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streamline writeMatrix function

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This commit is contained in:
Sebastian Hütter
2019-03-06 13:49:25 +01:00
parent d30e69e871
commit bb8398b22b
1 changed files with 10 additions and 14 deletions
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24
src/USER-PHONON/dynamical_matrix.cpp
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@ -319,28 +319,24 @@ void DynamicalMatrix::calculateMatrix()
void DynamicalMatrix::writeMatrix(double **dynmat)
{
if (me != 0 || fp == NULL) return;
if (me != 0 || !fp)
return;
// print file comment lines
if (!binaryflag && fp) {
clearerr(fp);
clearerr(fp);
if (binaryflag) {
for (int i=0; i<3; i++)
fwrite(dynmat[i], sizeof(double), dynlen, fp);
if (ferror(fp))
error->one(FLERR, "Error writing to binary file");
} else {
for (int i = 0; i < 3; i++) {
for (bigint j = 0; j < dynlen; j++) {
if ((j+1)%3==0) fprintf(fp, "%4.8f\n", dynmat[i][j]);
else fprintf(fp, "%4.8f ",dynmat[i][j]);
}
}
}
if (ferror(fp))
error->one(FLERR,"Error writing to file");
if (binaryflag && fp) {
clearerr(fp);
for (int i=0; i<3; i++)
fwrite(dynmat[i], sizeof(double), dynlen, fp);
if (ferror(fp))
error->one(FLERR, "Error writing to binary file");
error->one(FLERR,"Error writing to file");
}
}