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apply some more of LAMMPS' programming style guidelines and improve errors

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This commit is contained in:
Axel Kohlmeyer
2025-01-08 20:52:57 -05:00
parent 6a363d441b
commit 1032c94c9f
1 changed files with 16 additions and 22 deletions
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38
src/MISC/fix_imd.cpp
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@ -454,29 +454,31 @@ struct commdata {
MPI_Datatype MPI_CommData;
/***************************************************************
* create class and parse arguments in LAMMPS script. Syntax:
* fix ID group-ID imd <imd_port> [trate <imd_trate>] [version (2|3)] [unwrap (on|off)] [fscale <imd_fscale>] [time (on|off)] [box (on|off)] [coordinates (on|off)] [velocities (on|off)] [forces (on|off)]
* create class and parse arguments in LAMMPS script.
***************************************************************/
FixIMD::FixIMD(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg)
Fix(lmp, narg, arg), localsock(nullptr), clientsock(nullptr), coord_data(nullptr),
vel_data(nullptr), force_data(nullptr), idmap(nullptr), rev_idmap(nullptr),
recv_force_buf(nullptr), imdsinfo(nullptr), msgdata(nullptr)
{
if (narg < 4)
error->all(FLERR,"Illegal fix imd command");
if (narg < 4) utils::missing_cmd_args(FLERR, "fix imd", error);
imd_port = utils::inumeric(FLERR,arg[3],false,lmp);
if (imd_port < 1024)
error->all(FLERR,"Illegal fix imd parameter: port < 1024");
if (imd_port < 1024) error->all(FLERR,"Illegal fix imd parameter: port < 1024");
/* default values for optional flags */
imd_version = 2;
imd_version = 2;
unwrap_flag = 0;
nowait_flag = 0;
connect_msg = 1;
imd_fscale = 1.0;
imd_trate = 1;
/* IMDv3-only flags. Aren't stored as class attributes since they're converted into IMDSessionInfo */
// IMDv3-only flags.
// Aren't stored as class attributes since they're converted into IMDSessionInfo
int time_flag = 1;
int box_flag = 1;
int coord_flag = 1;
@ -507,17 +509,17 @@ FixIMD::FixIMD(LAMMPS *lmp, int narg, char **arg) :
} else if (0 == strcmp(arg[iarg], "forces")) {
force_flag = utils::logical(FLERR, arg[iarg+1], false, lmp);
} else {
error->all(FLERR,"Unknown fix imd parameter");
error->all(FLERR,"Unknown fix imd parameter: {}", arg[iarg]);
}
++iarg; ++iarg;
}
/* sanity check on parameters */
if (imd_trate < 1)
error->all(FLERR,"Illegal fix imd parameter. trate < 1.");
error->all(FLERR,"Illegal fix imd trate parameter. trate < 1.");
if (imd_version != 2 && imd_version != 3)
error->all(FLERR,"Illegal fix imd parameter. version != 2 or 3.");
error->all(FLERR,"Illegal fix imd version parameter: version != 2 or 3.");
imdsinfo = new IMDSessionInfo;
@ -553,19 +555,11 @@ FixIMD::FixIMD(LAMMPS *lmp, int narg, char **arg) :
MPI_Comm_rank(world,&me);
/* initialize various imd state variables. */
clientsock = nullptr;
localsock = nullptr;
nlevels_respa = 0;
imd_inactive = 0;
imd_terminate = 0;
imd_forces = 0;
recv_force_buf = nullptr;
maxbuf = 0;
coord_data = nullptr;
vel_data = nullptr;
force_data = nullptr;
idmap = nullptr;
rev_idmap = nullptr;
if (imd_version == 3) {
msglen = 0;
@ -673,8 +667,8 @@ FixIMD::~FixIMD()
imdsock_destroy(clientsock);
imdsock_shutdown(localsock);
imdsock_destroy(localsock);
clientsock=nullptr;
localsock=nullptr;
clientsock = nullptr;
localsock = nullptr;
}
/* ---------------------------------------------------------------------- */