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Merge branch 'develop' of https://github.com/lammps/lammps into coo_opt

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Stan Moore
2022-05-06 13:24:14 -06:00
parent e3c9d7936b bd373d6038
commit 6432660bc9
4707 changed files with 397648 additions and 526744 deletions
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33
src/compute_orientorder_atom.h
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@ -27,11 +27,11 @@ namespace LAMMPS_NS {
class ComputeOrientOrderAtom : public Compute {
public:
ComputeOrientOrderAtom(class LAMMPS *, int, char **);
~ComputeOrientOrderAtom();
virtual void init();
void init_list(int, class NeighList *);
virtual void compute_peratom();
double memory_usage();
~ComputeOrientOrderAtom() override;
void init() override;
void init_list(int, class NeighList *) override;
void compute_peratom() override;
double memory_usage() override;
double cutsq;
int iqlcomp, qlcomp, qlcompflag, wlflag, wlhatflag;
int *qlist;
@ -51,7 +51,6 @@ class ComputeOrientOrderAtom : public Compute {
void select3(int, int, double *, int *, double **);
void calc_boop(double **rlist, int numNeighbors, double qn[], int nlist[], int nnlist);
double dist(const double r[]);
double polar_prefactor(int, int, double);
double associated_legendre(int, int, double);
@ -68,25 +67,3 @@ class ComputeOrientOrderAtom : public Compute {
#endif
#endif
/* ERROR/WARNING messages:
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Compute orientorder/atom requires a pair style be defined
Self-explanatory.
E: Compute orientorder/atom cutoff is longer than pairwise cutoff
Cannot compute order parameter beyond cutoff.
W: More than one compute orientorder/atom
It is not efficient to use compute orientorder/atom more than once.
*/