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

some more formatting and programming style improvements

Browse Source
This commit is contained in:
Axel Kohlmeyer
2023-06-14 03:40:38 -04:00
parent 494341ba48
commit dfd384eeff
1 changed files with 8 additions and 10 deletions
Download Patch File Download Diff File Expand all files Collapse all files

18
src/REPLICA/fix_pimd_langevin.cpp
View File

@ -67,13 +67,12 @@ static std::map<int, std::string> Ensembles{{NVE, "NVE"}, {NVT, "NVT"}, {NPH, "N
FixPIMDLangevin::FixPIMDLangevin(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg), mass(nullptr), plansend(nullptr), planrecv(nullptr), tagsend(nullptr),
tagrecv(nullptr), bufsend(nullptr), bufrecv(nullptr), bufbeads(nullptr), bufsorted(nullptr),
bufsortedall(nullptr), outsorted(nullptr), buftransall(nullptr), bufsendall(nullptr),
bufrecvall(nullptr), tagsendall(nullptr), tagrecvall(nullptr), counts(nullptr),
bufsortedall(nullptr), outsorted(nullptr), buftransall(nullptr), tagsendall(nullptr),
tagrecvall(nullptr), bufsendall(nullptr), bufrecvall(nullptr), counts(nullptr),
displacements(nullptr), lam(nullptr), M_x2xp(nullptr), M_xp2x(nullptr), M_f2fp(nullptr),
M_fp2f(nullptr), modeindex(nullptr), tau_k(nullptr), c1_k(nullptr), c2_k(nullptr),
_omega_k(nullptr), Lan_s(nullptr), Lan_c(nullptr), , random(nullptr), xc(nullptr),
xcall(nullptr), x_unwrap(nullptr), id_pe(nullptr), id_press(nullptr), c_pe(nullptr),
c_press(nullptr)
_omega_k(nullptr), Lan_s(nullptr), Lan_c(nullptr), random(nullptr), xc(nullptr), xcall(nullptr),
x_unwrap(nullptr), id_pe(nullptr), id_press(nullptr), c_pe(nullptr), c_press(nullptr)
{
restart_global = 1;
time_integrate = 1;
@ -126,10 +125,9 @@ FixPIMDLangevin::FixPIMDLangevin(LAMMPS *lmp, int narg, char **arg) :
else if (strcmp(arg[i + 1], "baoab") == 0)
integrator = BAOAB;
else
error->universe_all(
FLERR,
"Unknown integrator parameter for fix pimd/langevin. Only obabo and baoab "
"integrators are supported!");
error->universe_all(FLERR,
"Unknown integrator parameter for fix pimd/langevin. Only obabo and "
"baoab integrators are supported!");
} else if (strcmp(arg[i], "ensemble") == 0) {
if (strcmp(arg[i + 1], "nve") == 0) {
ensemble = NVE;
@ -273,7 +271,7 @@ FixPIMDLangevin::FixPIMDLangevin(LAMMPS *lmp, int narg, char **arg) :
fixedpoint[0] = 0.5 * (domain->boxlo[0] + domain->boxhi[0]);
fixedpoint[1] = 0.5 * (domain->boxlo[1] + domain->boxhi[1]);
fixedpoint[2] = 0.5 * (domain->boxlo[2] + domain->boxhi[2]);
if (pstat_flag) { p_hydro = (p_target[0] + p_target[1] + p_target[2]) / pdim; }
if (pstat_flag) p_hydro = (p_target[0] + p_target[1] + p_target[2]) / pdim;
// initialize Marsaglia RNG with processor-unique seed