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support for writing data files to fix pitorsion

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This commit is contained in:
Steve Plimpton
2022-03-11 11:12:59 -07:00
parent f7f8deb70b
commit fd980e8fe0
1 changed files with 15 additions and 0 deletions
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15
src/AMOEBA/fix_pitorsion.cpp
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@ -812,8 +812,12 @@ void FixPiTorsion::write_data_section_size(int mth, int &nx, int &ny)
// PiTorsion Coeffs section
// nx = # of PiTorsion types
// ny = 2 columns = PiTorsion type + value
// only proc 0 returns a non-zero nx
} else if (mth == 1) {
if (me == 0) nx = npitorsion_types;
else nx = 0;
ny = 2;
}
}
@ -853,8 +857,17 @@ void FixPiTorsion::write_data_section_pack(int mth, double **buf)
// PiTorsion Coeffs section
// 1st column = pitorsion type
// 2nd column = value
// only proc 0 returns any data
} else if (mth == 1) {
if (me) return;
int n = 0;
for (i = 1; i <= npitorsion_types; i++) {
buf[n][0] = ubuf(i).d;
buf[n][1] = kpit[i];
n += 2;
}
}
}
@ -893,6 +906,8 @@ void FixPiTorsion::write_data_section(int mth, FILE *fp,
// PiTorsion Coeffs section
} else if (mth == 1) {
for (int i = 0; i < n; i++)
fprintf(fp,"%d %g\n",(int) ubuf(buf[i][0]).i,buf[i][1]);
}
}