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replace some numeric constants in Atom and AtomVec classes with enumerators

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This commit is contained in:
Axel Kohlmeyer
2020-09-11 18:44:13 -04:00
parent cdd9d693ad
commit 9d0c3bc665
202 changed files with 539 additions and 530 deletions
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22
src/atom.cpp
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@ -230,7 +230,7 @@ Atom::Atom(LAMMPS *lmp) : Pointers(lmp)
// default atom ID and mapping values
tag_enable = 1;
map_style = map_user = 0;
map_style = map_user = MAP_NONE;
map_tag_max = -1;
map_maxarray = map_nhash = map_nbucket = -1;
@ -666,7 +666,7 @@ void Atom::create_avec(const std::string &style, int narg, char **arg, int trysu
molecular = avec->molecular;
if (molecular && tag_enable == 0)
error->all(FLERR,"Atom IDs must be used for molecular systems");
if (molecular) map_style = 3;
if (molecular != Atom::ATOMIC) map_style = MAP_YES;
}
/* ----------------------------------------------------------------------
@ -1665,7 +1665,7 @@ void Atom::data_fix_compute_variable(int nprev, int nnew)
void Atom::allocate_type_arrays()
{
if (avec->mass_type) {
if (avec->mass_type == AtomVec::PER_TYPE) {
mass = new double[ntypes+1];
mass_setflag = new int[ntypes+1];
for (int itype = 1; itype <= ntypes; itype++) mass_setflag[itype] = 0;
@ -2214,7 +2214,7 @@ void Atom::add_callback(int flag)
// sorting is required in cases where fixes were replaced as it ensures atom
// data is read/written/transfered in the same order that fixes are called
if (flag == 0) {
if (flag == GROW) {
if (nextra_grow == nextra_grow_max) {
nextra_grow_max += DELTA;
memory->grow(extra_grow,nextra_grow_max,"atom:extra_grow");
@ -2222,7 +2222,7 @@ void Atom::add_callback(int flag)
extra_grow[nextra_grow] = ifix;
nextra_grow++;
std::sort(extra_grow, extra_grow + nextra_grow);
} else if (flag == 1) {
} else if (flag == RESTART) {
if (nextra_restart == nextra_restart_max) {
nextra_restart_max += DELTA;
memory->grow(extra_restart,nextra_restart_max,"atom:extra_restart");
@ -2230,7 +2230,7 @@ void Atom::add_callback(int flag)
extra_restart[nextra_restart] = ifix;
nextra_restart++;
std::sort(extra_restart, extra_restart + nextra_restart);
} else if (flag == 2) {
} else if (flag == BORDER) {
if (nextra_border == nextra_border_max) {
nextra_border_max += DELTA;
memory->grow(extra_border,nextra_border_max,"atom:extra_border");
@ -2255,7 +2255,7 @@ void Atom::delete_callback(const char *id, int flag)
// compact the list of callbacks
if (flag == 0) {
if (flag == GROW) {
int match;
for (match = 0; match < nextra_grow; match++)
if (extra_grow[match] == ifix) break;
@ -2265,7 +2265,7 @@ void Atom::delete_callback(const char *id, int flag)
extra_grow[i] = extra_grow[i+1];
nextra_grow--;
} else if (flag == 1) {
} else if (flag == RESTART) {
int match;
for (match = 0; match < nextra_restart; match++)
if (extra_restart[match] == ifix) break;
@ -2275,7 +2275,7 @@ void Atom::delete_callback(const char *id, int flag)
extra_restart[i] = extra_restart[i+1];
nextra_restart--;
} else if (flag == 2) {
} else if (flag == BORDER) {
int match;
for (match = 0; match < nextra_border; match++)
if (extra_border[match] == ifix) break;
@ -2591,9 +2591,9 @@ bigint Atom::memory_usage()
bigint bytes = avec->memory_usage();
bytes += max_same*sizeof(int);
if (map_style == 1)
if (map_style == MAP_ARRAY)
bytes += memory->usage(map_array,map_maxarray);
else if (map_style == 2) {
else if (map_style == MAP_HASH) {
bytes += map_nbucket*sizeof(int);
bytes += map_nhash*sizeof(HashElem);
}