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modernize and fix some memory leaks

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This commit is contained in:
Axel Kohlmeyer
2021-09-21 22:03:38 -04:00
parent afccf1933f
commit f2aacca803
1 changed files with 15 additions and 12 deletions
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27
src/MSCG/fix_mscg.cpp
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@ -18,9 +18,6 @@
#include "fix_mscg.h"
#include <cstring>
#include "mscg.h"
#include "atom.h"
#include "comm.h"
#include "domain.h"
@ -35,6 +32,10 @@
#include "update.h"
#include "variable.h"
#include <cstring>
#include "mscg.h"
using namespace LAMMPS_NS;
using namespace FixConst;
@ -49,8 +50,7 @@ FixMSCG::FixMSCG(LAMMPS *lmp, int narg, char **arg) :
me = comm->me;
nprocs = comm->nprocs;
if (nprocs > 1) error->all(FLERR,"Fix mscg does not yet support "
"parallel use via MPI");
if (nprocs > 1) error->all(FLERR,"Fix mscg does not yet support parallel use via MPI");
if (sizeof(tagint) != sizeof(smallint))
error->all(FLERR,"Fix mscg must be used with 32-bit atom IDs");
@ -89,23 +89,23 @@ FixMSCG::FixMSCG(LAMMPS *lmp, int narg, char **arg) :
name_flag = 1;
for (int i = 0; i < ntypes; i++) {
iarg += 1;
std::string str = arg[iarg];
type_names[i] = strcat(strdup(str.c_str()),"\0");
delete[] type_names[i];
type_names[i] = utils::strdup(arg[iarg]);
}
iarg += 1;
} else if (strcmp(arg[iarg],"max") == 0) {
if (iarg+4 > narg) error->all(FLERR,"Illegal fix mscg command");
max_partners_bond = atoi(arg[iarg+1]);
max_partners_angle = atoi(arg[iarg+2]);
max_partners_dihedral = atoi(arg[iarg+3]);
max_partners_bond = utils::inumeric(FLERR,arg[iarg+1],false, lmp);
max_partners_angle = utils::inumeric(FLERR,arg[iarg+2],false, lmp);
max_partners_dihedral = utils::inumeric(FLERR,arg[iarg+3],false, lmp);
iarg += 4;
} else error->all(FLERR,"Illegal fix mscg command");
}
if (name_flag == 0) {
for (int i = 0; i < natoms; i++) {
std::string str = std::to_string(i+1);
type_names[i] = strcat(strdup(str.c_str()),"\0");
delete[] type_names[i];
type_names[i] = utils::strdup(std::to_string(i+1));
}
}
}
@ -114,6 +114,9 @@ FixMSCG::FixMSCG(LAMMPS *lmp, int narg, char **arg) :
FixMSCG::~FixMSCG()
{
int natoms = atom->natoms;
for (int i = 0; i < natoms; i++) delete[] type_names[i];
delete[] type_names;
memory->destroy(f);
}