forked from lijiext/lammps
simplify using utils::strdup(), update order of include files
This commit is contained in:
parent
35abca1b40
commit
dfb18caf5a
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@ -1800,14 +1800,8 @@ void PairExp6rxKokkos<DeviceType>::read_file(char *file)
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}
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params[nparams].ispecies = ispecies;
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n = strlen(&atom->dname[ispecies][0]) + 1;
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params[nparams].name = new char[n];
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strcpy(params[nparams].name,&atom->dname[ispecies][0]);
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n = strlen(words[1]) + 1;
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params[nparams].potential = new char[n];
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strcpy(params[nparams].potential,words[1]);
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params[nparams].name = utils::strdup(&atom->dname[ispecies][0]);
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params[nparams].potential = utils::strdup(words[1]);
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if (strcmp(params[nparams].potential,"exp6") == 0) {
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params[nparams].alpha = atof(words[2]);
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params[nparams].epsilon = atof(words[3]);
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@ -1040,25 +1040,19 @@ void PairTableRXKokkos<DeviceType>::coeff(int narg, char **arg)
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nspecies = atom->nspecies_dpd;
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if (nspecies==0) error->all(FLERR,"There are no rx species specified.");
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int n;
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n = strlen(arg[4]) + 1;
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site1 = new char[n];
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strcpy(site1,arg[4]);
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site1 = utils::strdup(arg[4]);
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int ispecies;
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for (ispecies = 0; ispecies < nspecies; ispecies++) {
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for (ispecies = 0; ispecies < nspecies; ispecies++)
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if (strcmp(site1,&atom->dname[ispecies][0]) == 0) break;
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}
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if (ispecies == nspecies && strcmp(site1,"1fluid") != 0)
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error->all(FLERR,"Site1 name not recognized in pair coefficients");
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n = strlen(arg[5]) + 1;
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site2 = new char[n];
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strcpy(site2,arg[5]);
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for (ispecies = 0; ispecies < nspecies; ispecies++) {
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site2 = utils::strdup(arg[5]);
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for (ispecies = 0; ispecies < nspecies; ispecies++)
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if (strcmp(site2,&atom->dname[ispecies][0]) == 0) break;
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}
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if (ispecies == nspecies && strcmp(site2,"1fluid") != 0)
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error->all(FLERR,"Site2 name not recognized in pair coefficients");
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@ -84,10 +84,7 @@ FixLatte::FixLatte(LAMMPS *lmp, int narg, char **arg) :
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error->all(FLERR,"Fix latte does not yet support a LAMMPS calculation "
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"of a Coulomb potential");
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int n = strlen(arg[3]) + 1;
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id_pe = new char[n];
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strcpy(id_pe,arg[3]);
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id_pe = utils::strdup(arg[3]);
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int ipe = modify->find_compute(id_pe);
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if (ipe < 0) error->all(FLERR,"Could not find fix latte compute ID");
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if (modify->compute[ipe]->peatomflag == 0)
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@ -18,30 +18,31 @@
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#include "fix_atom_swap.h"
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#include "angle.h"
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#include "atom.h"
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#include "bond.h"
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#include "comm.h"
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#include "compute.h"
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#include "dihedral.h"
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#include "domain.h"
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#include "error.h"
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#include "fix.h"
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#include "force.h"
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#include "group.h"
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#include "improper.h"
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#include "kspace.h"
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#include "memory.h"
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#include "modify.h"
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#include "neighbor.h"
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#include "pair.h"
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#include "random_park.h"
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#include "region.h"
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#include "update.h"
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#include <cmath>
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#include <cctype>
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#include <cfloat>
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#include <cstring>
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#include "atom.h"
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#include "update.h"
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#include "modify.h"
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#include "fix.h"
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#include "comm.h"
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#include "compute.h"
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#include "group.h"
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#include "domain.h"
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#include "region.h"
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#include "random_park.h"
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#include "force.h"
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#include "pair.h"
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#include "bond.h"
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#include "angle.h"
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#include "dihedral.h"
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#include "improper.h"
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#include "kspace.h"
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#include "memory.h"
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#include "error.h"
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#include "neighbor.h"
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using namespace LAMMPS_NS;
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using namespace FixConst;
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@ -138,9 +139,7 @@ void FixAtomSwap::options(int narg, char **arg)
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iregion = domain->find_region(arg[iarg+1]);
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if (iregion == -1)
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error->all(FLERR,"Region ID for fix atom/swap does not exist");
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int n = strlen(arg[iarg+1]) + 1;
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idregion = new char[n];
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strcpy(idregion,arg[iarg+1]);
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idregion = utils::strdup(arg[iarg+1]);
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regionflag = 1;
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iarg += 2;
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} else if (strcmp(arg[iarg],"ke") == 0) {
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@ -13,27 +13,27 @@
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#include "fix_bond_swap.h"
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#include <cmath>
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#include <cstring>
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#include "atom.h"
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#include "force.h"
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#include "pair.h"
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#include "bond.h"
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#include "angle.h"
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#include "neighbor.h"
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#include "atom.h"
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#include "bond.h"
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#include "citeme.h"
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#include "comm.h"
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#include "compute.h"
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#include "domain.h"
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#include "error.h"
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#include "force.h"
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#include "memory.h"
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#include "modify.h"
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#include "neigh_list.h"
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#include "neigh_request.h"
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#include "comm.h"
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#include "domain.h"
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#include "modify.h"
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#include "compute.h"
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#include "neighbor.h"
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#include "pair.h"
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#include "random_mars.h"
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#include "citeme.h"
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#include "memory.h"
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#include "error.h"
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#include "update.h"
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#include <cmath>
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#include <cstring>
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using namespace LAMMPS_NS;
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using namespace FixConst;
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@ -642,9 +642,7 @@ int FixBondSwap::modify_param(int narg, char **arg)
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tflag = 0;
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}
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delete [] id_temp;
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int n = strlen(arg[1]) + 1;
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id_temp = new char[n];
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strcpy(id_temp,arg[1]);
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id_temp = utils::strdup(arg[1]);
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int icompute = modify->find_compute(id_temp);
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if (icompute < 0)
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@ -17,32 +17,33 @@
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#include "fix_gcmc.h"
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#include <cmath>
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#include <cstring>
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#include "angle.h"
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#include "atom.h"
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#include "atom_vec.h"
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#include "molecule.h"
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#include "update.h"
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#include "modify.h"
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#include "fix.h"
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#include "bond.h"
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#include "comm.h"
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#include "compute.h"
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#include "group.h"
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#include "domain.h"
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#include "region.h"
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#include "random_park.h"
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#include "force.h"
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#include "pair.h"
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#include "bond.h"
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#include "angle.h"
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#include "dihedral.h"
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#include "domain.h"
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#include "error.h"
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#include "fix.h"
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#include "force.h"
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#include "group.h"
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#include "improper.h"
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#include "kspace.h"
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#include "math_extra.h"
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#include "math_const.h"
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#include "math_extra.h"
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#include "memory.h"
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#include "error.h"
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#include "modify.h"
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#include "molecule.h"
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#include "neighbor.h"
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#include "pair.h"
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#include "random_park.h"
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#include "region.h"
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#include "update.h"
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#include <cmath>
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#include <cstring>
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using namespace LAMMPS_NS;
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using namespace FixConst;
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@ -301,9 +302,7 @@ void FixGCMC::options(int narg, char **arg)
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iregion = domain->find_region(arg[iarg+1]);
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if (iregion == -1)
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error->all(FLERR,"Region ID for fix gcmc does not exist");
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int n = strlen(arg[iarg+1]) + 1;
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idregion = new char[n];
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strcpy(idregion,arg[iarg+1]);
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idregion = utils::strdup(arg[iarg+1]);
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regionflag = 1;
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iarg += 2;
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} else if (strcmp(arg[iarg],"maxangle") == 0) {
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@ -327,18 +326,14 @@ void FixGCMC::options(int narg, char **arg)
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iarg += 2;
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} else if (strcmp(arg[iarg],"rigid") == 0) {
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if (iarg+2 > narg) error->all(FLERR,"Illegal fix gcmc command");
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int n = strlen(arg[iarg+1]) + 1;
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delete [] idrigid;
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idrigid = new char[n];
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strcpy(idrigid,arg[iarg+1]);
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idrigid = utils::strdup(arg[iarg+1]);
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rigidflag = 1;
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iarg += 2;
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} else if (strcmp(arg[iarg],"shake") == 0) {
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if (iarg+2 > narg) error->all(FLERR,"Illegal fix gcmc command");
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int n = strlen(arg[iarg+1]) + 1;
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delete [] idshake;
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idshake = new char[n];
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strcpy(idshake,arg[iarg+1]);
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idshake = utils::strdup(arg[iarg+1]);
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shakeflag = 1;
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iarg += 2;
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} else if (strcmp(arg[iarg],"full_energy") == 0) {
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@ -353,9 +348,7 @@ void FixGCMC::options(int narg, char **arg)
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ngroupsmax*sizeof(char *),
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"fix_gcmc:groupstrings");
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}
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int n = strlen(arg[iarg+1]) + 1;
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groupstrings[ngroups] = new char[n];
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strcpy(groupstrings[ngroups],arg[iarg+1]);
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groupstrings[ngroups] = utils::strdup(arg[iarg+1]);
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ngroups++;
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iarg += 2;
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} else if (strcmp(arg[iarg],"grouptype") == 0) {
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@ -370,9 +363,7 @@ void FixGCMC::options(int narg, char **arg)
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"fix_gcmc:grouptypestrings");
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}
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grouptypes[ngrouptypes] = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
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int n = strlen(arg[iarg+2]) + 1;
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grouptypestrings[ngrouptypes] = new char[n];
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strcpy(grouptypestrings[ngrouptypes],arg[iarg+2]);
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grouptypestrings[ngrouptypes] = utils::strdup(arg[iarg+2]);
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ngrouptypes++;
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iarg += 3;
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} else if (strcmp(arg[iarg],"intra_energy") == 0) {
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@ -224,9 +224,7 @@ void FixWidom::options(int narg, char **arg)
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iregion = domain->find_region(arg[iarg+1]);
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if (iregion == -1)
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error->all(FLERR,"Region ID for fix widom does not exist");
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int n = strlen(arg[iarg+1]) + 1;
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idregion = new char[n];
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strcpy(idregion,arg[iarg+1]);
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idregion = utils::strdup(arg[iarg+1]);
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regionflag = 1;
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iarg += 2;
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} else if (strcmp(arg[iarg],"charge") == 0) {
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@ -17,17 +17,17 @@
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#include "compute_ti.h"
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#include <cstring>
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#include "atom.h"
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#include "update.h"
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#include "domain.h"
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#include "force.h"
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#include "pair.h"
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#include "kspace.h"
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#include "input.h"
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#include "variable.h"
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#include "error.h"
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#include "force.h"
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#include "input.h"
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#include "kspace.h"
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#include "pair.h"
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#include "update.h"
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#include "variable.h"
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#include <cstring>
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using namespace LAMMPS_NS;
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@ -77,21 +77,15 @@ ComputeTI::ComputeTI(LAMMPS *lmp, int narg, char **arg) :
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else if (strcmp(arg[iarg],"tail") == 0) which[nterms] = TAIL;
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else which[nterms] = PAIR;
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int n = strlen(arg[iarg]) + 1;
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pstyle[nterms] = new char[n];
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strcpy(pstyle[nterms],arg[iarg]);
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pstyle[nterms] = utils::strdup(arg[iarg]);
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utils::bounds(FLERR,arg[iarg+1],1,atom->ntypes,ilo[nterms],ihi[nterms],error);
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iarg += 1;
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if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) {
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int n = strlen(&arg[iarg+1][2]) + 1;
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var1[nterms] = new char[n];
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strcpy(var1[nterms],&arg[iarg+1][2]);
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var1[nterms] = utils::strdup(&arg[iarg+1][2]);
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} else error->all(FLERR,"Illegal compute ti command");
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if (strstr(arg[iarg+2],"v_") == arg[iarg+2]) {
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int n = strlen(&arg[iarg+2][2]) + 1;
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var2[nterms] = new char[n];
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strcpy(var2[nterms],&arg[iarg+2][2]);
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var2[nterms] = utils::strdup(&arg[iarg+2][2]);
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} else error->all(FLERR,"Illegal compute ti command");
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nterms++;
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@ -697,9 +697,7 @@ void FixDeposit::options(int narg, char **arg)
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iregion = domain->find_region(arg[iarg+1]);
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if (iregion == -1)
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error->all(FLERR,"Region ID for fix deposit does not exist");
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int n = strlen(arg[iarg+1]) + 1;
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idregion = new char[n];
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strcpy(idregion,arg[iarg+1]);
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idregion = utils::strdup(arg[iarg+1]);
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iarg += 2;
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} else if (strcmp(arg[iarg],"mol") == 0) {
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@ -728,18 +726,14 @@ void FixDeposit::options(int narg, char **arg)
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iarg += nmol+1;
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} else if (strcmp(arg[iarg],"rigid") == 0) {
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if (iarg+2 > narg) error->all(FLERR,"Illegal fix deposit command");
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int n = strlen(arg[iarg+1]) + 1;
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delete [] idrigid;
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idrigid = new char[n];
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strcpy(idrigid,arg[iarg+1]);
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idrigid = utils::strdup(arg[iarg+1]);
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rigidflag = 1;
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iarg += 2;
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} else if (strcmp(arg[iarg],"shake") == 0) {
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if (iarg+2 > narg) error->all(FLERR,"Illegal fix deposit command");
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int n = strlen(arg[iarg+1]) + 1;
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delete [] idshake;
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idshake = new char[n];
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strcpy(idshake,arg[iarg+1]);
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idshake = utils::strdup(arg[iarg+1]);
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shakeflag = 1;
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iarg += 2;
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@ -44,9 +44,7 @@ FixEvaporate::FixEvaporate(LAMMPS *lmp, int narg, char **arg) :
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nevery = utils::inumeric(FLERR,arg[3],false,lmp);
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nflux = utils::inumeric(FLERR,arg[4],false,lmp);
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iregion = domain->find_region(arg[5]);
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int n = strlen(arg[5]) + 1;
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idregion = new char[n];
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strcpy(idregion,arg[5]);
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idregion = utils::strdup(arg[5]);
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int seed = utils::inumeric(FLERR,arg[6],false,lmp);
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if (nevery <= 0 || nflux <= 0)
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@ -42,9 +42,7 @@ FixOneWay::FixOneWay(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg)
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nevery = utils::inumeric(FLERR,arg[3],false,lmp);
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if (nevery < 1) error->all(FLERR,"Illegal fix oneway command");
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int len = strlen(arg[4]);
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regionstr = new char[len+1];
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strcpy(regionstr,arg[4]);
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regionstr = utils::strdup(arg[4]);
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if (strcmp(arg[5], "x") == 0) direction = X|PLUS;
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if (strcmp(arg[5], "X") == 0) direction = X|PLUS;
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@ -82,19 +82,11 @@ FixOrientBCC::FixOrientBCC(LAMMPS *lmp, int narg, char **arg) :
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uxif_high = utils::numeric(FLERR,arg[8],false,lmp);
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if (direction_of_motion == 0) {
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int n = strlen(arg[9]) + 1;
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chifilename = new char[n];
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strcpy(chifilename,arg[9]);
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n = strlen(arg[10]) + 1;
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xifilename = new char[n];
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strcpy(xifilename,arg[10]);
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chifilename = utils::strdup(arg[9]);
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xifilename = utils::strdup(arg[10]);
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} else if (direction_of_motion == 1) {
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int n = strlen(arg[9]) + 1;
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||||
xifilename = new char[n];
|
||||
strcpy(xifilename,arg[9]);
|
||||
n = strlen(arg[10]) + 1;
|
||||
chifilename = new char[n];
|
||||
strcpy(chifilename,arg[10]);
|
||||
xifilename = utils::strdup(arg[9]);
|
||||
chifilename = utils::strdup(arg[10]);
|
||||
} else error->all(FLERR,"Illegal fix orient/bcc command");
|
||||
|
||||
// initializations
|
||||
|
|
|
@ -80,19 +80,11 @@ FixOrientFCC::FixOrientFCC(LAMMPS *lmp, int narg, char **arg) :
|
|||
uxif_high = utils::numeric(FLERR,arg[8],false,lmp);
|
||||
|
||||
if (direction_of_motion == 0) {
|
||||
int n = strlen(arg[9]) + 1;
|
||||
chifilename = new char[n];
|
||||
strcpy(chifilename,arg[9]);
|
||||
n = strlen(arg[10]) + 1;
|
||||
xifilename = new char[n];
|
||||
strcpy(xifilename,arg[10]);
|
||||
chifilename = utils::strdup(arg[9]);
|
||||
xifilename = utils::strdup(arg[10]);
|
||||
} else if (direction_of_motion == 1) {
|
||||
int n = strlen(arg[9]) + 1;
|
||||
xifilename = new char[n];
|
||||
strcpy(xifilename,arg[9]);
|
||||
n = strlen(arg[10]) + 1;
|
||||
chifilename = new char[n];
|
||||
strcpy(chifilename,arg[10]);
|
||||
xifilename = utils::strdup(arg[9]);
|
||||
chifilename = utils::strdup(arg[10]);
|
||||
} else error->all(FLERR,"Illegal fix orient/fcc command");
|
||||
|
||||
// initializations
|
||||
|
|
|
@ -427,22 +427,19 @@ void MLIAPDescriptorSNAP::read_paramfile(char *paramfilename)
|
|||
|
||||
if (strcmp(keywd,"elems") == 0) {
|
||||
for (int ielem = 0; ielem < nelements; ielem++) {
|
||||
char* elemtmp = keyval;
|
||||
int n = strlen(elemtmp) + 1;
|
||||
elements[ielem] = new char[n];
|
||||
strcpy(elements[ielem],elemtmp);
|
||||
elements[ielem] = utils::strdup(keyval);
|
||||
keyval = strtok(nullptr,"' \t\n\r\f");
|
||||
}
|
||||
elementsflag = 1;
|
||||
} else if (strcmp(keywd,"radelems") == 0) {
|
||||
for (int ielem = 0; ielem < nelements; ielem++) {
|
||||
radelem[ielem] = atof(keyval);
|
||||
radelem[ielem] = utils::numeric(FLERR,keyval,false,lmp);
|
||||
keyval = strtok(nullptr,"' \t\n\r\f");
|
||||
}
|
||||
radelemflag = 1;
|
||||
} else if (strcmp(keywd,"welems") == 0) {
|
||||
for (int ielem = 0; ielem < nelements; ielem++) {
|
||||
wjelem[ielem] = atof(keyval);
|
||||
wjelem[ielem] = utils::numeric(FLERR,keyval,false,lmp);
|
||||
keyval = strtok(nullptr,"' \t\n\r\f");
|
||||
}
|
||||
wjelemflag = 1;
|
||||
|
|
|
@ -18,9 +18,9 @@
|
|||
#include "mliap_model_nn.h"
|
||||
#include "pair_mliap.h"
|
||||
#include "mliap_data.h"
|
||||
#include "error.h"
|
||||
|
||||
#include "comm.h"
|
||||
#include "error.h"
|
||||
#include "memory.h"
|
||||
#include "tokenizer.h"
|
||||
|
||||
|
|
|
@ -206,7 +206,5 @@ void ComputeEventDisplace::reset_extra_compute_fix(const char *id_new)
|
|||
id_event = nullptr;
|
||||
if (id_new == nullptr) return;
|
||||
|
||||
int n = strlen(id_new) + 1;
|
||||
id_event = new char[n];
|
||||
strcpy(id_event,id_new);
|
||||
id_event = utils::strdup(id_new);
|
||||
}
|
||||
|
|
|
@ -77,8 +77,7 @@ void PRD::command(int narg, char **arg)
|
|||
t_dephase = utils::inumeric(FLERR,arg[3],false,lmp);
|
||||
t_corr = utils::inumeric(FLERR,arg[4],false,lmp);
|
||||
|
||||
char *id_compute = new char[strlen(arg[5])+1];
|
||||
strcpy(id_compute,arg[5]);
|
||||
char *id_compute = utils::strdup(arg[5]);
|
||||
int seed = utils::inumeric(FLERR,arg[6],false,lmp);
|
||||
|
||||
options(narg-7,&arg[7]);
|
||||
|
@ -875,15 +874,8 @@ void PRD::options(int narg, char **arg)
|
|||
temp_flag = 0;
|
||||
stepmode = 0;
|
||||
|
||||
char *str = (char *) "geom";
|
||||
int n = strlen(str) + 1;
|
||||
loop_setting = new char[n];
|
||||
strcpy(loop_setting,str);
|
||||
|
||||
str = (char *) "gaussian";
|
||||
n = strlen(str) + 1;
|
||||
dist_setting = new char[n];
|
||||
strcpy(dist_setting,str);
|
||||
loop_setting = utils::strdup("geom");
|
||||
dist_setting = utils::strdup("gaussian");
|
||||
|
||||
int iarg = 0;
|
||||
while (iarg < narg) {
|
||||
|
@ -912,16 +904,12 @@ void PRD::options(int narg, char **arg)
|
|||
else if (strcmp(arg[iarg+1],"local") == 0) loop_setting = nullptr;
|
||||
else if (strcmp(arg[iarg+1],"geom") == 0) loop_setting = nullptr;
|
||||
else error->all(FLERR,"Illegal prd command");
|
||||
int n = strlen(arg[iarg+1]) + 1;
|
||||
loop_setting = new char[n];
|
||||
strcpy(loop_setting,arg[iarg+1]);
|
||||
loop_setting = utils::strdup(arg[iarg+1]);
|
||||
|
||||
if (strcmp(arg[iarg+2],"uniform") == 0) dist_setting = nullptr;
|
||||
else if (strcmp(arg[iarg+2],"gaussian") == 0) dist_setting = nullptr;
|
||||
else error->all(FLERR,"Illegal prd command");
|
||||
n = strlen(arg[iarg+2]) + 1;
|
||||
dist_setting = new char[n];
|
||||
strcpy(dist_setting,arg[iarg+2]);
|
||||
dist_setting = utils::strdup(arg[iarg+2]);
|
||||
|
||||
iarg += 3;
|
||||
|
||||
|
|
|
@ -89,15 +89,12 @@ void TAD::command(int narg, char **arg)
|
|||
delta_conf = utils::numeric(FLERR,arg[4],false,lmp);
|
||||
tmax = utils::numeric(FLERR,arg[5],false,lmp);
|
||||
|
||||
char *id_compute = new char[strlen(arg[6])+1];
|
||||
strcpy(id_compute,arg[6]);
|
||||
char *id_compute = utils::strdup(arg[6]);
|
||||
|
||||
// quench minimizer is set by min_style command
|
||||
// NEB minimizer is set by options, default = quickmin
|
||||
|
||||
int n = strlen(update->minimize_style) + 1;
|
||||
min_style = new char[n];
|
||||
strcpy(min_style,update->minimize_style);
|
||||
min_style = utils::strdup(update->minimize_style);
|
||||
|
||||
options(narg-7,&arg[7]);
|
||||
|
||||
|
@ -585,9 +582,7 @@ void TAD::options(int narg, char **arg)
|
|||
n2steps_neb = 100;
|
||||
nevery_neb = 10;
|
||||
|
||||
int n = strlen("quickmin") + 1;
|
||||
min_style_neb = new char[n];
|
||||
strcpy(min_style_neb,"quickmin");
|
||||
min_style_neb = utils::strdup("quickmin");
|
||||
dt_neb = update->dt;
|
||||
neb_logfilename = nullptr;
|
||||
|
||||
|
@ -619,9 +614,7 @@ void TAD::options(int narg, char **arg)
|
|||
} else if (strcmp(arg[iarg],"neb_style") == 0) {
|
||||
if (iarg+2 > narg) error->all(FLERR,"Illegal tad command");
|
||||
delete [] min_style_neb;
|
||||
int n = strlen(arg[iarg+1]) + 1;
|
||||
min_style_neb = new char[n];
|
||||
strcpy(min_style_neb,arg[iarg+1]);
|
||||
min_style_neb = utils::strdup(arg[iarg+1]);
|
||||
iarg += 2;
|
||||
|
||||
} else if (strcmp(arg[iarg],"neb_step") == 0) {
|
||||
|
@ -635,9 +628,7 @@ void TAD::options(int narg, char **arg)
|
|||
if (iarg+2 > narg) error->all(FLERR,"Illegal tad command");
|
||||
if (strcmp(arg[iarg+1],"none") == 0) neb_logfilename = nullptr;
|
||||
else {
|
||||
int n = strlen(arg[iarg+1]) + 1;
|
||||
neb_logfilename = new char[n];
|
||||
strcpy(neb_logfilename,arg[iarg+1]);
|
||||
neb_logfilename = utils::strdup(arg[iarg+1]);
|
||||
}
|
||||
iarg += 2;
|
||||
} else error->all(FLERR,"Illegal tad command");
|
||||
|
|
|
@ -12,14 +12,16 @@
|
|||
------------------------------------------------------------------------- */
|
||||
|
||||
#include "compute_erotate_rigid.h"
|
||||
#include <cstring>
|
||||
#include "update.h"
|
||||
#include "force.h"
|
||||
#include "modify.h"
|
||||
|
||||
#include "error.h"
|
||||
#include "fix.h"
|
||||
#include "fix_rigid.h"
|
||||
#include "fix_rigid_small.h"
|
||||
#include "error.h"
|
||||
#include "force.h"
|
||||
#include "modify.h"
|
||||
#include "update.h"
|
||||
|
||||
#include <cstring>
|
||||
|
||||
using namespace LAMMPS_NS;
|
||||
|
||||
|
@ -33,9 +35,7 @@ ComputeERotateRigid::ComputeERotateRigid(LAMMPS *lmp, int narg, char **arg) :
|
|||
scalar_flag = 1;
|
||||
extscalar = 1;
|
||||
|
||||
int n = strlen(arg[3]) + 1;
|
||||
rfix = new char[n];
|
||||
strcpy(rfix,arg[3]);
|
||||
rfix = utils::strdup(arg[3]);
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
|
|
@ -12,14 +12,16 @@
|
|||
------------------------------------------------------------------------- */
|
||||
|
||||
#include "compute_ke_rigid.h"
|
||||
#include <cstring>
|
||||
#include "update.h"
|
||||
#include "force.h"
|
||||
#include "modify.h"
|
||||
|
||||
#include "error.h"
|
||||
#include "fix.h"
|
||||
#include "fix_rigid.h"
|
||||
#include "fix_rigid_small.h"
|
||||
#include "error.h"
|
||||
#include "force.h"
|
||||
#include "modify.h"
|
||||
#include "update.h"
|
||||
|
||||
#include <cstring>
|
||||
|
||||
using namespace LAMMPS_NS;
|
||||
|
||||
|
@ -33,9 +35,7 @@ ComputeKERigid::ComputeKERigid(LAMMPS *lmp, int narg, char **arg) :
|
|||
scalar_flag = 1;
|
||||
extscalar = 1;
|
||||
|
||||
int n = strlen(arg[3]) + 1;
|
||||
rfix = new char[n];
|
||||
strcpy(rfix,arg[3]);
|
||||
rfix = utils::strdup(arg[3]);
|
||||
}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
|
|
@ -40,9 +40,7 @@ ComputeRigidLocal::ComputeRigidLocal(LAMMPS *lmp, int narg, char **arg) :
|
|||
local_flag = 1;
|
||||
nvalues = narg - 4;
|
||||
|
||||
int n = strlen(arg[3]) + 1;
|
||||
idrigid = new char[n];
|
||||
strcpy(idrigid,arg[3]);
|
||||
idrigid = utils::strdup(arg[3]);
|
||||
|
||||
rstyle = new int[nvalues];
|
||||
|
||||
|
|
|
@ -24,17 +24,19 @@
|
|||
|
||||
#include "fix_ehex.h"
|
||||
|
||||
#include <cmath>
|
||||
#include <cstring>
|
||||
#include "atom.h"
|
||||
#include "domain.h"
|
||||
#include "region.h"
|
||||
#include "group.h"
|
||||
#include "force.h"
|
||||
#include "update.h"
|
||||
#include "modify.h"
|
||||
#include "memory.h"
|
||||
#include "error.h"
|
||||
#include "force.h"
|
||||
#include "group.h"
|
||||
#include "memory.h"
|
||||
#include "modify.h"
|
||||
#include "region.h"
|
||||
#include "update.h"
|
||||
|
||||
#include <cmath>
|
||||
#include <cstring>
|
||||
|
||||
#include "fix_shake.h"
|
||||
|
||||
using namespace LAMMPS_NS;
|
||||
|
@ -91,9 +93,7 @@ FixEHEX::FixEHEX(LAMMPS *lmp, int narg, char **arg) : Fix(lmp, narg, arg),
|
|||
iregion = domain->find_region(arg[iarg+1]);
|
||||
if (iregion == -1)
|
||||
error->all(FLERR,"Region ID for fix ehex does not exist");
|
||||
int n = strlen(arg[iarg+1]) + 1;
|
||||
idregion = new char[n];
|
||||
strcpy(idregion,arg[iarg+1]);
|
||||
idregion = utils::strdup(arg[iarg+1]);
|
||||
iarg += 2;
|
||||
}
|
||||
|
||||
|
|
|
@ -1202,9 +1202,7 @@ int FixRigidNH::modify_param(int narg, char **arg)
|
|||
tcomputeflag = 0;
|
||||
}
|
||||
delete [] id_temp;
|
||||
int n = strlen(arg[1]) + 1;
|
||||
id_temp = new char[n];
|
||||
strcpy(id_temp,arg[1]);
|
||||
id_temp = utils::strdup(arg[1]);
|
||||
|
||||
int icompute = modify->find_compute(arg[1]);
|
||||
if (icompute < 0)
|
||||
|
@ -1236,9 +1234,7 @@ int FixRigidNH::modify_param(int narg, char **arg)
|
|||
pcomputeflag = 0;
|
||||
}
|
||||
delete [] id_press;
|
||||
int n = strlen(arg[1]) + 1;
|
||||
id_press = new char[n];
|
||||
strcpy(id_press,arg[1]);
|
||||
id_press = utils::strdup(arg[1]);
|
||||
|
||||
int icompute = modify->find_compute(arg[1]);
|
||||
if (icompute < 0) error->all(FLERR,"Could not find fix_modify pressure ID");
|
||||
|
|
|
@ -1319,9 +1319,7 @@ int FixRigidNHSmall::modify_param(int narg, char **arg)
|
|||
tcomputeflag = 0;
|
||||
}
|
||||
delete [] id_temp;
|
||||
int n = strlen(arg[1]) + 1;
|
||||
id_temp = new char[n];
|
||||
strcpy(id_temp,arg[1]);
|
||||
id_temp = utils::strdup(arg[1]);
|
||||
|
||||
int icompute = modify->find_compute(arg[1]);
|
||||
if (icompute < 0)
|
||||
|
@ -1353,9 +1351,7 @@ int FixRigidNHSmall::modify_param(int narg, char **arg)
|
|||
pcomputeflag = 0;
|
||||
}
|
||||
delete [] id_press;
|
||||
int n = strlen(arg[1]) + 1;
|
||||
id_press = new char[n];
|
||||
strcpy(id_press,arg[1]);
|
||||
id_press = utils::strdup(arg[1]);
|
||||
|
||||
int icompute = modify->find_compute(arg[1]);
|
||||
if (icompute < 0) error->all(FLERR,"Could not find fix_modify pressure ID");
|
||||
|
|
|
@ -55,34 +55,15 @@ FixRigidNPH::FixRigidNPH(LAMMPS *lmp, int narg, char **arg) :
|
|||
// compute group = all since pressure is always global (group all)
|
||||
// and thus its KE/temperature contribution should use group all
|
||||
|
||||
int n = strlen(id) + 6;
|
||||
id_temp = new char[n];
|
||||
strcpy(id_temp,id);
|
||||
strcat(id_temp,"_temp");
|
||||
|
||||
char **newarg = new char*[3];
|
||||
newarg[0] = id_temp;
|
||||
newarg[1] = (char *) "all";
|
||||
newarg[2] = (char *) "temp";
|
||||
modify->add_compute(3,newarg);
|
||||
delete [] newarg;
|
||||
id_temp = utils::strdup(std::string(id)+"_temp");
|
||||
modify->add_compute(std::string(id_temp)+" all temp");
|
||||
tcomputeflag = 1;
|
||||
|
||||
// create a new compute pressure style
|
||||
// id = fix-ID + press, compute group = all
|
||||
// pass id_temp as 4th arg to pressure constructor
|
||||
|
||||
n = strlen(id) + 7;
|
||||
id_press = new char[n];
|
||||
strcpy(id_press,id);
|
||||
strcat(id_press,"_press");
|
||||
|
||||
newarg = new char*[4];
|
||||
newarg[0] = id_press;
|
||||
newarg[1] = (char *) "all";
|
||||
newarg[2] = (char *) "pressure";
|
||||
newarg[3] = id_temp;
|
||||
modify->add_compute(4,newarg);
|
||||
delete [] newarg;
|
||||
id_press = utils::strdup(std::string(id)+"_press");
|
||||
modify->add_compute(fmt::format("{} all pressure {}",id_press,id_temp));
|
||||
pcomputeflag = 1;
|
||||
}
|
||||
|
|
|
@ -58,34 +58,15 @@ FixRigidNPHSmall::FixRigidNPHSmall(LAMMPS *lmp, int narg, char **arg) :
|
|||
// compute group = all since pressure is always global (group all)
|
||||
// and thus its KE/temperature contribution should use group all
|
||||
|
||||
int n = strlen(id) + 6;
|
||||
id_temp = new char[n];
|
||||
strcpy(id_temp,id);
|
||||
strcat(id_temp,"_temp");
|
||||
|
||||
char **newarg = new char*[3];
|
||||
newarg[0] = id_temp;
|
||||
newarg[1] = (char *) "all";
|
||||
newarg[2] = (char *) "temp";
|
||||
modify->add_compute(3,newarg);
|
||||
delete [] newarg;
|
||||
id_temp = utils::strdup(std::string(id)+"_temp");
|
||||
modify->add_compute(std::string(id_temp)+" all temp");
|
||||
tcomputeflag = 1;
|
||||
|
||||
// create a new compute pressure style
|
||||
// id = fix-ID + press, compute group = all
|
||||
// pass id_temp as 4th arg to pressure constructor
|
||||
|
||||
n = strlen(id) + 7;
|
||||
id_press = new char[n];
|
||||
strcpy(id_press,id);
|
||||
strcat(id_press,"_press");
|
||||
|
||||
newarg = new char*[4];
|
||||
newarg[0] = id_press;
|
||||
newarg[1] = (char *) "all";
|
||||
newarg[2] = (char *) "pressure";
|
||||
newarg[3] = id_temp;
|
||||
modify->add_compute(4,newarg);
|
||||
delete [] newarg;
|
||||
id_press = utils::strdup(std::string(id)+"_press");
|
||||
modify->add_compute(fmt::format("{} all pressure {}",id_press,id_temp));
|
||||
pcomputeflag = 1;
|
||||
}
|
||||
|
|
|
@ -65,34 +65,15 @@ FixRigidNPT::FixRigidNPT(LAMMPS *lmp, int narg, char **arg) :
|
|||
// compute group = all since pressure is always global (group all)
|
||||
// and thus its KE/temperature contribution should use group all
|
||||
|
||||
int n = strlen(id) + 6;
|
||||
id_temp = new char[n];
|
||||
strcpy(id_temp,id);
|
||||
strcat(id_temp,"_temp");
|
||||
|
||||
char **newarg = new char*[3];
|
||||
newarg[0] = id_temp;
|
||||
newarg[1] = (char *) "all";
|
||||
newarg[2] = (char *) "temp";
|
||||
modify->add_compute(3,newarg);
|
||||
delete [] newarg;
|
||||
id_temp = utils::strdup(std::string(id)+"_temp");
|
||||
modify->add_compute(std::string(id_temp)+" all temp");
|
||||
tcomputeflag = 1;
|
||||
|
||||
// create a new compute pressure style
|
||||
// id = fix-ID + press, compute group = all
|
||||
// pass id_temp as 4th arg to pressure constructor
|
||||
|
||||
n = strlen(id) + 7;
|
||||
id_press = new char[n];
|
||||
strcpy(id_press,id);
|
||||
strcat(id_press,"_press");
|
||||
|
||||
newarg = new char*[4];
|
||||
newarg[0] = id_press;
|
||||
newarg[1] = (char *) "all";
|
||||
newarg[2] = (char *) "pressure";
|
||||
newarg[3] = id_temp;
|
||||
modify->add_compute(4,newarg);
|
||||
delete [] newarg;
|
||||
id_press = utils::strdup(std::string(id)+"_press");
|
||||
modify->add_compute(fmt::format("{} all pressure {}",id_press,id_temp));
|
||||
pcomputeflag = 1;
|
||||
}
|
||||
|
|
|
@ -69,34 +69,15 @@ FixRigidNPTSmall::FixRigidNPTSmall(LAMMPS *lmp, int narg, char **arg) :
|
|||
// compute group = all since pressure is always global (group all)
|
||||
// and thus its KE/temperature contribution should use group all
|
||||
|
||||
int n = strlen(id) + 6;
|
||||
id_temp = new char[n];
|
||||
strcpy(id_temp,id);
|
||||
strcat(id_temp,"_temp");
|
||||
|
||||
char **newarg = new char*[3];
|
||||
newarg[0] = id_temp;
|
||||
newarg[1] = (char *) "all";
|
||||
newarg[2] = (char *) "temp";
|
||||
modify->add_compute(3,newarg);
|
||||
delete [] newarg;
|
||||
id_temp = utils::strdup(std::string(id)+"_temp");
|
||||
modify->add_compute(std::string(id_temp)+" all temp");
|
||||
tcomputeflag = 1;
|
||||
|
||||
// create a new compute pressure style
|
||||
// id = fix-ID + press, compute group = all
|
||||
// pass id_temp as 4th arg to pressure constructor
|
||||
|
||||
n = strlen(id) + 7;
|
||||
id_press = new char[n];
|
||||
strcpy(id_press,id);
|
||||
strcat(id_press,"_press");
|
||||
|
||||
newarg = new char*[4];
|
||||
newarg[0] = id_press;
|
||||
newarg[1] = (char *) "all";
|
||||
newarg[2] = (char *) "pressure";
|
||||
newarg[3] = id_temp;
|
||||
modify->add_compute(4,newarg);
|
||||
delete [] newarg;
|
||||
id_press = utils::strdup(std::string(id)+"_press");
|
||||
modify->add_compute(fmt::format("{} all pressure {}",id_press,id_temp));
|
||||
pcomputeflag = 1;
|
||||
}
|
||||
|
|
|
@ -19,19 +19,20 @@
|
|||
|
||||
#include "fix_msst.h"
|
||||
|
||||
#include <cstring>
|
||||
#include <cmath>
|
||||
#include "atom.h"
|
||||
#include "force.h"
|
||||
#include "comm.h"
|
||||
#include "modify.h"
|
||||
#include "fix_external.h"
|
||||
#include "compute.h"
|
||||
#include "kspace.h"
|
||||
#include "update.h"
|
||||
#include "domain.h"
|
||||
#include "memory.h"
|
||||
#include "error.h"
|
||||
#include "fix_external.h"
|
||||
#include "force.h"
|
||||
#include "kspace.h"
|
||||
#include "memory.h"
|
||||
#include "modify.h"
|
||||
#include "update.h"
|
||||
|
||||
#include <cmath>
|
||||
#include <cstring>
|
||||
|
||||
using namespace LAMMPS_NS;
|
||||
using namespace FixConst;
|
||||
|
@ -840,9 +841,7 @@ int FixMSST::modify_param(int narg, char **arg)
|
|||
tflag = 0;
|
||||
}
|
||||
delete [] id_temp;
|
||||
int n = strlen(arg[1]) + 1;
|
||||
id_temp = new char[n];
|
||||
strcpy(id_temp,arg[1]);
|
||||
id_temp = utils::strdup(arg[1]);
|
||||
|
||||
int icompute = modify->find_compute(id_temp);
|
||||
if (icompute < 0)
|
||||
|
@ -864,9 +863,7 @@ int FixMSST::modify_param(int narg, char **arg)
|
|||
pflag = 0;
|
||||
}
|
||||
delete [] id_press;
|
||||
int n = strlen(arg[1]) + 1;
|
||||
id_press = new char[n];
|
||||
strcpy(id_press,arg[1]);
|
||||
id_press = utils::strdup(arg[1]);
|
||||
|
||||
int icompute = modify->find_compute(id_press);
|
||||
if (icompute < 0) error->all(FLERR,"Could not find fix_modify pressure ID");
|
||||
|
|
|
@ -12,15 +12,17 @@
|
|||
------------------------------------------------------------------------- */
|
||||
|
||||
#include "fix_nphug.h"
|
||||
#include <cstring>
|
||||
#include <cmath>
|
||||
#include "modify.h"
|
||||
#include "error.h"
|
||||
#include "update.h"
|
||||
|
||||
#include "compute.h"
|
||||
#include "force.h"
|
||||
#include "domain.h"
|
||||
#include "error.h"
|
||||
#include "force.h"
|
||||
#include "group.h"
|
||||
#include "modify.h"
|
||||
#include "update.h"
|
||||
|
||||
#include <cmath>
|
||||
#include <cstring>
|
||||
|
||||
using namespace LAMMPS_NS;
|
||||
using namespace FixConst;
|
||||
|
@ -118,51 +120,22 @@ FixNPHug::FixNPHug(LAMMPS *lmp, int narg, char **arg) :
|
|||
// compute group = all since pressure is always global (group all)
|
||||
// and thus its KE/temperature contribution should use group all
|
||||
|
||||
int n = strlen(id) + 6;
|
||||
id_temp = new char[n];
|
||||
strcpy(id_temp,id);
|
||||
strcat(id_temp,"_temp");
|
||||
|
||||
char **newarg = new char*[3];
|
||||
newarg[0] = id_temp;
|
||||
newarg[1] = (char *) "all";
|
||||
newarg[2] = (char *) "temp";
|
||||
|
||||
modify->add_compute(3,newarg);
|
||||
delete [] newarg;
|
||||
id_temp = utils::strdup(std::string(id)+"_temp");
|
||||
modify->add_compute(std::string(id_temp)+" all temp");
|
||||
tcomputeflag = 1;
|
||||
|
||||
// create a new compute pressure style
|
||||
// id = fix-ID + press, compute group = all
|
||||
// pass id_temp as 4th arg to pressure constructor
|
||||
|
||||
n = strlen(id) + 7;
|
||||
id_press = new char[n];
|
||||
strcpy(id_press,id);
|
||||
strcat(id_press,"_press");
|
||||
|
||||
newarg = new char*[4];
|
||||
newarg[0] = id_press;
|
||||
newarg[1] = (char *) "all";
|
||||
newarg[2] = (char *) "pressure";
|
||||
newarg[3] = id_temp;
|
||||
modify->add_compute(4,newarg);
|
||||
delete [] newarg;
|
||||
id_press = utils::strdup(std::string(id)+"_press");
|
||||
modify->add_compute(fmt::format("{} all pressure {}",id_press,id_temp));
|
||||
pcomputeflag = 1;
|
||||
|
||||
// create a new compute potential energy compute
|
||||
|
||||
n = strlen(id) + 4;
|
||||
id_pe = new char[n];
|
||||
strcpy(id_pe,id);
|
||||
strcat(id_pe,"_pe");
|
||||
|
||||
newarg = new char*[3];
|
||||
newarg[0] = id_pe;
|
||||
newarg[1] = (char*)"all";
|
||||
newarg[2] = (char*)"pe";
|
||||
modify->add_compute(3,newarg);
|
||||
delete [] newarg;
|
||||
id_pe = utils::strdup(std::string(id)+"_pe");
|
||||
modify->add_compute(std::string(id_pe)+" all pe");
|
||||
peflag = 1;
|
||||
}
|
||||
|
||||
|
|
|
@ -23,18 +23,19 @@
|
|||
|
||||
#include "fix_neb_spin.h"
|
||||
|
||||
#include <cmath>
|
||||
#include <cstring>
|
||||
#include "universe.h"
|
||||
#include "update.h"
|
||||
#include "atom.h"
|
||||
#include "comm.h"
|
||||
#include "modify.h"
|
||||
#include "compute.h"
|
||||
#include "group.h"
|
||||
#include "memory.h"
|
||||
#include "error.h"
|
||||
#include "force.h"
|
||||
#include "group.h"
|
||||
#include "memory.h"
|
||||
#include "modify.h"
|
||||
#include "universe.h"
|
||||
#include "update.h"
|
||||
|
||||
#include <cmath>
|
||||
#include <cstring>
|
||||
|
||||
using namespace LAMMPS_NS;
|
||||
using namespace FixConst;
|
||||
|
@ -120,17 +121,8 @@ FixNEBSpin::FixNEBSpin(LAMMPS *lmp, int narg, char **arg) :
|
|||
// create a new compute pe style
|
||||
// id = fix-ID + pe, compute group = all
|
||||
|
||||
int n = strlen(id) + 4;
|
||||
id_pe = new char[n];
|
||||
strcpy(id_pe,id);
|
||||
strcat(id_pe,"_pe");
|
||||
|
||||
char **newarg = new char*[3];
|
||||
newarg[0] = id_pe;
|
||||
newarg[1] = (char *) "all";
|
||||
newarg[2] = (char *) "pe";
|
||||
modify->add_compute(3,newarg);
|
||||
delete [] newarg;
|
||||
id_pe = utils::strdup(std::string(id)+"_pe");
|
||||
modify->add_compute(std::string(id_pe)+" all pe");
|
||||
|
||||
// initialize local storage
|
||||
|
||||
|
|
Loading…
Reference in New Issue