moebiusband/MD-Bench
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Pre-compute masks in the same way as in the master branch

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Signed-off-by: Rafael Ravedutti <rafaelravedutti@gmail.com>
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Rafael Ravedutti
2023-03-28 17:32:42 +02:00
parent a86d214c73
commit 965fda3879
4 changed files with 67 additions and 35 deletions
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gromacs/includes/atom.h
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@@ -124,9 +124,11 @@ typedef struct {
MD_UINT *exclusion_filter;
MD_FLOAT *diagonal_4xn_j_minus_i;
MD_FLOAT *diagonal_2xnn_j_minus_i;
unsigned int masks_2xnn[8];
} Atom;
extern void initAtom(Atom*);
extern void initMasks(Atom*);
extern void createAtom(Atom*, Parameter*);
extern int readAtom(Atom*, Parameter*);
extern int readAtom_pdb(Atom*, Parameter*);