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use portable functions from platform and utils namespaces

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This commit is contained in:
Axel Kohlmeyer
2021-10-07 12:22:16 -04:00
parent c8ff66e07f
commit a818be585d
6 changed files with 49 additions and 58 deletions
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29
src/COLVARS/fix_colvars.cpp
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@ -303,7 +303,7 @@ FixColvars::FixColvars(LAMMPS *lmp, int narg, char **arg) :
me = comm->me;
root2root = MPI_COMM_NULL;
conf_file = strdup(arg[3]);
conf_file = utils::strdup(arg[3]);
rng_seed = 1966;
unwrap_flag = 1;
@ -319,22 +319,22 @@ FixColvars::FixColvars(LAMMPS *lmp, int narg, char **arg) :
error->all(FLERR,"Missing argument to keyword");
if (0 == strcmp(arg[iarg], "input")) {
inp_name = strdup(arg[iarg+1]);
inp_name = utils::strdup(arg[iarg+1]);
} else if (0 == strcmp(arg[iarg], "output")) {
out_name = strdup(arg[iarg+1]);
out_name = utils::strdup(arg[iarg+1]);
} else if (0 == strcmp(arg[iarg], "seed")) {
rng_seed = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
} else if (0 == strcmp(arg[iarg], "unwrap")) {
unwrap_flag = utils::logical(FLERR,arg[iarg+1],false,lmp);
} else if (0 == strcmp(arg[iarg], "tstat")) {
tmp_name = strdup(arg[iarg+1]);
tmp_name = utils::strdup(arg[iarg+1]);
} else {
error->all(FLERR,"Unknown fix colvars parameter");
}
++iarg; ++iarg;
}
if (!out_name) out_name = strdup("out");
if (!out_name) out_name = utils::strdup("out");
/* initialize various state variables. */
tstat_id = -1;
@ -359,10 +359,10 @@ FixColvars::FixColvars(LAMMPS *lmp, int narg, char **arg) :
FixColvars::~FixColvars()
{
memory->sfree(conf_file);
memory->sfree(inp_name);
memory->sfree(out_name);
memory->sfree(tmp_name);
delete[] conf_file;
delete[] inp_name;
delete[] out_name;
delete[] tmp_name;
memory->sfree(comm_buf);
if (proxy) {
@ -430,17 +430,15 @@ void FixColvars::one_time_init()
// create and initialize the colvars proxy
if (me == 0) {
if (screen) fputs("colvars: Creating proxy instance\n",screen);
if (logfile) fputs("colvars: Creating proxy instance\n",logfile);
utils::logmesg(lmp,"colvars: Creating proxy instance\n");
#ifdef LAMMPS_BIGBIG
if (screen) fputs("colvars: cannot handle atom ids > 2147483647\n",screen);
if (logfile) fputs("colvars: cannot handle atom ids > 2147483647\n",logfile);
utils::logmesg(lmp,"colvars: cannot handle atom ids > 2147483647\n");
#endif
if (inp_name) {
if (strcmp(inp_name,"NULL") == 0) {
memory->sfree(inp_name);
delete[] inp_name;
inp_name = nullptr;
}
}
@ -458,8 +456,7 @@ void FixColvars::one_time_init()
}
}
proxy = new colvarproxy_lammps(lmp,inp_name,out_name,
rng_seed,t_target,root2root);
proxy = new colvarproxy_lammps(lmp,inp_name,out_name,rng_seed,t_target,root2root);
proxy->init(conf_file);
num_coords = (proxy->modify_atom_positions()->size());