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remove more unused code and structs

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This commit is contained in:
Axel Kohlmeyer
2021-04-21 01:29:48 -04:00
parent d2008aa362
commit 82ecfabe22
4 changed files with 2 additions and 47 deletions
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2
src/USER-REAXC/pair_reaxc.cpp
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@ -758,8 +758,6 @@ double PairReaxC::memory_usage()
bytes += (double)2.0 * api->lists->n * sizeof(int);
bytes += (double)api->lists->num_intrs * sizeof(three_body_interaction_data);
bytes += (double)api->lists->num_intrs * sizeof(bond_data);
bytes += (double)api->lists->num_intrs * sizeof(dbond_data);
bytes += (double)api->lists->num_intrs * sizeof(dDelta_data);
bytes += (double)api->lists->num_intrs * sizeof(far_neighbor_data);
bytes += (double)api->lists->num_intrs * sizeof(hbond_data);

29
src/USER-REAXC/reaxc_list.cpp
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@ -46,11 +46,6 @@ namespace ReaxFF {
l->type = type;
switch(l->type) {
case TYP_VOID:
if (l->select.v) sfree(l->error_ptr, l->select.v, "list:v");
l->select.v = (void*) smalloc(l->error_ptr, (rc_bigint) num_intrs * sizeof(void*), "list:v");
break;
case TYP_THREE_BODY:
if (l->select.three_body_list) sfree(l->error_ptr, l->select.three_body_list,"list:three_bodies");
l->select.three_body_list = (three_body_interaction_data*)
@ -64,18 +59,6 @@ namespace ReaxFF {
smalloc(l->error_ptr, (rc_bigint) num_intrs * sizeof(bond_data), "list:bonds");
break;
case TYP_DBO:
if (l->select.dbo_list) sfree(l->error_ptr, l->select.dbo_list,"list:dbonds");
l->select.dbo_list = (dbond_data*)
smalloc(l->error_ptr, (rc_bigint) num_intrs * sizeof(dbond_data), "list:dbonds");
break;
case TYP_DDELTA:
if (l->select.dDelta_list) sfree(l->error_ptr, l->select.dDelta_list,"list:dDeltas");
l->select.dDelta_list = (dDelta_data*)
smalloc(l->error_ptr, (rc_bigint) num_intrs * sizeof(dDelta_data), "list:dDeltas");
break;
case TYP_FAR_NEIGHBOR:
if (l->select.far_nbr_list) sfree(l->error_ptr, l->select.far_nbr_list,"list:far_nbrs");
l->select.far_nbr_list = (far_neighbor_data*)
@ -105,10 +88,6 @@ namespace ReaxFF {
l->end_index = nullptr;
switch(l->type) {
case TYP_VOID:
sfree(l->error_ptr, l->select.v, "list:v");
l->select.v = nullptr;
break;
case TYP_HBOND:
sfree(l->error_ptr, l->select.hbond_list, "list:hbonds");
l->select.hbond_list = nullptr;
@ -121,14 +100,6 @@ namespace ReaxFF {
sfree(l->error_ptr, l->select.bond_list, "list:bonds");
l->select.bond_list = nullptr;
break;
case TYP_DBO:
sfree(l->error_ptr, l->select.dbo_list, "list:dbos");
l->select.dbo_list = nullptr;
break;
case TYP_DDELTA:
sfree(l->error_ptr, l->select.dDelta_list, "list:dDeltas");
l->select.dDelta_list = nullptr;
break;
case TYP_THREE_BODY:
sfree(l->error_ptr, l->select.three_body_list, "list:three_bodies");
l->select.three_body_list = nullptr;

5
src/USER-REAXC/reaxff_defs.h
View File

@ -59,9 +59,8 @@
namespace ReaxFF
{
/******************* ENUMERATORS *************************/
enum lists { BONDS, THREE_BODIES, HBONDS, FAR_NBRS, LIST_N };
enum interactions {TYP_VOID, TYP_BOND, TYP_THREE_BODY,
TYP_HBOND, TYP_FAR_NEIGHBOR, TYP_DBO, TYP_DDELTA, TYP_N};
enum {BONDS, THREE_BODIES, HBONDS, FAR_NBRS, LIST_N};
enum {TYP_BOND, TYP_THREE_BODY, TYP_HBOND, TYP_FAR_NEIGHBOR, TYP_N};
}
#endif

13
src/USER-REAXC/reaxff_types.h
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@ -293,16 +293,6 @@ namespace ReaxFF
far_neighbor_data *ptr;
};
struct dDelta_data {
int wrt;
rvec dVal;
};
struct dbond_data {
int wrt;
rvec dBO, dBOpi, dBOpi2;
};
struct bond_order_data {
double BO, BO_s, BO_pi, BO_pi2;
double Cdbo, Cdbopi, Cdbopi2;
@ -372,11 +362,8 @@ namespace ReaxFF
union list_type
{
void *v;
three_body_interaction_data *three_body_list;
bond_data *bond_list;
dbond_data *dbo_list;
dDelta_data *dDelta_list;
far_neighbor_data *far_nbr_list;
hbond_data *hbond_list;
};