labels: introduce framework for multiple data files
subsequent data files merge types with first starting with support for selected atom types sections, will attach small example to PR
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@ -182,17 +182,15 @@ void WriteData::write(const std::string &file)
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}
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// proc 0 writes header, ntype-length arrays, force fields
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// label map must come before coeffs
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if (me == 0) {
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header();
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atom->lmap->write_data(fp); // NOTE: always write for now, for testing
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type_arrays();
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if (coeffflag) force_fields();
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}
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// label map before Atoms, Bonds, etc.
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if (me == 0) atom->lmap->write_data(fp); // NOTE: always write for now, for testing
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// per atom info in Atoms and Velocities sections
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if (natoms) atoms();
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