provide Command base class in command.h for deriving command styles from

This commit is contained in:
Axel Kohlmeyer
2021-04-13 17:47:00 -04:00
parent f07fa3d266
commit b53822da46
74 changed files with 203 additions and 180 deletions

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@ -2,16 +2,16 @@
#include "lammpsplugin.h" #include "lammpsplugin.h"
#include "comm.h" #include "comm.h"
#include "command.h"
#include "error.h" #include "error.h"
#include "pointers.h"
#include "version.h" #include "version.h"
#include <cstring> #include <cstring>
namespace LAMMPS_NS { namespace LAMMPS_NS {
class Hello : protected Pointers { class Hello : protected Command {
public: public:
Hello(class LAMMPS *lmp) : Pointers(lmp) {}; Hello(class LAMMPS *lmp) : Command(lmp) {};
void command(int, char **); void command(int, char **);
}; };
} }

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@ -62,13 +62,13 @@ CommandStyle(kim,KimCommand)
#ifndef LMP_KIM_COMMAND_H #ifndef LMP_KIM_COMMAND_H
#define LMP_KIM_COMMAND_H #define LMP_KIM_COMMAND_H
#include "pointers.h" #include "command.h"
namespace LAMMPS_NS { namespace LAMMPS_NS {
class KimCommand : protected Pointers { class KimCommand : protected Command {
public: public:
KimCommand(class LAMMPS *lmp) : Pointers(lmp) {}; KimCommand(class LAMMPS *lmp) : Command(lmp) {};
void command(int, char **); void command(int, char **);
}; };

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@ -20,13 +20,13 @@ CommandStyle(message,Message)
#ifndef LMP_MESSAGE_H #ifndef LMP_MESSAGE_H
#define LMP_MESSAGE_H #define LMP_MESSAGE_H
#include "pointers.h" #include "command.h"
namespace LAMMPS_NS { namespace LAMMPS_NS {
class Message : protected Pointers { class Message : protected Command {
public: public:
Message(class LAMMPS *lmp) : Pointers(lmp) {}; Message(class LAMMPS *lmp) : Command(lmp) {};
void command(int, char **); void command(int, char **);
private: private:

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@ -20,13 +20,13 @@ CommandStyle(server,Server)
#ifndef LMP_SERVER_H #ifndef LMP_SERVER_H
#define LMP_SERVER_H #define LMP_SERVER_H
#include "pointers.h" #include "command.h"
namespace LAMMPS_NS { namespace LAMMPS_NS {
class Server : protected Pointers { class Server : protected Command {
public: public:
Server(class LAMMPS *lmp) : Pointers(lmp) {}; Server(class LAMMPS *lmp) : Command(lmp) {};
void command(int, char **); void command(int, char **);
}; };

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@ -41,7 +41,7 @@ namespace LAMMPS_NS
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
Plugin::Plugin(LAMMPS *lmp) : Pointers(lmp) {} Plugin::Plugin(LAMMPS *lmp) : Command(lmp) {}
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */

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@ -21,12 +21,12 @@ CommandStyle(plugin,Plugin)
#define LMP_PLUGIN_H #define LMP_PLUGIN_H
#include "lammpsplugin.h" #include "lammpsplugin.h"
#include "pointers.h" #include "command.h"
namespace LAMMPS_NS namespace LAMMPS_NS
{ {
class Plugin : protected Pointers { class Plugin : protected Command {
public: public:
Plugin(class LAMMPS *); Plugin(class LAMMPS *);
void command(int, char **); void command(int, char **);

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@ -38,7 +38,7 @@ enum{NOHYPER,GLOBAL,LOCAL};
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
Hyper::Hyper(LAMMPS *lmp) : Pointers(lmp), dumplist(nullptr) {} Hyper::Hyper(LAMMPS *lmp) : Command(lmp), dumplist(nullptr) {}
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
perform hyperdynamics simulation perform hyperdynamics simulation

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@ -20,11 +20,11 @@ CommandStyle(hyper,Hyper)
#ifndef LMP_HYPER_H #ifndef LMP_HYPER_H
#define LMP_HYPER_H #define LMP_HYPER_H
#include "pointers.h" #include "command.h"
namespace LAMMPS_NS { namespace LAMMPS_NS {
class Hyper : protected Pointers { class Hyper : protected Command {
public: public:
Hyper(class LAMMPS *); Hyper(class LAMMPS *);
~Hyper() {} ~Hyper() {}

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@ -42,7 +42,7 @@ using namespace MathConst;
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
NEB::NEB(LAMMPS *lmp) : Pointers(lmp), all(nullptr), rdist(nullptr) {} NEB::NEB(LAMMPS *lmp) : Command(lmp), all(nullptr), rdist(nullptr) {}
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
internal NEB constructor, called from TAD internal NEB constructor, called from TAD
@ -50,7 +50,7 @@ NEB::NEB(LAMMPS *lmp) : Pointers(lmp), all(nullptr), rdist(nullptr) {}
NEB::NEB(LAMMPS *lmp, double etol_in, double ftol_in, int n1steps_in, NEB::NEB(LAMMPS *lmp, double etol_in, double ftol_in, int n1steps_in,
int n2steps_in, int nevery_in, double *buf_init, double *buf_final) int n2steps_in, int nevery_in, double *buf_init, double *buf_final)
: Pointers(lmp), all(nullptr), rdist(nullptr) : Command(lmp), all(nullptr), rdist(nullptr)
{ {
double delx,dely,delz; double delx,dely,delz;

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@ -20,11 +20,11 @@ CommandStyle(neb,NEB)
#ifndef LMP_NEB_H #ifndef LMP_NEB_H
#define LMP_NEB_H #define LMP_NEB_H
#include "pointers.h" #include "command.h"
namespace LAMMPS_NS { namespace LAMMPS_NS {
class NEB : protected Pointers { class NEB : protected Command {
public: public:
NEB(class LAMMPS *); NEB(class LAMMPS *);
NEB(class LAMMPS *, double, double, int, int, int, double *, double *); NEB(class LAMMPS *, double, double, int, int, int, double *, double *);

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@ -46,7 +46,7 @@ enum{SINGLE_PROC_DIRECT,SINGLE_PROC_MAP,MULTI_PROC};
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
PRD::PRD(LAMMPS *lmp) : Pointers(lmp) {} PRD::PRD(LAMMPS *lmp) : Command(lmp) {}
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
perform PRD simulation on one or more replicas perform PRD simulation on one or more replicas

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@ -20,11 +20,11 @@ CommandStyle(prd,PRD)
#ifndef LMP_PRD_H #ifndef LMP_PRD_H
#define LMP_PRD_H #define LMP_PRD_H
#include "pointers.h" #include "command.h"
namespace LAMMPS_NS { namespace LAMMPS_NS {
class PRD : protected Pointers { class PRD : protected Command {
public: public:
PRD(class LAMMPS *); PRD(class LAMMPS *);
~PRD() {} ~PRD() {}

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@ -43,7 +43,7 @@ using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
TAD::TAD(LAMMPS *lmp) : Pointers(lmp) {} TAD::TAD(LAMMPS *lmp) : Command(lmp) {}
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */

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@ -20,11 +20,11 @@ CommandStyle(tad,TAD)
#ifndef LMP_TAD_H #ifndef LMP_TAD_H
#define LMP_TAD_H #define LMP_TAD_H
#include "pointers.h" #include "command.h"
namespace LAMMPS_NS { namespace LAMMPS_NS {
class TAD : protected Pointers { class TAD : protected Command {
public: public:
TAD(class LAMMPS *); TAD(class LAMMPS *);
~TAD(); ~TAD();

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@ -40,7 +40,7 @@ using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
Temper::Temper(LAMMPS *lmp) : Pointers(lmp) {} Temper::Temper(LAMMPS *lmp) : Command(lmp) {}
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */

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@ -20,11 +20,11 @@ CommandStyle(temper,Temper)
#ifndef LMP_TEMPER_H #ifndef LMP_TEMPER_H
#define LMP_TEMPER_H #define LMP_TEMPER_H
#include "pointers.h" #include "command.h"
namespace LAMMPS_NS { namespace LAMMPS_NS {
class Temper : protected Pointers { class Temper : protected Command {
public: public:
Temper(class LAMMPS *); Temper(class LAMMPS *);
~Temper(); ~Temper();

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@ -67,7 +67,7 @@ static const char cite_neb_spin[] =
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
NEBSpin::NEBSpin(LAMMPS *lmp) : Pointers(lmp) { NEBSpin::NEBSpin(LAMMPS *lmp) : Command(lmp) {
if (lmp->citeme) lmp->citeme->add(cite_neb_spin); if (lmp->citeme) lmp->citeme->add(cite_neb_spin);
} }

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@ -20,11 +20,11 @@ CommandStyle(neb/spin,NEBSpin)
#ifndef LMP_NEB_SPIN_H #ifndef LMP_NEB_SPIN_H
#define LMP_NEB_SPIN_H #define LMP_NEB_SPIN_H
#include "pointers.h" #include "command.h"
namespace LAMMPS_NS { namespace LAMMPS_NS {
class NEBSpin : protected Pointers { class NEBSpin : protected Command {
public: public:
NEBSpin(class LAMMPS *); NEBSpin(class LAMMPS *);
~NEBSpin(); ~NEBSpin();

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@ -22,13 +22,13 @@ CommandStyle(group2ndx,Group2Ndx)
#ifndef LMP_GROUP_NDX_H #ifndef LMP_GROUP_NDX_H
#define LMP_GROUP_NDX_H #define LMP_GROUP_NDX_H
#include "pointers.h" #include "command.h"
namespace LAMMPS_NS { namespace LAMMPS_NS {
class Group2Ndx : protected Pointers { class Group2Ndx : protected Command {
public: public:
Group2Ndx(class LAMMPS *lmp) : Pointers(lmp) {}; Group2Ndx(class LAMMPS *lmp) : Command(lmp) {};
void command(int, char **); void command(int, char **);
private: private:
void write_group(FILE *, int); void write_group(FILE *, int);

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@ -22,14 +22,14 @@ CommandStyle(ndx2group,Ndx2Group)
#ifndef LMP_NDX_GROUP_H #ifndef LMP_NDX_GROUP_H
#define LMP_NDX_GROUP_H #define LMP_NDX_GROUP_H
#include "pointers.h" #include "command.h"
#include <vector> #include <vector>
namespace LAMMPS_NS { namespace LAMMPS_NS {
class Ndx2Group : protected Pointers { class Ndx2Group : protected Command {
public: public:
Ndx2Group(class LAMMPS *lmp) : Pointers(lmp) {}; Ndx2Group(class LAMMPS *lmp) : Command(lmp) {};
void command(int, char **); void command(int, char **);
void create(const std::string &, const std::vector<tagint> &); void create(const std::string &, const std::vector<tagint> &);
}; };

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@ -40,7 +40,7 @@ using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
TemperGrem::TemperGrem(LAMMPS *lmp) : Pointers(lmp) {} TemperGrem::TemperGrem(LAMMPS *lmp) : Command(lmp) {}
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */

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@ -20,11 +20,11 @@ CommandStyle(temper/grem,TemperGrem)
#ifndef LMP_TEMPER_GREM_H #ifndef LMP_TEMPER_GREM_H
#define LMP_TEMPER_GREM_H #define LMP_TEMPER_GREM_H
#include "pointers.h" #include "command.h"
namespace LAMMPS_NS { namespace LAMMPS_NS {
class TemperGrem : protected Pointers { class TemperGrem : protected Command {
public: public:
TemperGrem(class LAMMPS *); TemperGrem(class LAMMPS *);
~TemperGrem(); ~TemperGrem();

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@ -42,7 +42,7 @@ using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
TemperNPT::TemperNPT(LAMMPS *lmp) : Pointers(lmp) {} TemperNPT::TemperNPT(LAMMPS *lmp) : Command(lmp) {}
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */

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@ -21,11 +21,11 @@ CommandStyle(temper/npt,TemperNPT)
#ifndef LMP_TEMPERNPT_H #ifndef LMP_TEMPERNPT_H
#define LMP_TEMPERNPT_H #define LMP_TEMPERNPT_H
#include "pointers.h" #include "command.h"
namespace LAMMPS_NS { namespace LAMMPS_NS {
class TemperNPT : protected Pointers { class TemperNPT : protected Command {
public: public:
TemperNPT(class LAMMPS *); TemperNPT(class LAMMPS *);
~TemperNPT(); ~TemperNPT();

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@ -32,7 +32,7 @@ enum{REGULAR,ESKM};
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
DynamicalMatrix::DynamicalMatrix(LAMMPS *lmp) : Pointers(lmp), fp(nullptr) DynamicalMatrix::DynamicalMatrix(LAMMPS *lmp) : Command(lmp), fp(nullptr)
{ {
external_force_clear = 1; external_force_clear = 1;
} }

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@ -11,62 +11,62 @@ CommandStyle(dynamical_matrix,DynamicalMatrix)
#ifndef LMP_DYNAMICAL_MATRIX_H #ifndef LMP_DYNAMICAL_MATRIX_H
#define LMP_DYNAMICAL_MATRIX_H #define LMP_DYNAMICAL_MATRIX_H
#include "pointers.h" #include "command.h"
namespace LAMMPS_NS { namespace LAMMPS_NS {
class DynamicalMatrix : protected Pointers { class DynamicalMatrix : protected Command {
public: public:
DynamicalMatrix(class LAMMPS *); DynamicalMatrix(class LAMMPS *);
virtual ~DynamicalMatrix(); virtual ~DynamicalMatrix();
void command(int, char **); void command(int, char **);
void setup(); void setup();
protected: protected:
int eflag,vflag; // flags for energy/virial computation int eflag,vflag; // flags for energy/virial computation
int external_force_clear; // clear forces locally or externally int external_force_clear; // clear forces locally or externally
int triclinic; // 0 if domain is orthog, 1 if triclinic int triclinic; // 0 if domain is orthog, 1 if triclinic
int pairflag; int pairflag;
int pair_compute_flag; // 0 if pair->compute is skipped int pair_compute_flag; // 0 if pair->compute is skipped
int kspace_compute_flag; // 0 if kspace->compute is skipped int kspace_compute_flag; // 0 if kspace->compute is skipped
int nvec; // local atomic dof = length of xvec int nvec; // local atomic dof = length of xvec
void update_force(); void update_force();
void force_clear(); void force_clear();
virtual void openfile(const char* filename); virtual void openfile(const char* filename);
private: private:
void options(int, char **); void options(int, char **);
void calculateMatrix(); void calculateMatrix();
void dynmat_clear(double **dynmat); void dynmat_clear(double **dynmat);
void create_groupmap(); void create_groupmap();
void writeMatrix(double **dynmat); void writeMatrix(double **dynmat);
void convert_units(const char *style); void convert_units(const char *style);
void displace_atom(int local_idx, int direction, int magnitude); void displace_atom(int local_idx, int direction, int magnitude);
double conversion; double conversion;
double conv_energy; double conv_energy;
double conv_distance; double conv_distance;
double conv_mass; double conv_mass;
double del; double del;
int igroup,groupbit; int igroup,groupbit;
bigint gcount; // number of atoms in group bigint gcount; // number of atoms in group
bigint dynlen; // rank of dynamical matrix bigint dynlen; // rank of dynamical matrix
int scaleflag; int scaleflag;
int me; int me;
bigint *groupmap; bigint *groupmap;
int compressed; // 1 if dump file is written compressed, 0 no int compressed; // 1 if dump file is written compressed, 0 no
int binaryflag; // 1 if dump file is written binary, 0 no int binaryflag; // 1 if dump file is written binary, 0 no
int file_opened; // 1 if openfile method has been called, 0 no int file_opened; // 1 if openfile method has been called, 0 no
int file_flag; // 1 custom file name, 0 dynmat.dat int file_flag; // 1 custom file name, 0 dynmat.dat
FILE *fp; FILE *fp;
}; };
} }

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@ -32,7 +32,7 @@ enum{REGULAR,BALLISTICO};
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
ThirdOrder::ThirdOrder(LAMMPS *lmp) : Pointers(lmp), fp(nullptr) ThirdOrder::ThirdOrder(LAMMPS *lmp) : Command(lmp), fp(nullptr)
{ {
external_force_clear = 1; external_force_clear = 1;
} }

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@ -12,11 +12,11 @@ CommandStyle(third_order,ThirdOrder)
#ifndef LMP_THIRD_ORDER_H #ifndef LMP_THIRD_ORDER_H
#define LMP_THIRD_ORDER_H #define LMP_THIRD_ORDER_H
#include "pointers.h" #include "command.h"
namespace LAMMPS_NS { namespace LAMMPS_NS {
class ThirdOrder : protected Pointers { class ThirdOrder : protected Command {
public: public:
ThirdOrder(class LAMMPS *); ThirdOrder(class LAMMPS *);
virtual ~ThirdOrder(); virtual ~ThirdOrder();

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@ -51,7 +51,7 @@ enum{X,Y,Z};
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
Balance::Balance(LAMMPS *lmp) : Pointers(lmp) Balance::Balance(LAMMPS *lmp) : Command(lmp)
{ {
MPI_Comm_rank(world,&me); MPI_Comm_rank(world,&me);
MPI_Comm_size(world,&nprocs); MPI_Comm_size(world,&nprocs);

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@ -20,11 +20,11 @@ CommandStyle(balance,Balance)
#ifndef LMP_BALANCE_H #ifndef LMP_BALANCE_H
#define LMP_BALANCE_H #define LMP_BALANCE_H
#include "pointers.h" #include "command.h"
namespace LAMMPS_NS { namespace LAMMPS_NS {
class Balance : protected Pointers { class Balance : protected Command {
public: public:
class RCB *rcb; class RCB *rcb;
class FixStore *fixstore; // per-atom weights stored in FixStore class FixStore *fixstore; // per-atom weights stored in FixStore

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@ -35,7 +35,7 @@ enum{X=0,Y,Z,YZ,XZ,XY};
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
ChangeBox::ChangeBox(LAMMPS *lmp) : Pointers(lmp) {} ChangeBox::ChangeBox(LAMMPS *lmp) : Command(lmp) {}
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */

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@ -20,11 +20,11 @@ CommandStyle(change_box,ChangeBox)
#ifndef LMP_CHANGE_BOX_H #ifndef LMP_CHANGE_BOX_H
#define LMP_CHANGE_BOX_H #define LMP_CHANGE_BOX_H
#include "pointers.h" #include "command.h"
namespace LAMMPS_NS { namespace LAMMPS_NS {
class ChangeBox : protected Pointers { class ChangeBox : protected Command {
public: public:
ChangeBox(class LAMMPS *); ChangeBox(class LAMMPS *);
void command(int, char **); void command(int, char **);

29
src/command.h Normal file
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@ -0,0 +1,29 @@
/* -*- c++ -*- ----------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
Steve Plimpton, sjplimp@sandia.gov
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */
#ifndef LMP_COMMAND_H
#define LMP_COMMAND_H
#include "pointers.h"
namespace LAMMPS_NS {
class Command : protected Pointers {
public:
Command(class LAMMPS *lmp) : Pointers(lmp) {};
virtual void command(int, char **) = 0;
};
}
#endif

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@ -52,7 +52,7 @@ enum{NONE,RATIO,SUBSET};
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
CreateAtoms::CreateAtoms(LAMMPS *lmp) : Pointers(lmp), basistype(nullptr) {} CreateAtoms::CreateAtoms(LAMMPS *lmp) : Command(lmp), basistype(nullptr) {}
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */

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@ -20,11 +20,11 @@ CommandStyle(create_atoms,CreateAtoms)
#ifndef LMP_CREATE_ATOMS_H #ifndef LMP_CREATE_ATOMS_H
#define LMP_CREATE_ATOMS_H #define LMP_CREATE_ATOMS_H
#include "pointers.h" #include "command.h"
namespace LAMMPS_NS { namespace LAMMPS_NS {
class CreateAtoms : protected Pointers { class CreateAtoms : protected Command {
public: public:
CreateAtoms(class LAMMPS *); CreateAtoms(class LAMMPS *);
void command(int, char **); void command(int, char **);

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@ -38,7 +38,7 @@ enum{MANY,SBOND,SANGLE,SDIHEDRAL,SIMPROPER};
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
CreateBonds::CreateBonds(LAMMPS *lmp) : Pointers(lmp) {} CreateBonds::CreateBonds(LAMMPS *lmp) : Command(lmp) {}
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */

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@ -20,11 +20,11 @@ CommandStyle(create_bonds,CreateBonds)
#ifndef LMP_CREATE_BONDS_H #ifndef LMP_CREATE_BONDS_H
#define LMP_CREATE_BONDS_H #define LMP_CREATE_BONDS_H
#include "pointers.h" #include "command.h"
namespace LAMMPS_NS { namespace LAMMPS_NS {
class CreateBonds : protected Pointers { class CreateBonds : protected Command {
public: public:
CreateBonds(class LAMMPS *); CreateBonds(class LAMMPS *);
void command(int, char **); void command(int, char **);

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@ -12,22 +12,24 @@
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
#include "create_box.h" #include "create_box.h"
#include <cstring>
#include "atom.h" #include "atom.h"
#include "atom_vec.h" #include "atom_vec.h"
#include "comm.h"
#include "domain.h" #include "domain.h"
#include "error.h"
#include "force.h"
#include "region.h" #include "region.h"
#include "region_prism.h" #include "region_prism.h"
#include "force.h"
#include "comm.h"
#include "update.h" #include "update.h"
#include "error.h"
#include <cstring>
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
CreateBox::CreateBox(LAMMPS *lmp) : Pointers(lmp) {} CreateBox::CreateBox(LAMMPS *lmp) : Command(lmp) {}
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */

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@ -20,11 +20,11 @@ CommandStyle(create_box,CreateBox)
#ifndef LMP_CREATE_BOX_H #ifndef LMP_CREATE_BOX_H
#define LMP_CREATE_BOX_H #define LMP_CREATE_BOX_H
#include "pointers.h" #include "command.h"
namespace LAMMPS_NS { namespace LAMMPS_NS {
class CreateBox : protected Pointers { class CreateBox : protected Command {
public: public:
CreateBox(class LAMMPS *); CreateBox(class LAMMPS *);
void command(int, char **); void command(int, char **);

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@ -41,7 +41,7 @@ using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
DeleteAtoms::DeleteAtoms(LAMMPS *lmp) : Pointers(lmp) {} DeleteAtoms::DeleteAtoms(LAMMPS *lmp) : Command(lmp) {}
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */

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@ -20,12 +20,12 @@ CommandStyle(delete_atoms,DeleteAtoms)
#ifndef LMP_DELETE_ATOMS_H #ifndef LMP_DELETE_ATOMS_H
#define LMP_DELETE_ATOMS_H #define LMP_DELETE_ATOMS_H
#include "pointers.h" #include "command.h"
#include <map> #include <map>
namespace LAMMPS_NS { namespace LAMMPS_NS {
class DeleteAtoms : protected Pointers { class DeleteAtoms : protected Command {
public: public:
DeleteAtoms(class LAMMPS *); DeleteAtoms(class LAMMPS *);
void command(int, char **); void command(int, char **);

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@ -30,7 +30,7 @@ enum{MULTI,ATOM,BOND,ANGLE,DIHEDRAL,IMPROPER,STATS};
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
DeleteBonds::DeleteBonds(LAMMPS *lmp) : Pointers(lmp) {} DeleteBonds::DeleteBonds(LAMMPS *lmp) : Command(lmp) {}
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */

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@ -20,11 +20,11 @@ CommandStyle(delete_bonds,DeleteBonds)
#ifndef LMP_DELETE_BONDS_H #ifndef LMP_DELETE_BONDS_H
#define LMP_DELETE_BONDS_H #define LMP_DELETE_BONDS_H
#include "pointers.h" #include "command.h"
namespace LAMMPS_NS { namespace LAMMPS_NS {
class DeleteBonds : protected Pointers { class DeleteBonds : protected Command {
public: public:
DeleteBonds(class LAMMPS *); DeleteBonds(class LAMMPS *);
void command(int, char **); void command(int, char **);

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@ -26,13 +26,13 @@ CommandStyle(kim_query,Deprecated)
#ifndef LMP_DEPRECATED_H #ifndef LMP_DEPRECATED_H
#define LMP_DEPRECATED_H #define LMP_DEPRECATED_H
#include "pointers.h" #include "command.h"
namespace LAMMPS_NS { namespace LAMMPS_NS {
class Deprecated : protected Pointers { class Deprecated : protected Command {
public: public:
Deprecated(class LAMMPS *lmp) : Pointers(lmp) {}; Deprecated(class LAMMPS *lmp) : Command(lmp) {};
void command(int, char **); void command(int, char **);
}; };

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@ -42,7 +42,7 @@ enum{MOVE,RAMP,RANDOM,ROTATE};
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
DisplaceAtoms::DisplaceAtoms(LAMMPS *lmp) : Pointers(lmp) DisplaceAtoms::DisplaceAtoms(LAMMPS *lmp) : Command(lmp)
{ {
mvec = nullptr; mvec = nullptr;
} }

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@ -20,11 +20,11 @@ CommandStyle(displace_atoms,DisplaceAtoms)
#ifndef LMP_DISPLACE_ATOMS_H #ifndef LMP_DISPLACE_ATOMS_H
#define LMP_DISPLACE_ATOMS_H #define LMP_DISPLACE_ATOMS_H
#include "pointers.h" #include "command.h"
namespace LAMMPS_NS { namespace LAMMPS_NS {
class DisplaceAtoms : protected Pointers { class DisplaceAtoms : protected Command {
public: public:
DisplaceAtoms(class LAMMPS *); DisplaceAtoms(class LAMMPS *);
~DisplaceAtoms(); ~DisplaceAtoms();

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@ -20,15 +20,15 @@ CommandStyle(info,Info)
#ifndef LMP_INFO_H #ifndef LMP_INFO_H
#define LMP_INFO_H #define LMP_INFO_H
#include "pointers.h" #include "command.h"
#include <vector> #include <vector>
namespace LAMMPS_NS { namespace LAMMPS_NS {
class Info : protected Pointers { class Info : protected Command {
public: public:
Info(class LAMMPS *lmp) : Pointers(lmp) {}; Info(class LAMMPS *lmp) : Command(lmp) {};
void command(int, char **); void command(int, char **);
bool is_active(const char *, const char *); bool is_active(const char *, const char *);

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@ -25,7 +25,7 @@ using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
Minimize::Minimize(LAMMPS *lmp) : Pointers(lmp) {} Minimize::Minimize(LAMMPS *lmp) : Command(lmp) {}
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */

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@ -20,11 +20,11 @@ CommandStyle(minimize,Minimize)
#ifndef LMP_MINIMIZE_H #ifndef LMP_MINIMIZE_H
#define LMP_MINIMIZE_H #define LMP_MINIMIZE_H
#include "pointers.h" #include "command.h"
namespace LAMMPS_NS { namespace LAMMPS_NS {
class Minimize : protected Pointers { class Minimize : protected Command {
public: public:
Minimize(class LAMMPS *); Minimize(class LAMMPS *);
void command(int, char **); void command(int, char **);

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@ -11,10 +11,6 @@
See the README file in the top-level LAMMPS directory. See the README file in the top-level LAMMPS directory.
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
// lmptype.h must be first b/c this file uses MAXBIGINT and includes mpi.h
// due to OpenMPI bug which sets INT64_MAX via its mpi.h
// before lmptype.h can set flags to insure it is done correctly
#include "read_data.h" #include "read_data.h"
#include "angle.h" #include "angle.h"
@ -66,7 +62,7 @@ const char *suffixes[] = {"/cuda","/gpu","/opt","/omp","/kk",
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
ReadData::ReadData(LAMMPS *lmp) : Pointers(lmp) ReadData::ReadData(LAMMPS *lmp) : Command(lmp)
{ {
MPI_Comm_rank(world,&me); MPI_Comm_rank(world,&me);
line = new char[MAXLINE]; line = new char[MAXLINE];

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@ -20,11 +20,11 @@ CommandStyle(read_data,ReadData)
#ifndef LMP_READ_DATA_H #ifndef LMP_READ_DATA_H
#define LMP_READ_DATA_H #define LMP_READ_DATA_H
#include "pointers.h" #include "command.h"
namespace LAMMPS_NS { namespace LAMMPS_NS {
class ReadData : protected Pointers { class ReadData : protected Command {
public: public:
ReadData(class LAMMPS *); ReadData(class LAMMPS *);
~ReadData(); ~ReadData();

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@ -15,10 +15,6 @@
Contributing author: Timothy Sirk (ARL) Contributing author: Timothy Sirk (ARL)
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
// lmptype.h must be first b/c this file uses MAXBIGINT and includes mpi.h
// due to OpenMPI bug which sets INT64_MAX via its mpi.h
// before lmptype.h can set flags to insure it is done correctly
#include "read_dump.h" #include "read_dump.h"
#include "atom.h" #include "atom.h"
@ -46,7 +42,7 @@ enum{NOADD,YESADD,KEEPADD};
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
ReadDump::ReadDump(LAMMPS *lmp) : Pointers(lmp) ReadDump::ReadDump(LAMMPS *lmp) : Command(lmp)
{ {
MPI_Comm_rank(world,&me); MPI_Comm_rank(world,&me);
MPI_Comm_size(world,&nprocs); MPI_Comm_size(world,&nprocs);

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@ -22,11 +22,11 @@ CommandStyle(read_dump,ReadDump)
#ifndef LMP_READ_DUMP_H #ifndef LMP_READ_DUMP_H
#define LMP_READ_DUMP_H #define LMP_READ_DUMP_H
#include "pointers.h" #include "command.h"
namespace LAMMPS_NS { namespace LAMMPS_NS {
class ReadDump : protected Pointers { class ReadDump : protected Command {
public: public:
ReadDump(class LAMMPS *); ReadDump(class LAMMPS *);
~ReadDump(); ~ReadDump();

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@ -43,7 +43,7 @@ using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
ReadRestart::ReadRestart(LAMMPS *lmp) : Pointers(lmp) {} ReadRestart::ReadRestart(LAMMPS *lmp) : Command(lmp) {}
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */

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@ -20,11 +20,11 @@ CommandStyle(read_restart,ReadRestart)
#ifndef LMP_READ_RESTART_H #ifndef LMP_READ_RESTART_H
#define LMP_READ_RESTART_H #define LMP_READ_RESTART_H
#include "pointers.h" #include "command.h"
namespace LAMMPS_NS { namespace LAMMPS_NS {
class ReadRestart : protected Pointers { class ReadRestart : protected Command {
public: public:
ReadRestart(class LAMMPS *); ReadRestart(class LAMMPS *);
void command(int, char **); void command(int, char **);

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@ -31,7 +31,7 @@ using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
Replicate::Replicate(LAMMPS *lmp) : Pointers(lmp) {} Replicate::Replicate(LAMMPS *lmp) : Command(lmp) {}
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */

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@ -20,11 +20,11 @@ CommandStyle(replicate,Replicate)
#ifndef LMP_REPLICATE_H #ifndef LMP_REPLICATE_H
#define LMP_REPLICATE_H #define LMP_REPLICATE_H
#include "pointers.h" #include "command.h"
namespace LAMMPS_NS { namespace LAMMPS_NS {
class Replicate : protected Pointers { class Replicate : protected Command {
public: public:
Replicate(class LAMMPS *); Replicate(class LAMMPS *);
void command(int, char **); void command(int, char **);

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@ -29,7 +29,7 @@ using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
Rerun::Rerun(LAMMPS *lmp) : Pointers(lmp) {} Rerun::Rerun(LAMMPS *lmp) : Command(lmp) {}
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */

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@ -20,11 +20,11 @@ CommandStyle(rerun,Rerun)
#ifndef LMP_RERUN_H #ifndef LMP_RERUN_H
#define LMP_RERUN_H #define LMP_RERUN_H
#include "pointers.h" #include "command.h"
namespace LAMMPS_NS { namespace LAMMPS_NS {
class Rerun : protected Pointers { class Rerun : protected Command {
public: public:
Rerun(class LAMMPS *); Rerun(class LAMMPS *);
void command(int, char **); void command(int, char **);

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@ -43,7 +43,7 @@ static int compare_coords(const int, const int, void *);
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
ResetIDs::ResetIDs(LAMMPS *lmp) : Pointers(lmp) {} ResetIDs::ResetIDs(LAMMPS *lmp) : Command(lmp) {}
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */

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@ -20,11 +20,11 @@ CommandStyle(reset_atom_ids,ResetIDs)
#ifndef LMP_RESET_IDS_H #ifndef LMP_RESET_IDS_H
#define LMP_RESET_IDS_H #define LMP_RESET_IDS_H
#include "pointers.h" #include "command.h"
namespace LAMMPS_NS { namespace LAMMPS_NS {
class ResetIDs : protected Pointers { class ResetIDs : protected Command {
public: public:
struct AtomRvous { struct AtomRvous {
bigint ibin; bigint ibin;

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@ -32,7 +32,7 @@ using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
ResetMolIDs::ResetMolIDs(LAMMPS *lmp) : Pointers(lmp) { ResetMolIDs::ResetMolIDs(LAMMPS *lmp) : Command(lmp) {
cfa = nullptr; cfa = nullptr;
cca = nullptr; cca = nullptr;

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@ -20,11 +20,11 @@ CommandStyle(reset_mol_ids,ResetMolIDs)
#ifndef LMP_RESET_MOL_IDS_H #ifndef LMP_RESET_MOL_IDS_H
#define LMP_RESET_MOL_IDS_H #define LMP_RESET_MOL_IDS_H
#include "pointers.h" #include "command.h"
namespace LAMMPS_NS { namespace LAMMPS_NS {
class ResetMolIDs : protected Pointers { class ResetMolIDs : protected Command {
public: public:
ResetMolIDs(class LAMMPS *); ResetMolIDs(class LAMMPS *);
~ResetMolIDs(); ~ResetMolIDs();

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@ -31,7 +31,7 @@ using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
Run::Run(LAMMPS *lmp) : Pointers(lmp) {} Run::Run(LAMMPS *lmp) : Command(lmp) {}
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */

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@ -20,11 +20,11 @@ CommandStyle(run,Run)
#ifndef LMP_RUN_H #ifndef LMP_RUN_H
#define LMP_RUN_H #define LMP_RUN_H
#include "pointers.h" #include "command.h"
namespace LAMMPS_NS { namespace LAMMPS_NS {
class Run : protected Pointers { class Run : protected Command {
public: public:
Run(class LAMMPS *); Run(class LAMMPS *);
void command(int, char **); void command(int, char **);

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@ -20,13 +20,13 @@ CommandStyle(set,Set)
#ifndef LMP_SET_H #ifndef LMP_SET_H
#define LMP_SET_H #define LMP_SET_H
#include "pointers.h" #include "command.h"
namespace LAMMPS_NS { namespace LAMMPS_NS {
class Set : protected Pointers { class Set : protected Command {
public: public:
Set(class LAMMPS *lmp) : Pointers(lmp) {}; Set(class LAMMPS *lmp) : Command(lmp) {};
void command(int, char **); void command(int, char **);
private: private:

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@ -42,7 +42,7 @@ enum{NONE,CONSTANT,EQUAL,ATOM};
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
Velocity::Velocity(LAMMPS *lmp) : Pointers(lmp) {} Velocity::Velocity(LAMMPS *lmp) : Command(lmp) {}
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */

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@ -20,11 +20,11 @@ CommandStyle(velocity,Velocity)
#ifndef LMP_VELOCITY_H #ifndef LMP_VELOCITY_H
#define LMP_VELOCITY_H #define LMP_VELOCITY_H
#include "pointers.h" #include "command.h"
namespace LAMMPS_NS { namespace LAMMPS_NS {
class Velocity : protected Pointers { class Velocity : protected Command {
public: public:
Velocity(class LAMMPS *); Velocity(class LAMMPS *);
void command(int, char **); void command(int, char **);

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@ -20,13 +20,13 @@ CommandStyle(write_coeff,WriteCoeff)
#ifndef LMP_WRITE_COEFF_H #ifndef LMP_WRITE_COEFF_H
#define LMP_WRITE_COEFF_H #define LMP_WRITE_COEFF_H
#include "pointers.h" #include "command.h"
namespace LAMMPS_NS { namespace LAMMPS_NS {
class WriteCoeff : protected Pointers { class WriteCoeff : protected Command {
public: public:
WriteCoeff(class LAMMPS *lmp) : Pointers(lmp) {}; WriteCoeff(class LAMMPS *lmp) : Command(lmp) {};
void command(int, char **); void command(int, char **);
}; };

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@ -41,7 +41,7 @@ enum{ELLIPSOID,LINE,TRIANGLE,BODY}; // also in AtomVecHybrid
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
WriteData::WriteData(LAMMPS *lmp) : Pointers(lmp) WriteData::WriteData(LAMMPS *lmp) : Command(lmp)
{ {
MPI_Comm_rank(world,&me); MPI_Comm_rank(world,&me);
MPI_Comm_size(world,&nprocs); MPI_Comm_size(world,&nprocs);

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@ -20,11 +20,11 @@ CommandStyle(write_data,WriteData)
#ifndef LMP_WRITE_DATA_H #ifndef LMP_WRITE_DATA_H
#define LMP_WRITE_DATA_H #define LMP_WRITE_DATA_H
#include "pointers.h" #include "command.h"
namespace LAMMPS_NS { namespace LAMMPS_NS {
class WriteData : protected Pointers { class WriteData : protected Command {
public: public:
WriteData(class LAMMPS *); WriteData(class LAMMPS *);
void command(int, char **); void command(int, char **);

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@ -20,13 +20,13 @@ CommandStyle(write_dump,WriteDump)
#ifndef LMP_WRITE_DUMP_H #ifndef LMP_WRITE_DUMP_H
#define LMP_WRITE_DUMP_H #define LMP_WRITE_DUMP_H
#include "pointers.h" #include "command.h"
namespace LAMMPS_NS { namespace LAMMPS_NS {
class WriteDump : protected Pointers { class WriteDump : protected Command {
public: public:
WriteDump(class LAMMPS *lmp) : Pointers(lmp) {}; WriteDump(class LAMMPS *lmp) : Command(lmp) {};
void command(int, char **); void command(int, char **);
}; };

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@ -43,7 +43,7 @@ using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
WriteRestart::WriteRestart(LAMMPS *lmp) : Pointers(lmp) WriteRestart::WriteRestart(LAMMPS *lmp) : Command(lmp)
{ {
MPI_Comm_rank(world,&me); MPI_Comm_rank(world,&me);
MPI_Comm_size(world,&nprocs); MPI_Comm_size(world,&nprocs);

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@ -20,11 +20,11 @@ CommandStyle(write_restart,WriteRestart)
#ifndef LMP_WRITE_RESTART_H #ifndef LMP_WRITE_RESTART_H
#define LMP_WRITE_RESTART_H #define LMP_WRITE_RESTART_H
#include "pointers.h" #include "command.h"
namespace LAMMPS_NS { namespace LAMMPS_NS {
class WriteRestart : protected Pointers { class WriteRestart : protected Command {
public: public:
WriteRestart(class LAMMPS *); WriteRestart(class LAMMPS *);
void command(int, char **); void command(int, char **);