ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

change virial_atom to virial_peratom

Browse Source
This commit is contained in:
Plimpton
2021-01-21 12:00:16 -07:00
parent 6e3b9307a4
commit 2c1b6adce3
8 changed files with 12 additions and 31 deletions
Download Patch File Download Diff File Expand all files Collapse all files

25
src/modify.cpp
View File

@ -1666,25 +1666,6 @@ void Modify::list_init_energy_couple(int &n, int *&list)
if (fix[i]->ecouple_flag) list[n++] = i;
}
/* ----------------------------------------------------------------------
create list of fix indices for fixes that compute peratom energy
only added to list if fix has energy_atom_flag and thermo_energy set
------------------------------------------------------------------------- */
void Modify::list_init_energy_atom(int &n, int *&list)
{
delete [] list;
n = 0;
for (int i = 0; i < nfix; i++)
if (fix[i]->energy_atom_flag && fix[i]->thermo_energy) n++;
list = new int[n];
n = 0;
for (int i = 0; i < nfix; i++)
if (fix[i]->energy_atom_flag && fix[i]->thermo_energy) list[n++] = i;
}
/* ----------------------------------------------------------------------
create list of fix indices for fixes that compute global energy
only added to list if fix has energy_global_flag and thermo_energy set
@ -1706,7 +1687,7 @@ void Modify::list_init_energy_global(int &n, int *&list)
/* ----------------------------------------------------------------------
create list of fix indices for fixes that compute peratom energy
only added to list if fix has energy_atom_flag and thermo_energy set
only added to list if fix has energy_peratom_flag and thermo_energy set
------------------------------------------------------------------------- */
void Modify::list_init_energy_atom(int &n, int *&list)
@ -1715,12 +1696,12 @@ void Modify::list_init_energy_atom(int &n, int *&list)
n = 0;
for (int i = 0; i < nfix; i++)
if (fix[i]->energy_atom_flag && fix[i]->thermo_energy) n++;
if (fix[i]->energy_peratom_flag && fix[i]->thermo_energy) n++;
list = new int[n];
n = 0;
for (int i = 0; i < nfix; i++)
if (fix[i]->energy_atom_flag && fix[i]->thermo_energy) list[n++] = i;
if (fix[i]->energy_peratom_flag && fix[i]->thermo_energy) list[n++] = i;
}
/* ----------------------------------------------------------------------