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Fix some segfaults and add function to update single atoms

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Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
This commit is contained in:
Rafael Ravedutti
2022-01-27 03:07:31 +01:00
parent aa0f4048d0
commit a119fcdfdd
5 changed files with 225 additions and 160 deletions
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9
gromacs/includes/neighbor.h
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@@ -34,10 +34,11 @@ typedef struct {
} Neighbor;
extern void initNeighbor(Neighbor*, Parameter*);
extern void setupNeighbor(Parameter*);
extern void setupNeighbor(Parameter*, Atom*);
extern void binatoms(Atom*);
extern void buildNeighbor(Parameter*, Atom*, Neighbor*);
extern void buildNeighbor(Atom*, Neighbor*);
extern void sortAtom(Atom*);
extern void buildClusters(Parameter*, Atom*);
extern void binGhostClusters(Parameter*, Atom*);
extern void buildClusters(Atom*);
extern void binClusters(Atom*);
extern void updateSingleAtoms(Atom*);
#endif