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change all function ptrs and 2 example dump files

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This commit is contained in:
Steve Plimpton
2024-06-21 09:23:04 -06:00
parent 7dae9c05ba
commit fc539b46ea
3 changed files with 82 additions and 21 deletions
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95
src/dump_custom.cpp
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@ -240,7 +240,7 @@ DumpCustom::~DumpCustom()
void DumpCustom::init_style()
{
// assemble ITEMS: column string from defaults and user values
// assemble ITEMS column string from defaults and user values
delete[] columns;
std::string combined;
@ -312,7 +312,68 @@ void DumpCustom::init_style()
else if (buffer_flag == 1) write_choice = &DumpCustom::write_string;
else write_choice = &DumpCustom::write_lines;
// if triclinic_general = 1, change any affected pack_choice function ptrs
// triclinic_general can be toggled by dump_modify before or between run
// change any affected pack_choice function ptrs
if (triclinic_general == 0) {
for (int n = 0; n < size_one; n++) {
if (pack_choice[n] == &DumpCustom::pack_x_triclinic_general)
pack_choice[n] = &DumpCustom::pack_x;
else if (pack_choice[n] == &DumpCustom::pack_y_triclinic_general)
pack_choice[n] = &DumpCustom::pack_y;
else if (pack_choice[n] == &DumpCustom::pack_z_triclinic_general)
pack_choice[n] = &DumpCustom::pack_z;
else if (pack_choice[n] == &DumpCustom::pack_xu_triclinic_general) {
if (domain->triclinic) pack_choice[n] = &DumpCustom::pack_xu_triclinic;
else pack_choice[n] == &DumpCustom::pack_xu;
} else if (pack_choice[n] == &DumpCustom::pack_yu_triclinic_general) {
if (domain->triclinic) pack_choice[n] = &DumpCustom::pack_yu_triclinic;
else pack_choice[n] == &DumpCustom::pack_yu;
} else if (pack_choice[n] == &DumpCustom::pack_zu_triclinic_general) {
if (domain->triclinic) pack_choice[n] = &DumpCustom::pack_zu_triclinic;
else pack_choice[n] == &DumpCustom::pack_zu;
}
else if (pack_choice[n] == &DumpCustom::pack_vx_triclinic_general)
pack_choice[n] = &DumpCustom::pack_vx;
else if (pack_choice[n] == &DumpCustom::pack_vy_triclinic_general)
pack_choice[n] = &DumpCustom::pack_vy;
else if (pack_choice[n] == &DumpCustom::pack_vz_triclinic_general)
pack_choice[n] = &DumpCustom::pack_vz;
else if (pack_choice[n] == &DumpCustom::pack_fx_triclinic_general)
pack_choice[n] = &DumpCustom::pack_fx;
else if (pack_choice[n] == &DumpCustom::pack_fy_triclinic_general)
pack_choice[n] = &DumpCustom::pack_fy;
else if (pack_choice[n] == &DumpCustom::pack_fz_triclinic_general)
pack_choice[n] = &DumpCustom::pack_fz;
else if (pack_choice[n] == &DumpCustom::pack_mux_triclinic_general)
pack_choice[n] = &DumpCustom::pack_mux;
else if (pack_choice[n] == &DumpCustom::pack_muy_triclinic_general)
pack_choice[n] = &DumpCustom::pack_muy;
else if (pack_choice[n] == &DumpCustom::pack_muz_triclinic_general)
pack_choice[n] = &DumpCustom::pack_muz;
else if (pack_choice[n] == &DumpCustom::pack_omegax_triclinic_general)
pack_choice[n] = &DumpCustom::pack_omegax;
else if (pack_choice[n] == &DumpCustom::pack_omegay_triclinic_general)
pack_choice[n] = &DumpCustom::pack_omegay;
else if (pack_choice[n] == &DumpCustom::pack_omegaz_triclinic_general)
pack_choice[n] = &DumpCustom::pack_omegaz;
else if (pack_choice[n] == &DumpCustom::pack_angmomx_triclinic_general)
pack_choice[n] = &DumpCustom::pack_angmomx;
else if (pack_choice[n] == &DumpCustom::pack_angmomy_triclinic_general)
pack_choice[n] = &DumpCustom::pack_angmomy;
else if (pack_choice[n] == &DumpCustom::pack_angmomz_triclinic_general)
pack_choice[n] = &DumpCustom::pack_angmomz;
else if (pack_choice[n] == &DumpCustom::pack_tqx_triclinic_general)
pack_choice[n] = &DumpCustom::pack_tqx;
else if (pack_choice[n] == &DumpCustom::pack_tqy_triclinic_general)
pack_choice[n] = &DumpCustom::pack_tqy;
else if (pack_choice[n] == &DumpCustom::pack_tqz_triclinic_general)
pack_choice[n] = &DumpCustom::pack_tqz;
}
}
if (triclinic_general == 1) {
for (int n = 0; n < size_one; n++) {
@ -322,12 +383,6 @@ void DumpCustom::init_style()
pack_choice[n] = &DumpCustom::pack_y_triclinic_general;
else if (pack_choice[n] == &DumpCustom::pack_z)
pack_choice[n] = &DumpCustom::pack_z_triclinic_general;
else if (pack_choice[n] == &DumpCustom::pack_xs)
pack_choice[n] = &DumpCustom::pack_xs_triclinic_general;
else if (pack_choice[n] == &DumpCustom::pack_ys)
pack_choice[n] = &DumpCustom::pack_ys_triclinic_general;
else if (pack_choice[n] == &DumpCustom::pack_zs)
pack_choice[n] = &DumpCustom::pack_zs_triclinic_general;
else if (pack_choice[n] == &DumpCustom::pack_xu ||
pack_choice[n] == &DumpCustom::pack_xu_triclinic)
pack_choice[n] = &DumpCustom::pack_xu_triclinic_general;
@ -357,7 +412,13 @@ void DumpCustom::init_style()
pack_choice[n] = &DumpCustom::pack_muy_triclinic_general;
else if (pack_choice[n] == &DumpCustom::pack_muz)
pack_choice[n] = &DumpCustom::pack_muz_triclinic_general;
else if (pack_choice[n] == &DumpCustom::pack_omegax)
pack_choice[n] = &DumpCustom::pack_omegax_triclinic_general;
else if (pack_choice[n] == &DumpCustom::pack_omegay)
pack_choice[n] = &DumpCustom::pack_omegay_triclinic_general;
else if (pack_choice[n] == &DumpCustom::pack_omegaz)
pack_choice[n] = &DumpCustom::pack_omegaz_triclinic_general;
else if (pack_choice[n] == &DumpCustom::pack_angmomx)
pack_choice[n] = &DumpCustom::pack_angmomx_triclinic_general;
else if (pack_choice[n] == &DumpCustom::pack_angmomy)
@ -1412,12 +1473,15 @@ int DumpCustom::parse_fields(int narg, char **arg)
pack_choice[iarg] = &DumpCustom::pack_z;
vtype[iarg] = Dump::DOUBLE;
} else if (strcmp(arg[iarg],"xs") == 0) {
pack_choice[iarg] = &DumpCustom::pack_xs;
if (domain->triclinic) pack_choice[iarg] = &DumpCustom::pack_xs_triclinic;
else pack_choice[iarg] = &DumpCustom::pack_xs;
vtype[iarg] = Dump::DOUBLE;
} else if (strcmp(arg[iarg],"ys") == 0) {
pack_choice[iarg] = &DumpCustom::pack_ys;
if (domain->triclinic) pack_choice[iarg] = &DumpCustom::pack_ys_triclinic;
else pack_choice[iarg] = &DumpCustom::pack_ys;
vtype[iarg] = Dump::DOUBLE;
} else if (strcmp(arg[iarg],"zs") == 0) {
if (domain->triclinic) pack_choice[iarg] = &DumpCustom::pack_zs_triclinic;
pack_choice[iarg] = &DumpCustom::pack_zs;
vtype[iarg] = Dump::DOUBLE;
} else if (strcmp(arg[iarg],"xu") == 0) {
@ -1514,20 +1578,17 @@ int DumpCustom::parse_fields(int narg, char **arg)
} else if (strcmp(arg[iarg],"omegax") == 0) {
if (!atom->omega_flag)
error->all(FLERR,"Dumping an atom property that isn't allocated");
if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_omegax_triclinic_general;
else pack_choice[iarg] = &DumpCustom::pack_omegax;
pack_choice[iarg] = &DumpCustom::pack_omegax;
vtype[iarg] = Dump::DOUBLE;
} else if (strcmp(arg[iarg],"omegay") == 0) {
if (!atom->omega_flag)
error->all(FLERR,"Dumping an atom property that isn't allocated");
if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_omegay_triclinic_general;
else pack_choice[iarg] = &DumpCustom::pack_omegay;
pack_choice[iarg] = &DumpCustom::pack_omegay;
vtype[iarg] = Dump::DOUBLE;
} else if (strcmp(arg[iarg],"omegaz") == 0) {
if (!atom->omega_flag)
error->all(FLERR,"Dumping an atom property that isn't allocated");
if (triclinic_general) pack_choice[iarg] = &DumpCustom::pack_omegaz_triclinic_general;
else pack_choice[iarg] = &DumpCustom::pack_omegaz;
pack_choice[iarg] = &DumpCustom::pack_omegaz;
vtype[iarg] = Dump::DOUBLE;
} else if (strcmp(arg[iarg],"angmomx") == 0) {