void AllocArrays ()
{
int k;
AllocMem (mol, nMol, Mol);
AllocMem2 (tCos, fSpaceLimit + 1, nMol, VecR);
AllocMem2 (tSin, fSpaceLimit + 1, nMol, VecR);
AllocMem2 (histRdf, 3, sizeHistRdf, real);
}
void AllocArrays ()
{
int k;
AllocMem (mol, nMol, Mol);
AllocMem (site, nMol * sitesMol, Site);
AllocMem (mSite, sitesMol, MSite);
AllocMem2 (histRdf, 3, sizeHistRdf, real);
}
int main (int argc, char **argv)
{
Prop **diff;
real *tVal;
int j, k, n, nData, nDataSkip, nv, nValDiffuse;
char buff[BUFF_LEN], *bp;
FILE *fp;
if ((fp = fopen (argv[1], "r")) == 0) {
printf ("no file\n");
exit (0);
}
while (1) {
bp = fgets (buff, BUFF_LEN, fp);
if (*bp == CHAR_MINUS) break;
NameVal (nValDiffuse);
}
AllocMem2 (diff, NDIFF, nValDiffuse, Prop);
for (j = 0; j < NDIFF; j ++) {
for (n = 0; n < nValDiffuse; n ++) PropZero (diff[j][n]);
}
AllocMem (tVal, nValDiffuse, real);
nDataSkip = 3;
nv = 0;
nData = 0;
while (1) {
if (! (bp = fgets (buff, BUFF_LEN, fp))) break;
if (! strncmp (bp, txtDiff, strlen (txtDiff))) {
if (++ nData > nDataSkip) {
++ nv;
for (n = 0; n < nValDiffuse; n ++) {
bp = fgets (buff, BUFF_LEN, fp);
tVal[n] = strtod (bp, &bp);
for (j = 0; j < NDIFF; j ++) {
diff[j][n].val = strtod (bp, &bp);
PropAccum (diff[j][n]);
}
}
}
}
}
fclose (fp);
printf ("%d\n", nv);
for (n = 0; n < nValDiffuse; n ++) {
printf ("%9.4f", tVal[n]);
for (j = 0; j < NDIFF; j ++) {
PropAvg (diff[j][n], nv);
printf (" %9.4f %9.4f", PropEst (diff[j][n]));
}
printf ("\n");
}
}
int main (int argc, char **argv)
{
real **sumAcf, **sumAcfSq, *valAcf[3], intAcfSum[3], intAcfSumSq[3],
intAcfTrunc[3], intAcfTruncSq[3], deltaT, fac, x, w;
int nValAcf, k, j, n, nSet, nValInt, stepAcf;
char *bp, buff[BUFF_LEN];
FILE *fp;
nValInt = 280;
if ((fp = fopen (argv[1], "r")) == 0) {
printf ("no file\n");
exit (0);
}
while (1) {
bp = fgets (buff, BUFF_LEN, fp);
if (*bp == CHAR_MINUS) break;
NameVal (deltaT);
NameVal (nValAcf);
NameVal (stepAcf);
}
AllocMem2 (sumAcf, 3, nValAcf, real);
AllocMem2 (sumAcfSq, 3, nValAcf, real);
for (j = 0; j < 3; j ++) {
for (n = 0; n < nValAcf; n ++) sumAcf[j][n] = sumAcfSq[j][n] = 0.;
intAcfSum[j] = intAcfSumSq[j] = 0.;
intAcfTrunc[j] = intAcfTruncSq[j] = 0.;
}
for (j = 0; j < 3; j ++) AllocMem (valAcf[j], nValAcf, real);
nSet = 0;
while (1) {
if (! (bp = fgets (buff, BUFF_LEN, fp))) break;
if (! strncmp (bp, txtAcf, strlen (txtAcf))) {
++ nSet;
for (n = 0; n < nValAcf; n ++) {
bp = fgets (buff, BUFF_LEN, fp);
x = strtod (bp, &bp);
for (j = 0; j < 3; j ++) {
w = strtod (bp, &bp);
valAcf[j][n] = w;
sumAcf[j][n] += w;
sumAcfSq[j][n] += Sqr (w);
}
}
bp = fgets (buff, BUFF_LEN, fp);
bp += strlen (txtintAcf);
for (j = 0; j < 3; j ++) {
w = strtod (bp, &bp);
intAcfSum[j] += w;
intAcfSumSq[j] += Sqr (w);
}
for (j = 0; j < 3; j ++) {
w = Integrate (valAcf[j], nValInt);
intAcfTrunc[j] += w;
intAcfTruncSq[j] += Sqr (w);
}
}
}
fclose (fp);
printf ("%d\n", nSet);
for (j = 0; j < 3; j ++) {
for (n = 0; n < nValAcf; n ++) {
sumAcf[j][n] /= nSet;
sumAcfSq[j][n] = sqrt (sumAcfSq[j][n] / nSet - Sqr (sumAcf[j][n]));
}
}
for (j = 0; j < 3; j ++) {
intAcfSum[j] /= nSet;
intAcfSumSq[j] = sqrt (intAcfSumSq[j] / nSet - Sqr (intAcfSum[j]));
printf ("%9.4f %9.4f %9.4f\n", intAcfSum[j], intAcfSumSq[j],
intAcfSumSq[j] / intAcfSum[j]);
}
for (j = 0; j < 3; j ++) {
intAcfTrunc[j] /= nSet;
intAcfTruncSq[j] = sqrt (intAcfTruncSq[j] / nSet - Sqr (intAcfTrunc[j]));
fac = intAcfSum[j] / Integrate (sumAcf[j], nValAcf);
intAcfTrunc[j] *= fac;
intAcfTruncSq[j] *= fac;
}
printf ("%d\n", nValInt);
for (j = 0; j < 3; j ++) {
printf ("%9.4f %9.4f %9.4f\n", intAcfTrunc[j],
intAcfTruncSq[j], intAcfTruncSq[j] / intAcfTrunc[j]);
}
for (n = 0; n < nValAcf; n ++) {
x = n * stepAcf * deltaT;
printf ("%8.4f", x);
for (j = 0; j < 3; j ++)
printf (" %8.4f %8.4f", sumAcf[j][n], sumAcfSq[j][n]);
printf ("\n");
}
}
