parm[KIB_K3K4] * data[n].datval[B] X ); X /* evaluation of weighted sum of residuals squared */ X g->val = g->val + (data[n].datval[Y] - data[n].datval[YC]) X * (data[n].datval[Y] - data[n].datval[YC]) X * data[n].datval[W] X * data[n].datval[W]; X } X return (OK); X} /* END OF FUNC */ X X/*- XFDATPRINT X PRINT DATA AND COMPARE WITH CALCULATED VALUES X CODED ACCORDING TO MODEL AND DATA X*/ X void fdatprint(fptr) X FILE *fptr; X{ X register int j; X X extern int iter, ndata, maxiter; X extern struct dat data[]; X extern char title[]; X X extern void fpointprint(); X X fprintf(fptr, "\1\f\n%-s\n\niteration number %d\n\n", title, iter); X fprintf(fptr, X " yobs ycalc del-y weight a b p\n"); X for (j = 0; j < ndata; j++) X fprintf(fptr, X "%4d %7.3f %7.3f %7.3f %7.3f %10.5f %10.5f %10.5f\n", X (j + 1), data[j].datval[Y], data[j].datval[YC], (data[j].datval[Y] - data[j].datval[YC]), X data[j].datval[W], data[j].datval[A], data[j].datval[B], data[j].datval[P]); X X if (maxiter != 0) X fpointprint(fptr); X} /* END OF FDATPRINT */ X X/*- XFPOINTPRINT X PRINT POINTS FOR CONSTRUCTION OF PRIMARY AND SECONDARY PLOTS X CODED ACCORDING TO MODEL AND DATA X*/ X void fpointprint(fptr) X FILE *fptr; X{ X X extern struct pstruct pcent; X extern char title[]; X extern int iter; X double v, k1, k2, k3, k4, k5, vint, v1, v2, s1, s2; X X v = pcent.parm[VMAX]; X k1 = pcent.parm[KMA]; X k2 = pcent.parm[KMB]; X k3 = pcent.parm[KMAB]; X k4 = pcent.parm[KMQ_KMPQ]; X k5 = pcent.parm[KIP_1]; X vint = (1 - k1 * k2 / k3) / v; X v1 = (1 + k1 /.035) / v; X v2 = v1 + k4 * 150 / v; X s1 = (k2 + k3 /.035) / v; X s2 = (s1 + k2 * k5 * 150 / v) * (1 + k4 * 150); X X fprintf(fptr, "\1\f\n%-s\n\niteration number %d\n\n", title, iter); X fprintf(fptr, X "For primary plot at fixed b = [Pyruvate]:\n"); X fprintf(fptr, X "intersection (1/a = 1/[NADH], 1/V) %10.2f%10.2f\n", -k2 / k3, vint); X fprintf(fptr, X "1/V intercepts at b = (.7,.35,.22,.15) %8.2f%8.2f%8.2f%8.2f\n\n", X (1 + k2 /.7) / v, (1 + k2 /.35) / v, (1 + k2 /.22) / v, (1 + k2 /.15) / v); X X fprintf(fptr, X "For primary plot at fixed a = [NADH]:\n"); X fprintf(fptr, X "intersection (1/b = 1/[Pyruvate], 1/V) %10.2f%10.2f\n", X -k1 / k3, vint); X fprintf(fptr, X "1/V intercepts at a = (.035,.022,.015,.011) %8.2f%8.2f%8.2f%8.2f\n\n", X (1 + k1 /.035) / v, (1 + k1 /.022) / v, (1 + k1 /.015) / v, (1 + k1 /.011) / v); X X fprintf(fptr, X "For secondary plot:\n"); X fprintf(fptr, X "1/a = 1/[NADH] and 1/b = 1/[Pyruvate] intercepts %9.2f%10.2f\n", -1 / k1, -1 / k2); X fprintf(fptr, X "1/V intercept \t\t\t\t%10.2f\n\n", 1 / v); X X fprintf(fptr, "For lactate inhibition, at a = [NADH] = 0.035\n"); X fprintf(fptr, "1/V values at 1/b = 1/[Pyruvate] = 0 and 5.0\n"); X fprintf(fptr, "\t\t\t- Lactate%7.2f%10.2f\n", v1, (v1 + 5 * s1)); X fprintf(fptr, "\t\t\t+ Lactate%7.2f%10.2f\n\n", v2, (v2 + 5 * s2)); X X fprintf(fptr, X "R(+/-,intercept), R(+/-,slope)%10.2f%10.2f\n", v2 / v1, s2 / s1); X X fprintf(fptr, X "\n\n\n\nValues of the kinetic constants\n"); X fprintf(fptr, "parm(0) = V %17.11e\n", v); X fprintf(fptr, "parm(1) = KmA %17.11e\n", k1); X fprintf(fptr, "parm(2) = KmB %17.11e\n", k2); X fprintf(fptr, "parm(3) = KmAB %17.11e\n", k3); X fprintf(fptr, "parm(4) = KmQ/KmPQ %17.11e\n", k4); X fprintf(fptr, "parm(5) = 1/K(I,P) %17.11e\n", k5); X X} /* END OF FPOINTPRINT */ X X/*- XFSPECIAL X DISPLAY ADDITIONAL INFORMATION DURING X TRACKING OF MINIMIZATION, IN SIMPFIT() X*/ X void fspecial(fptr) X FILE *fptr; X{ X register j; X X extern int maxiter; X extern double ypmin, yzero, quad_test; X X if (ypmin > 0.99E38) { X fprintf(fptr, "y-pmin error"); X for (j = 0; j < nvert; j++) X if (pmin.parm[j] < 0) X fprintf(fptr, " (parm(%d) < 0)", j); X } else if (ypmin > yzero) X fprintf(fptr, "y-pmin > yzero"); X X fprintf(fptr, " maxiter = %d quad_test = %7.2e\n", X maxiter, quad_test); X X return; X} /* END OF FSPECIAL */ END_OF_FILE if test 6480 -ne `wc -c <'./Ldh/ldhfit.c'`; then echo shar: \"'./Ldh/ldhfit.c'\" unpacked with wrong size! fi # end of './Ldh/ldhfit.c' fi if test -f './Ldh/ldhfit.test2' -a "${1}" != "-c" ; then echo shar: Will not clobber existing file \"'./Ldh/ldhfit.test2'\" else echo shar: Extracting \"'./Ldh/ldhfit.test2'\" \(5843 characters\) sed "s/^X//" >'./Ldh/ldhfit.test2' <<'END_OF_FILE' X wednesday 1989, group 3, soaring bear and julianne ruterman X summary of simplex fitting results: iteration number 398 X simplex: vertex = 0 function value = 1.41445213821802e-04 X 2.0725372066e-01 2.9591207538e-02 3.8790844029e-01 2.8238485628e-03 X 7.4934730527e-03 1.8932288332e-03 1.0000000000e-10 vertex = 1 function value = 1.41445215483917e-04 X 2.0725236057e-01 2.9591848835e-02 3.8790861305e-01 2.8238380121e-03 X 7.4933965668e-03 1.8931637402e-03 1.0000000000e-10 vertex = 2 function value = 1.41445215648247e-04 X 2.0725210976e-01 2.9591326173e-02 3.8789443034e-01 2.8238909666e-03 X 7.4931593266e-03 1.8934405278e-03 1.0000000000e-10 vertex = 3 function value = 1.41445212623025e-04 X 2.0725253973e-01 2.9591228961e-02 3.8791076926e-01 2.8239131657e-03 X 7.4935660242e-03 1.8929660348e-03 1.0000000000e-10 vertex = 4 function value = 1.41445215152122e-04 X 2.0725218027e-01 2.9591242637e-02 3.8791020012e-01 2.8238760792e-03 X 7.4928081537e-03 1.8934498778e-03 1.0000000000e-10 vertex = 5 function value = 1.41445213818549e-04 X 2.0725211767e-01 2.9591207862e-02 3.8790834588e-01 2.8238545636e-03 X 7.4933664786e-03 1.8935357406e-03 1.0000000000e-10 vertex = 6 function value = 1.41445211834028e-04 X 2.0724805649e-01 2.9590086968e-02 3.8789460143e-01 2.8239192601e-03 X 7.4933493000e-03 1.8932042269e-03 1.0000000000e-10 X centroid: function value = 1.41445212067140e-04 X 2.0725186931e-01 2.9591164139e-02 3.8790505720e-01 2.8238772300e-03 X 7.4933027003e-03 1.8932841402e-03 1.0000000000e-10 mean=1.41445214054527e-04 rms=1.35633285798876e-12 test=9.58910393013292e-09 root mean square weighted error of best fit to data = 2.53561192035328e-03 X X wednesday 1989, group 3, soaring bear and julianne ruterman X iteration number 398 X X yobs ycalc del-y weight a b p X 1 0.024 0.026 -0.002 1.000 0.01100 0.15000 0.00000 X 2 0.025 0.030 -0.005 0.000 0.01500 0.15000 0.00000 X 3 0.036 0.036 0.000 1.000 0.02200 0.15000 0.00000 X 4 0.040 0.042 -0.002 1.000 0.03500 0.15000 0.00000 X 5 0.034 0.031 0.003 1.000 0.01100 0.22000 0.00000 X 6 0.036 0.037 -0.001 1.000 0.01500 0.22000 0.00000 X 7 0.043 0.044 -0.001 1.000 0.02200 0.22000 0.00000 X 8 0.052 0.052 -0.000 1.000 0.03500 0.22000 0.00000 X 9 0.039 0.037 0.002 1.000 0.01100 0.35000 0.00000 X 10 0.045 0.045 0.000 1.000 0.01500 0.35000 0.00000 X 11 0.054 0.054 -0.000 1.000 0.02200 0.35000 0.00000 X 12 0.067 0.065 0.002 1.000 0.03500 0.35000 0.00000 X 13 0.046 0.045 0.001 1.000 0.01100 0.70000 0.00000 X 14 0.056 0.055 0.001 1.000 0.01500 0.70000 0.00000 X 15 0.065 0.067 -0.002 1.000 0.02200 0.70000 0.00000 X 16 0.087 0.082 0.005 1.000 0.03500 0.70000 0.00000 X 17 0.020 0.026 -0.006 0.000 0.01100 0.15000 0.00000 X 18 0.043 0.042 0.001 1.000 0.03500 0.15000 0.00000 X 19 0.043 0.045 -0.002 1.000 0.01100 0.70000 0.00000 X 20 0.078 0.082 -0.004 1.000 0.03500 0.70000 0.00000 X 21 0.022 0.019 0.003 1.000 0.03500 0.15000 150.00000 X 22 0.020 0.024 -0.004 1.000 0.03500 0.22000 150.00000 X 23 0.030 0.032 -0.002 1.000 0.03500 0.35000 150.00000 X 24 0.041 0.044 -0.003 1.000 0.03500 0.70000 150.00000 X 25 0.021 0.019 0.002 1.000 0.03500 0.15000 150.00000 X 26 0.048 0.044 0.004 1.000 0.03500 0.70000 150.00000 X 27 0.052 0.042 0.010 0.000 0.03500 0.15000 0.00000 X 28 0.035 0.045 -0.010 0.000 0.01100 0.70000 0.00000 X wednesday 1989, group 3, soaring bear and julianne ruterman X iteration number 398 X XFor primary plot at fixed b = [Pyruvate]: intersection (1/a = 1/[NADH], 1/V) -137.37 -14.79 X1/V intercepts at b = (.7,.35,.22,.15) 7.50 10.17 13.33 17.30 X XFor primary plot at fixed a = [NADH]: intersection (1/b = 1/[Pyruvate], 1/V) -10.48 -14.79 X1/V intercepts at a = (.035,.022,.015,.011) 8.90 11.31 14.34 17.80 X XFor secondary plot: X1/a = 1/[NADH] and 1/b = 1/[Pyruvate] intercepts -33.79 -2.58 X1/V intercept 4.83 X XFor lactate inhibition, at a = [NADH] = 0.035 X1/V values at 1/b = 1/[Pyruvate] = 0 and 5.0 X - Lactate 8.90 20.21 X + Lactate 14.33 43.98 X R(+/-,intercept), R(+/-,slope) 1.61 2.62 X X X X Values of the kinetic constants parm(0) = V 2.07251869308e-01 parm(1) = KmA 2.95911641391e-02 parm(2) = KmB 3.87905057195e-01 parm(3) = KmAB 2.82387723003e-03 parm(4) = KmQ/KmPQ 7.49330270035e-03 parm(5) = 1/K(I,P) 1.89328414020e-03 X wednesday 1989, group 3, soaring bear and julianne ruterman X summary of results of quadratic fit iteration number 398 X mean=1.41445214054527e-04 rms=1.35633285798876e-12 test=9.58910393013292e-09 X mse = 6.42932781063765e-06 rms weighted error = 2.53561192035328e-03 X yzero = 1.41445211834028e-04 ymin = 1.41445211834025e-04 y-pmin = 1.41445211834023e-04 X free parm q centroid pmin std_dev X 0 0 3.81281595219e-06 2.07248056492e-01 2.07248033021e-01 3.64881495871e-02 X 1 1 1.07717096933e-06 2.95900869681e-02 2.95900810279e-02 9.25205078765e-03 X 2 2 1.05046526666e-05 3.87894601425e-01 3.87894518855e-01 1.33650006676e-01 X 3 3 4.20300566109e-08 2.82391926008e-03 2.82391984396e-03 1.34937978730e-03 X 4 4 1.62291729170e-07 7.49334929995e-03 7.49334814879e-03 3.00573015779e-03 X 5 5 1.59535815746e-07 1.89320422685e-03 1.89320534244e-03 3.60112413271e-03 END_OF_FILE echo shar: 4 control characters may be missing from \"'./Ldh/ldhfit.test2'\" if test 5843 -ne `wc -c <'./Ldh/ldhfit.test2'`; then echo shar: \"'./Ldh/ldhfit.test2'\" unpacked with wrong size! fi # end of './Ldh/ldhfit.test2' fi if test -f './Ldh/ldhfit.testx' -a "${1}" != "-c" ; then echo shar: Will not clobber existing file \"'./Ldh/ldhfit.testx'\" else echo shar: Extracting \"'./Ldh/ldhfit.testx'\" \(5844 characters\) sed "s/^X//" >'./Ldh/ldhfit.testx' <<'END_OF_FILE' X wednesday 1989, group 3, soaring bear and julianne ruterman X summary of simplex fitting results: iteration number 575 X simplex: vertex = 0 function value = 1.47271911471040e-04 X 1.9442204905e-01 2.6579588663e-02 3.3806990045e-01 3.1476553895e-03 X 4.9294861335e-03 6.1847852943e-03 1.0000000000e-10 vertex = 1 function value = 1.47271914515101e-04 X 1.9443612214e-01 2.6582646308e-02 3.3812758075e-01 3.1473165174e-03 X 4.9295302493e-03 6.1843290316e-03 1.0000000000e-10 vertex = 2 function value = 1.47271911088589e-04 X 1.9444389621e-01 2.6585087417e-02 3.3814251554e-01 3.1471683819e-03 X 4.9299489828e-03 6.1841740179e-03 1.0000000000e-10 vertex = 3 function value = 1.47271909992871e-04 X 1.9442863502e-01 2.6582131459e-02 3.3808103985e-01 3.1475257775e-03 X 4.9299779179e-03 6.1846551559e-03 1.0000000000e-10 vertex = 4 function value = 1.47271911133816e-04 X 1.9443760399e-01 2.6583623415e-02 3.3811803272e-01 3.1473793473e-03 X 4.9295834071e-03 6.1843859908e-03 1.0000000000e-10 vertex = 5 function value = 1.47271912275166e-04 X 1.9443427188e-01 2.6582469940e-02 3.3810637177e-01 3.1473653002e-03 X 4.9299172806e-03 6.1844658544e-03 1.0000000000e-10 vertex = 6 function value = 1.47271911675280e-04 X 1.9443186956e-01 2.6581959159e-02 3.3809506379e-01 3.1474678709e-03 X 4.9297299224e-03 6.1845627949e-03 1.0000000000e-10 X centroid: function value = 1.47271909675299e-04 X 1.9443349255e-01 2.6582500909e-02 3.3810578641e-01 3.1474112264e-03 X 4.9297391277e-03 6.1844797343e-03 1.0000000000e-10 mean=1.47271911735980e-04 rms=1.30429285355509e-12 test=8.85635854237663e-09 root mean square weighted error of best fit to data = 2.58731090651060e-03 X X wednesday 1989, group 3, soaring bear and julianne ruterman X iteration number 575 X X yobs ycalc del-y weight a b p X 1 0.024 0.026 -0.002 1.000 0.01100 0.15000 0.00000 X 2 0.025 0.030 -0.005 0.000 0.01500 0.15000 0.00000 X 3 0.036 0.036 0.000 1.000 0.02200 0.15000 0.00000 X 4 0.040 0.042 -0.002 1.000 0.03500 0.15000 0.00000 X 5 0.034 0.031 0.003 1.000 0.01100 0.22000 0.00000 X 6 0.036 0.037 -0.001 1.000 0.01500 0.22000 0.00000 X 7 0.043 0.044 -0.001 1.000 0.02200 0.22000 0.00000 X 8 0.052 0.052 0.000 1.000 0.03500 0.22000 0.00000 X 9 0.039 0.037 0.002 1.000 0.01100 0.35000 0.00000 X 10 0.045 0.045 0.000 1.000 0.01500 0.35000 0.00000 X 11 0.054 0.054 0.000 1.000 0.02200 0.35000 0.00000 X 12 0.067 0.065 0.002 1.000 0.03500 0.35000 0.00000 X 13 0.046 0.045 0.001 1.000 0.01100 0.70000 0.00000 X 14 0.056 0.055 0.001 1.000 0.01500 0.70000 0.00000 X 15 0.065 0.067 -0.002 1.000 0.02200 0.70000 0.00000 X 16 0.087 0.082 0.005 1.000 0.03500 0.70000 0.00000 X 17 0.020 0.026 -0.006 0.000 0.01100 0.15000 0.00000 X 18 0.043 0.042 0.001 1.000 0.03500 0.15000 0.00000 X 19 0.043 0.045 -0.002 1.000 0.01100 0.70000 0.00000 X 20 0.078 0.082 -0.004 1.000 0.03500 0.70000 0.00000 X 21 0.022 0.018 0.004 1.000 0.03500 0.15000 150.00000 X 22 0.020 0.023 -0.003 1.000 0.03500 0.22000 150.00000 X 23 0.030 0.031 -0.001 1.000 0.03500 0.35000 150.00000 X 24 0.041 0.045 -0.004 1.000 0.03500 0.70000 150.00000 X 25 0.021 0.018 0.003 1.000 0.03500 0.15000 150.00000 X 26 0.048 0.045 0.003 1.000 0.03500 0.70000 150.00000 X 27 0.052 0.042 0.010 0.000 0.03500 0.15000 0.00000 X 28 0.035 0.045 -0.010 0.000 0.01100 0.70000 0.00000 X wednesday 1989, group 3, soaring bear and julianne ruterman X iteration number 575 X XFor primary plot at fixed b = [Pyruvate]: intersection (1/a = 1/[NADH], 1/V) -107.42 -9.54 X1/V intercepts at b = (.7,.35,.22,.15) 7.63 10.11 13.05 16.74 X XFor primary plot at fixed a = [NADH]: intersection (1/b = 1/[Pyruvate], 1/V) -8.45 -9.54 X1/V intercepts at a = (.035,.022,.015,.011) 9.05 11.36 14.26 17.57 X XFor secondary plot: X1/a = 1/[NADH] and 1/b = 1/[Pyruvate] intercepts -37.62 -2.96 X1/V intercept 5.14 X XFor lactate inhibition, at a = [NADH] = 0.035 X1/V values at 1/b = 1/[Pyruvate] = 0 and 5.0 X - Lactate 9.05 20.06 X + Lactate 12.85 46.03 X R(+/-,intercept), R(+/-,slope) 1.42 3.01 X X X X Values of the kinetic constants parm(0) = V 1.94433492550e-01 parm(1) = KmA 2.65825009088e-02 parm(2) = KmB 3.38105786409e-01 parm(3) = KmAB 3.14741122638e-03 parm(4) = KmQ/KmPQ 4.92973912766e-03 parm(5) = 1/K(I,P) 6.18447973425e-03 X wednesday 1989, group 3, soaring bear and julianne ruterman X summary of results of quadratic fit iteration number 575 X mean=1.47271911735980e-04 rms=1.30429285355509e-12 test=8.85635854237663e-09 X mse = 6.69417771251357e-06 rms weighted error = 2.58731090372100e-03 X yzero = 1.47271909675299e-04 ymin = 1.33874704299415e-04 y-pmin = 1.00000000000000e+38 X free parm q centroid pmin std_dev X 0 0 5.12114696899e-06 1.94433492550e-01 2.27888774979e-01 3.93582166815e-02 X 1 1 1.10126099130e-06 2.65825009088e-02 3.46008854645e-02 9.89846048503e-03 X 2 2 2.03871833351e-05 3.38105786409e-01 4.69326425997e-01 1.47356847326e-01 X 3 3 1.18673914700e-07 3.14741122638e-03 2.20165827887e-03 1.43084268157e-03 X 4 4 1.79085254152e-07 4.92973912766e-03 1.05284044319e-02 4.01014694978e-03 X 5 5 1.61154953522e-07 6.18447973425e-03 -6.36491616416e-03 8.91584702851e-03 END_OF_FILE echo shar: 4 control characters may be missing from \"'./Ldh/ldhfit.testx'\" if test 5844 -ne `wc -c <'./Ldh/ldhfit.testx'`; then echo shar: \"'./Ldh/ldhfit.testx'\" unpacked with wrong size! fi # end of './Ldh/ldhfit.testx' fi if test -f './Lib/simpdev.c' -a "${1}" != "-c" ; then echo shar: Will not clobber existing file \"'./Lib/simpdev.c'\" else echo shar: Extracting \"'./Lib/simpdev.c'\" \(7099 characters\) sed "s/^X//" >'./Lib/simpdev.c' <<'END_OF_FILE' X/* SIMPDEV.C */ X/*- quadratic fit for standard deviations = simpdev() X J.A. Rupley, Tucson, Arizona rupley!local@megaron.arizona.edu X*/ X X#define SIMPDEV X X#include "simpdefs.h" X X/*- SIMPDEV X QUADRATIC FIT TO FUNCTION SURFACE FOR ESTIMATION OF: X VARIANCE-COVARIANCE MATRIX X STANDARD DEVIATIONS OF PARAMETERS X*/ X int simpdev(fptr) X FILE *fptr; X{ X register int i, j, k, l; X int xfree, free_cnt; X int err_count; X X double dtemp; X double yminusij, yplusij; X X double tmparray[NPARM]; X X struct pstruct ptemp; X X extern double sqrt(); X X extern func(); X extern void fpprint(); X extern void pcopy(); X extern void fqprint(); X extern void fmatprint(); X X extern void qsort(); X extern pvalcomp(); X X /* set pcent.val */ X if (func(&pcent) == ERROR) X return (ERROR); X X /* X * ascending sort of pointers p_p to struct array p X */ X qsort((char *) p_p, (unsigned) nvert, sizeof(*p_p), pvalcomp); X X /* X * if lowest vertex < centroid, then replace centroid by lowest X * vertex X */ X if (p_p[0]->val < pcent.val) { X pcopy(&pcent, p_p[0]); X fprintf(fptr, "\n\nlowest vertex replaces centroid"); X } X yzero = pcent.val; X fprintf(fptr, X "\n\nlowest function value = yzero = %20.14e\n\n", yzero); X fpprint(fptr, &pcent); X fprintf(fptr, "\n"); X X /* X * calculate q value = avg devn of a free parameter from the centroid X * value; X * X * store the q value in structure q : q.q[free_cnt] = q value; X * X * also store map of free parm to parm array in q.parmndx[free_cnt] = X * index of parm in p[nvert].parm[nparm]; X * X * set nfree and nvert X */ X free_cnt = 0; X for (i = 0; i < nparm; i++) { X dtemp = 0; X for (j = 0; j < nvert; j++) X dtemp = dtemp + ABS(p[j].parm[i] - pcent.parm[i]); X dtemp = dtemp / nvert; X if (ABS(dtemp / pcent.parm[i]) < 1.0e-16) { X fprintf(fptr, "parameter %d is fixed\n", i); X continue; X } else { X q.q[free_cnt] = dtemp; X q.parmndx[free_cnt] = i; X free_cnt++; X } X } X nfree = free_cnt; X if (nvert != (nfree + 1)) { X fprintf(fptr, "\nerror in count of free parameters\n"); X return (ERROR); X } X fprintf(fptr, X "\nq values for the %d free parameters out of %d total:\n", X nfree, nparm); X fqprint(fptr, q.q); X X /* X * check and if necessary adjust q values for each free parameter, to X * be sure that the function values are OK for the centroid parameter X * values (+ & -) q; X * X * store function value for parameter value (+ & -) q in q.yplus X * and q.yminus X */ X for (i = 0; i < nfree; i++) { X k = q.parmndx[i]; X pcopy(&ptemp, &pcent); X fprintf(fptr, X "\nchecking q value %d, for parameter %d: ", i, k); X while (TRUE) { X fprintf(fptr, "*"); X X while (TRUE) { X ptemp.parm[k] = pcent.parm[k] - q.q[i]; X if (func(&ptemp) == ERROR) X q.q[i] = q.q[i] / 2; X else X break; X } X q.yminus[i] = ptemp.val; X X dtemp = q.q[i]; X while (TRUE) { X ptemp.parm[k] = pcent.parm[k] + dtemp; X if (func(&ptemp) == ERROR) X dtemp = dtemp / 2; X else X break; X } X q.yplus[i] = ptemp.val; X X if (dtemp == q.q[i]) X break; X else X q.q[i] = dtemp; X } X } X fprintf(fptr, "\n\nadjusted q values:\n"); X fqprint(fptr, q.q); X fprintf(fptr, "\nyplus values:\n"); X fqprint(fptr, q.yplus); X fprintf(fptr, "\nyminus values:\n"); X fqprint(fptr, q.yminus); X X /* X * calculate vector; store in q.a; X * X * calculate matrix diagonal elements; X * X * store in qmat and q.bdiag X */ X for (i = 0; i < nfree; i++) { X q.a[i] = 0.25 * (q.yplus[i] - q.yminus[i]); X qmat[i][i] = q.bdiag[i] = 0.5 * (q.yplus[i] + q.yminus[i] X - 2 * yzero); X } X fprintf(fptr, "\n vector:\n"); X fqprint(fptr, q.a); X fprintf(fptr, X "\n matrix diagonal:\n"); X fqprint(fptr, q.bdiag); X X /* X * calculate matrix off-diagonal elements; X * X * keep track of any function errors; X * X * store results in qmat X */ X err_count = 0; X for (i = 1; i < nfree; i++) { X k = q.parmndx[i]; X fprintf(fptr, X "\ncalculating off-diag Bij for row %d: ", i); X for (j = 0; j < i; j++) { X fprintf(fptr, "*"); X l = q.parmndx[j]; X pcopy(&ptemp, &pcent); X X ptemp.parm[k] = pcent.parm[k] + q.q[i]; X ptemp.parm[l] = pcent.parm[l] + q.q[j]; X if (func(&ptemp) == ERROR) X ++err_count; X yplusij = ptemp.val; X X ptemp.parm[k] = pcent.parm[k] - q.q[i]; X ptemp.parm[l] = pcent.parm[l] - q.q[j]; X if (func(&ptemp) == ERROR) X ++err_count; X yminusij = ptemp.val; X X qmat[j][i] = qmat[i][j] = 0.25 * (yplusij + yminusij X + 2 * yzero - q.yplus[i] - q.yminus[i] X - q.yplus[j] - q.yminus[j]); X } X } X if (err_count > 0) { X fprintf(fptr, "\n\n%d function errors in matrix calculation\n", X err_count); X return (ERROR); X } X fprintf(fptr, "\n\n matrix:\n"); X fmatprint(fptr, qmat); X X /* X * invert matrix X */ X xfree = nfree - 1; X for (l = 0; l < nfree; l++) { X tmparray[xfree] = 1 / qmat[0][0]; X X for (i = 0; i < xfree; i++) X tmparray[i] = tmparray[xfree] * qmat[0][i + 1]; X X for (i = 0; i < xfree; i++) { X qmat[i][xfree] = -tmparray[xfree] * qmat[i + 1][0]; X for (j = 0; j < xfree; j++) X qmat[i][j] = qmat[i + 1][j + 1] X - tmparray[j] * qmat[i + 1][0]; X } X X for (i = 0; i < nfree; i++) X qmat[xfree][i] = tmparray[i]; X } X fprintf(fptr, "\n matrix inverse:\n"); X fmatprint(fptr, qmat); X X X /* store inv B matrix diagonal in q.inv_bdiag */ X /* calculate: ymin = yzero - sumij(ai * invBij * aj) */ X /* calculate: pmin(k) = centroid(k) - sumj(qi * invBij * aj) */ X /* where k = parmndx[i] if parm[k] free and */ X /* pmin = centroid if parm[k] fixed */ X ymin = yzero; X pcopy(&pmin, &pcent); X for (i = 0; i < nfree; i++) { X q.inv_bdiag[i] = qmat[i][i]; X k = q.parmndx[i]; X for (j = 0; j < nfree; j++) { X ymin = ymin - q.a[i] * qmat[i][j] * q.a[j]; X pmin.parm[k] = pmin.parm[k] X - q.q[i] * qmat[i][j] * q.a[j]; X } X } X if (func(&pmin) == ERROR) X fprintf(fptr, "\nerror in y-pmin\n"); X ypmin = pmin.val; X X /* calculate mse = (func val)/degrees freedom & rms error */ X /* calculate variance-covariance matrix */ X /* vcij = qi * invBij * qj * mse */ X /* calculate standard deviations */ X mse = pcent.val / (ndata - nfree); X rms_data = sqrt(mse); X for (i = 0; i < nfree; i++) { X for (j = i; j < nfree; j++) { X qmat[i][j] = qmat[j][i] X = q.q[i] * qmat[i][j] * q.q[j] * mse; X } X q.std_dev[i] = qmat[i][i] < 0 ? -1 : sqrt(qmat[i][i]); X } X fprintf(fptr, X "\nvariance-covariance matrix:\n"); X fmatprint(fptr, qmat); X X /* X * replace centroid with pmin, if y-pmin < y-centroid; X * X * reconstruct simplex, based on q values and centroid, in preparation X * for more fitting; X * X * nfree vertices are based on nfree q values; X * X * the remaining vertex is set at the centroid (or pmin if it is lower) X */ X fprintf(fptr, "\n\nCalculating for reconstructed simplex...\n\n"); X if (pmin.val < pcent.val) X pcopy(&p[nfree], &pmin); X else X pcopy(&p[nfree], &pcent); X for (i = 0; i < nfree; i++) { X pcopy(&p[i], &pcent); X k = q.parmndx[i]; X p[i].parm[k] = p[i].parm[k] + q.q[i]; X func(&p[i]); X } X X return (OK); X} /* END OF SIMPDEV */ END_OF_FILE if test 7099 -ne `wc -c <'./Lib/simpdev.c'`; then echo shar: \"'./Lib/simpdev.c'\" unpacked with wrong size! fi # end of './Lib/simpdev.c' fi if test -f './Lib/simpinput.c' -a "${1}" != "-c" ; then echo shar: Will not clobber existing file \"'./Lib/simpinput.c'\" else echo shar: Extracting \"'./Lib/simpinput.c'\" \(6299 characters\) sed "s/^X//" >'./Lib/simpinput.c' <<'END_OF_FILE' X/* SIMPINPUT.C */ X/*- routines for input of data and control values for simplex minimization: X the routine is (essentially) independent of the function and data to be fit X (coded in XXXXFIT), and it generally need not be altered when X XXXXFIT is modified. X The code is particularly clumsy, and may reflect porting from Fortran to CP/M Basic, to CP/M C, to UNIX -- in its travels with me over the last X15+ years. X J.A. Rupley, Tucson, Arizona rupley!local@megaron.arizona.edu X*/ X X#define SIMPINPUT X X#include "simpdefs.h" X X#define MANYITER 10000 X X/*- READ_DATA X ENTRY OF TITLE, CONTROL VARIABLES, STARTING SIMPLEX, AND DATA X FROM DISK FILE X MANIPULATION OF DATA PRIOR TO FITTING SHOULD BE DONE HERE (OR IN X MAIN()) X THE DISK DATA FILE IS FREE-FORM (IE, WITHOUT FIELD WIDTHS), X BUT THE SEQUENCE OF ENTRIES MUST BE EXACTLY AS BELOW X THE MNEMONIC IDENTIFIERS MUST BE IN THE DATA FILE (THEY ARE X DISCARDED IN THE READ, BUT ARE ASSUMED TO BE PRESENT) X THE IDENTIFIERS CANNOT CONTAIN WHITE SPACE X THE ONE-LINE & < 80 CHAR TITLE CANNOT CONTAIN CONTROL CHARACTERS X*/ X int read_data(fp_out, fptr) XFILE *fp_out; XFILE *fptr; X{ X register int i, j; X char dummy[200]; X X extern char *str_in(); X extern char *num_in(); X extern void fdatprint(); X extern void fpprint(); X extern void fsprint(); X extern void use_mess(); X extern func(); X X extern double atof(); X extern void enditall(); X X /* X * read and print title X */ X for (i = 0; i < 79; i++) { X if (iscntrl(title[i] = getc(fptr))) X break; X } X title[i] = '\0'; X fprintf(fp_out, "\n%-s\n\n", title); X X /* X * read and print nvert, nparm, ndata, ndatval X */ X if (str_in(fptr, dummy) != NULL) X enditall(); X fprintf(fp_out, "nvert = %d\n", X nvert = atoi(num_in(fptr, dummy))); X if ((nvert <= 0) || (nvert > (NPARM + 1))) X enditall(); X if (str_in(fptr, dummy) != NULL) X enditall(); X fprintf(fp_out, "nparm = %d\n", X nparm = atoi(num_in(fptr, dummy))); X if ((nparm <= 0) || (nparm > NPARM)) X enditall(); X if (str_in(fptr, dummy) != NULL) X enditall(); X fprintf(fp_out, "ndata = %d\n", X ndata = atoi(num_in(fptr, dummy))); X if ((ndata <= 0) || (ndata > NDATA)) X enditall(); X if (str_in(fptr, dummy) != NULL) X enditall(); X fprintf(fp_out, "ndatval = %d\n", X ndatval = atoi(num_in(fptr, dummy))); X if ((ndatval <= 0) || (ndatval > NDATVAL)) X enditall(); X nfree = nvert - 1; X X /* X * read and print iter, maxiter, exit_test, prt_cycle, quad_test X */ X if (str_in(fptr, dummy) != NULL) X enditall(); X fprintf(fp_out, "iter = %d\n", X iter = atoi(num_in(fptr, dummy))); X if ((iter < 0) || (iter > MANYITER)) X enditall(); X if (str_in(fptr, dummy) != NULL) X enditall(); X fprintf(fp_out, "maxquad_skip = %d\n", X maxquad_skip = atoi(num_in(fptr, dummy))); X if ((maxquad_skip < 0) || (maxquad_skip > MANYITER)) X enditall(); X if (str_in(fptr, dummy) != NULL) X enditall(); X fprintf(fp_out, "exit_test = %20.14e\n", X exit_test = atof(num_in(fptr, dummy))); X if ((exit_test <= 0)) X enditall(); X if (str_in(fptr, dummy) != NULL) X enditall(); X fprintf(fp_out, "prt_cycle = %d\n", X prt_cycle = atoi(num_in(fptr, dummy))); X if ((prt_cycle < 0) || (prt_cycle > MANYITER)) X enditall(); X if (str_in(fptr, dummy) != NULL) X enditall(); X fprintf(fp_out, "quad_test = %20.14e\n", X quad_test = atof(num_in(fptr, dummy))); X if ((quad_test < 0)) X enditall(); X X /* X * read and print simplex X */ X if (str_in(fptr, dummy) != NULL) X enditall(); X fprintf(fp_out, "\n\n%-79s\n", dummy); X for (j = 0; j < nvert; j++) { X for (i = 0; i < nparm; i++) { X p[j].parm[i] = atof(num_in(fptr, dummy)); X fprintf(fp_out, "vert[%d].parm[%d] = %20.14e\n", X j, i, p[j].parm[i]); X } X } X X /* X * read and print bounds, if present X */ X if (str_in(fptr, dummy) != NULL) X enditall(); X if (strncmp(dummy, "parm-bounds", 11) == 0) { X fprintf(fp_out, "\n\n%-79s\n", dummy); X for (j = 0; j < 2; j++) { X for (i = 0; i < nparm; i++) { X bounds[j][i] = atof(num_in(fptr, dummy)); X fprintf(fp_out, "bounds[%d][%d] = %20.14e\n", X j, i, bounds[j][i]); X } X } X if (str_in(fptr, dummy) != NULL) X enditall(); X } X X /* X * read and print data array X */ X fprintf(fp_out, "\n\n%-79s\n", dummy); X for (j = 0; j < ndata; j++) { X for (i = 0; i < ndatval; i++) X data[j].datval[i] = atof(num_in(fptr, dummy)); X } X maxiter = 0; X fdatprint(fp_out); X X /* X * calculate function values and print simplex X */ X fprintf(fp_out, "\n\ncalculating function values: "); X for (j = 0; j < nvert; j++) { X func(&p[j]); X fprintf(fp_out, "%d ", j); X } X fsprint(fp_out, "\n\nsimplex:\n"); X return (OK); X} /* END OF READ_DATA */ X void use_mess() X{ X puts("\nUsage:"); X puts("xxxxfit [-s a,c,l,n] [-d a,c,l,n] [[-i] inputfile [[-o] diskfile]"); X puts(" -s and -d control output to terminal and diskfile;"); X puts(" a = ALL possible output; c = ouput each CYCLE"); X puts(" l = output on LAST cycle only; n = NO output;"); X puts(" output to terminal defaults to ALL possible output to stdout;"); X puts(" inputfile and diskfile default to stdin and /dev/null;"); X puts(" the input file has the following structure:"); X puts(" one-line title, with no tabs or ctrl characters;"); X puts(" lines following give control variables, the starting simplex,"); X puts(" and the data array;"); X puts(" the order of entry is fixed by the order in ;"); X puts(" see template file for structure;"); X puts(" the one-word descriptors must be present in the data file;"); X puts(" the data format is free-form (no set field widths);"); X puts(" comments at the end of the file are not read by the program"); X} /* END OF USE_MESS */ X char * str_in(fptr, dummy) X char *dummy; X FILE *fptr; X{ X register int i; X X while (isspace(dummy[0] = getc(fptr))); X for (i = 1; !isspace(dummy[i] = getc(fptr)); i++); X dummy[i] = '\0'; X if (isalpha(dummy[0])) X return (NULL); X else X return (&dummy[0]); X} /* END OF *STR_IN */ X char * num_in(fptr, dummy) X char *dummy; X FILE *fptr; X{ X int i; X X while (isspace(dummy[0] = getc(fptr))); X for (i = 1; !isspace(dummy[i] = getc(fptr)); i++); X dummy[i] = '\0'; X return (&dummy[0]); X} /* END OF *NUM_IN */ END_OF_FILE if test 6299 -ne `wc -c <'./Lib/simpinput.c'`; then echo shar: \"'./Lib/simpinput.c'\" unpacked with wrong size! fi # end of './Lib/simpinput.c' fi if test -f './Lib/simpmain.c' -a "${1}" != "-c" ; then echo shar: Will not clobber existing file \"'./Lib/simpmain.c'\" else echo shar: Extracting \"'./Lib/simpmain.c'\" \(6789 characters\) sed "s/^X//" >'./Lib/simpmain.c' <<'END_OF_FILE' X/* SIMPMAIN.C */ X/*- control of input, output & simplex fitting = main() X J.A. Rupley, Tucson, Arizona rupley!local@megaron.arizona.edu X*/ X X#define SIMPMAIN X X#include "simpdefs.h" X X/*- MAIN X MAIN PROGRAM FOR CONTROL OF: X SETUP FOR INPUT OF DATA FROM FILE GIVEN AS COMMAND LINE OPTION X SETUP FOR WRITE OF OUTPUT TO FILE GIVEN AS COMMAND LINE OPTION X SIMPLEX FITTING X QUADRATIC FIT FOR EXTRACTION OF STANDARD DEVIATIONS X OUTPUT TO CONSOLE AND TO FILE, ACCORDING TO COMMAND LINE OPTIONS X*/ X X/*- one must initialize the following, by a call to : double exit_test, quad_test int prt_cycle, maxquad_skip int iter, maxiter, nparm, nvert, nfree, ndatval, ndata char title[80] struct pstruct p[nvert] = the starting simplex struct dat data[ndata] = the data array, used in and XFILE *fp_disk = optional output file X on return from : zero nquad_skip set quad_cycle = quad_test for use if quad_test >1 X in loop calling and : reset maxiter to iter+prt_cycle test and reset as appropriate nquad_skip and quad_test as appropriate execute options altering flow or test values X on return from : the structure has the current simplex and the centroid, the variables mean_func, rms_func, test, and rms_data contain the mnemonically indicated information. X on return from : the array contains the variance-covariance matrix, the elements of structures and and variables yzero, ymin, ypmin, and mse contain the mnemonically indicated information. X*/ X X/* mnemonics for output to terminal or file */ X#define ALL 3 /* maximum output - track each iteration */ X#define CYCLE 2 /* output summary values on maxiter/quad_test cycle */ X#define LAST 1 /* output summary values on last (exit) cycle only */ X#define NONE 0 /* all output to /dev/null */ X main(argc, argv) X int argc; X char **argv; X{ X int c; X int nquad_skip, quad_cycle; X int diskmode, screenmode; X X FILE *fp_input; X FILE *fp_disk; X FILE *fp_screen; X FILE *fp_null; X X extern void use_mess(); X extern read_data(); X extern simpfit(); X extern simpdev(); X extern void ffitprint(); X extern void fdatprint(); X extern void fquadprint(); X extern void enditall(); X X extern void exit(); X extern double atof(); X extern FILE *fopen(); X X extern char *optarg; X extern int optind, opterr; X extern int getopt(); X X fp_input = stdin; X fp_disk = NULL; X fp_screen = stdout; X diskmode = NONE; X screenmode = ALL; X X while ((c = getopt(argc, argv, "zi:o:d:s:")) != EOF) { X switch (c) { X case 'i': X if ((fp_input = fopen(optarg, "r")) == NULL) { X printf("sorry, cannot open input file %s\n", X optarg); X use_mess(); X exit(1); X } X break; X case 'o': X if ((fp_disk = fopen(optarg, "w")) == NULL) { X printf("sorry, cannot open output file %s\n", X optarg); X use_mess(); X exit(1); X } X if (diskmode == NONE) X diskmode = CYCLE; X break; X case 'd': X switch (*optarg) { X case 'a': X case 'c': X diskmode = CYCLE; X break; X case 'l': X diskmode = LAST; X break; X case 'n': X diskmode = NONE; X break; X default: X printf("bad option\n"); X use_mess(); X exit(1); X } X break; X case 's': X switch (*optarg) { X case 'a': X screenmode = ALL; X break; X case 'c': X screenmode = CYCLE; X break; X case 'l': X screenmode = LAST; X break; X case 'n': X screenmode = NONE; X break; X default: X printf("bad option\n"); X use_mess(); X exit(1); X } X break; X case '?': X case 'z': X default: X use_mess(); X exit(1); X } X } X X if ((optind < argc) && (fp_input == stdin)) { X if ((fp_input = fopen(argv[optind], "r")) == NULL) { X printf("sorry, cannot open input file %s\n", X argv[optind]); X use_mess(); X exit(1); X } X optind++; X } X if ((optind < argc) && (fp_disk == NULL)) { X if ((fp_disk = fopen(argv[optind], "w")) == NULL) { X printf("sorry, cannot open output file %s\n", X argv[optind]); X use_mess(); X exit(1); X } X optind++; X if (diskmode == NONE) X diskmode = CYCLE; X } X if (optind < argc) { X use_mess(); X exit(1); X } X /* /dev/null may be needed as sink */ X if ((fp_null = fopen("/dev/null", "w")) == NULL) { X fprintf(stderr, "\nCannot open /dev/null for output\n"); X exit(1); X } X if (screenmode == NONE) { X screenmode = NONE; X fp_screen = fp_null; X } X if ((diskmode == NONE) || (fp_disk == NULL)) { X diskmode = NONE; X fp_disk = fp_null; X } X read_data(fp_screen, fp_input); X fclose(fp_input); X X quad_cycle = quad_test; X nquad_skip = 0; X X /* BEGIN LOOP */ X /* simplex minimization alternates with quadratic fit */ X while (TRUE) { X maxiter = iter + prt_cycle; X X /* carry out simplex minimization */ X if (screenmode == ALL) X simpfit(fp_screen); X else X simpfit(fp_null); X X /* print summary of simplex fitting */ X /* after page eject */ X if ((screenmode >= CYCLE) || (iter != maxiter)) X if (fp_screen != NULL) X ffitprint(fp_screen); X if ((diskmode >= CYCLE) || (iter != maxiter)) X if (fp_disk != NULL) X ffitprint(fp_disk); X X /* if test vs quad_test false, */ X /* loop back to simpfit ; */ X if (iter == maxiter) { X if (quad_test >= 1) { X if (iter < quad_test) X continue; X } else if (test > quad_test) X continue; X } X /* print data array */ X /* after page eject */ X if ((screenmode >= CYCLE) || (iter != maxiter)) X if (fp_screen != NULL) X fdatprint(fp_screen); X if ((diskmode >= CYCLE) || (iter != maxiter)) X if (fp_disk != NULL) X fdatprint(fp_disk); X X /* carry out quadratic fit */ X if (screenmode == ALL) X simpdev(fp_screen); X else X simpdev(fp_null); X X /* print summary of results of quad fit */ X /* after page eject */ X if ((screenmode >= CYCLE) || (iter != maxiter)) X if (fp_screen != NULL) X fquadprint(fp_screen); X if ((diskmode >= CYCLE) || (iter != maxiter)) X if (fp_disk != NULL) X fquadprint(fp_disk); X X /* exit if done = return on exit test true */ X if (iter != maxiter) { X break; X } X /* increment nquad_skip if ypmin >= yzero */ X if (ypmin < yzero) X nquad_skip = 0; X else if (nquad_skip < maxquad_skip) X nquad_skip++; X X /* alter quad_test for next set of */ X /* fitting cycles according to */ X /* nquad_skip = the number of */ X /* quadratic fit failures and quad_test */ X /* greater or less than unity */ X if (quad_test >= 1) { X if (iter >= quad_test) X quad_test = iter + X (nquad_skip + 1) * quad_cycle; X } else if (test <= quad_test) X quad_test = quad_test / 10; X X } /* END OF LOOP */ X X if (fp_disk != NULL) X fclose(fp_disk); X enditall(); X /* NOT REACHED*/ X return (0); X} /* END OF MAIN */ END_OF_FILE if test 6789 -ne `wc -c <'./Lib/simpmain.c'`; then echo shar: \"'./Lib/simpmain.c'\" unpacked with wrong size! fi # end of './Lib/simpmain.c' fi echo shar: End of archive 3 \(of 4\). cp /dev/null ark3isdone MISSING="" for I in 1 2 3 4 ; do if test ! -f ark${I}isdone ; then MISSING="${MISSING} ${I}" fi done if test "${MISSING}" = "" ; then echo You have unpacked all 4 archives. rm -f ark[1-9]isdone else echo You still need to unpack the following archives: echo " " ${MISSING} fi ## End of shell archive. exit 0