#include <vatom.h>
Data Fields | |
| double | position [3] |
| double | radius |
| double | charge |
| double | partID |
| int | id |
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Atomic charge |
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Atomic ID; this should be a unique non-negative integer assigned based on the index of the atom in a Valist atom array |
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Partition value for assigning atoms to particular processors and/or partitions |
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Atomic position |
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Atomic radius |
1.3.5