provide Command base class in command.h for deriving command styles from
This commit is contained in:
@ -2,16 +2,16 @@
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#include "lammpsplugin.h"
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#include "comm.h"
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#include "command.h"
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#include "error.h"
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#include "pointers.h"
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#include "version.h"
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#include <cstring>
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namespace LAMMPS_NS {
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class Hello : protected Pointers {
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class Hello : protected Command {
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public:
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Hello(class LAMMPS *lmp) : Pointers(lmp) {};
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Hello(class LAMMPS *lmp) : Command(lmp) {};
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void command(int, char **);
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};
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}
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@ -62,13 +62,13 @@ CommandStyle(kim,KimCommand)
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#ifndef LMP_KIM_COMMAND_H
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#define LMP_KIM_COMMAND_H
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#include "pointers.h"
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#include "command.h"
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namespace LAMMPS_NS {
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class KimCommand : protected Pointers {
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class KimCommand : protected Command {
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public:
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KimCommand(class LAMMPS *lmp) : Pointers(lmp) {};
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KimCommand(class LAMMPS *lmp) : Command(lmp) {};
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void command(int, char **);
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};
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@ -20,13 +20,13 @@ CommandStyle(message,Message)
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#ifndef LMP_MESSAGE_H
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#define LMP_MESSAGE_H
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#include "pointers.h"
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#include "command.h"
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namespace LAMMPS_NS {
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class Message : protected Pointers {
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class Message : protected Command {
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public:
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Message(class LAMMPS *lmp) : Pointers(lmp) {};
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Message(class LAMMPS *lmp) : Command(lmp) {};
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void command(int, char **);
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private:
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@ -20,13 +20,13 @@ CommandStyle(server,Server)
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#ifndef LMP_SERVER_H
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#define LMP_SERVER_H
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#include "pointers.h"
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#include "command.h"
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namespace LAMMPS_NS {
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class Server : protected Pointers {
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class Server : protected Command {
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public:
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Server(class LAMMPS *lmp) : Pointers(lmp) {};
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Server(class LAMMPS *lmp) : Command(lmp) {};
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void command(int, char **);
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};
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@ -41,7 +41,7 @@ namespace LAMMPS_NS
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/* ---------------------------------------------------------------------- */
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Plugin::Plugin(LAMMPS *lmp) : Pointers(lmp) {}
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Plugin::Plugin(LAMMPS *lmp) : Command(lmp) {}
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/* ---------------------------------------------------------------------- */
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@ -21,12 +21,12 @@ CommandStyle(plugin,Plugin)
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#define LMP_PLUGIN_H
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#include "lammpsplugin.h"
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#include "pointers.h"
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#include "command.h"
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namespace LAMMPS_NS
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{
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class Plugin : protected Pointers {
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class Plugin : protected Command {
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public:
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Plugin(class LAMMPS *);
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void command(int, char **);
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@ -38,7 +38,7 @@ enum{NOHYPER,GLOBAL,LOCAL};
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/* ---------------------------------------------------------------------- */
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Hyper::Hyper(LAMMPS *lmp) : Pointers(lmp), dumplist(nullptr) {}
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Hyper::Hyper(LAMMPS *lmp) : Command(lmp), dumplist(nullptr) {}
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/* ----------------------------------------------------------------------
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perform hyperdynamics simulation
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@ -20,11 +20,11 @@ CommandStyle(hyper,Hyper)
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#ifndef LMP_HYPER_H
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#define LMP_HYPER_H
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#include "pointers.h"
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#include "command.h"
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namespace LAMMPS_NS {
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class Hyper : protected Pointers {
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class Hyper : protected Command {
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public:
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Hyper(class LAMMPS *);
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~Hyper() {}
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@ -42,7 +42,7 @@ using namespace MathConst;
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/* ---------------------------------------------------------------------- */
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NEB::NEB(LAMMPS *lmp) : Pointers(lmp), all(nullptr), rdist(nullptr) {}
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NEB::NEB(LAMMPS *lmp) : Command(lmp), all(nullptr), rdist(nullptr) {}
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/* ----------------------------------------------------------------------
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internal NEB constructor, called from TAD
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@ -50,7 +50,7 @@ NEB::NEB(LAMMPS *lmp) : Pointers(lmp), all(nullptr), rdist(nullptr) {}
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NEB::NEB(LAMMPS *lmp, double etol_in, double ftol_in, int n1steps_in,
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int n2steps_in, int nevery_in, double *buf_init, double *buf_final)
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: Pointers(lmp), all(nullptr), rdist(nullptr)
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: Command(lmp), all(nullptr), rdist(nullptr)
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{
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double delx,dely,delz;
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@ -20,11 +20,11 @@ CommandStyle(neb,NEB)
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#ifndef LMP_NEB_H
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#define LMP_NEB_H
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#include "pointers.h"
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#include "command.h"
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namespace LAMMPS_NS {
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class NEB : protected Pointers {
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class NEB : protected Command {
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public:
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NEB(class LAMMPS *);
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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};
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/* ---------------------------------------------------------------------- */
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PRD::PRD(LAMMPS *lmp) : Pointers(lmp) {}
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PRD::PRD(LAMMPS *lmp) : Command(lmp) {}
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/* ----------------------------------------------------------------------
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perform PRD simulation on one or more replicas
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@ -20,11 +20,11 @@ CommandStyle(prd,PRD)
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#ifndef LMP_PRD_H
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#define LMP_PRD_H
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#include "pointers.h"
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#include "command.h"
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namespace LAMMPS_NS {
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class PRD : protected Pointers {
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class PRD : protected Command {
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public:
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PRD(class LAMMPS *);
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~PRD() {}
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@ -43,7 +43,7 @@ using namespace LAMMPS_NS;
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/* ---------------------------------------------------------------------- */
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TAD::TAD(LAMMPS *lmp) : Pointers(lmp) {}
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TAD::TAD(LAMMPS *lmp) : Command(lmp) {}
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/* ---------------------------------------------------------------------- */
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@ -20,11 +20,11 @@ CommandStyle(tad,TAD)
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#ifndef LMP_TAD_H
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#define LMP_TAD_H
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#include "pointers.h"
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#include "command.h"
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namespace LAMMPS_NS {
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class TAD : protected Pointers {
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class TAD : protected Command {
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public:
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TAD(class LAMMPS *);
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~TAD();
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@ -40,7 +40,7 @@ using namespace LAMMPS_NS;
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/* ---------------------------------------------------------------------- */
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Temper::Temper(LAMMPS *lmp) : Pointers(lmp) {}
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Temper::Temper(LAMMPS *lmp) : Command(lmp) {}
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/* ---------------------------------------------------------------------- */
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@ -20,11 +20,11 @@ CommandStyle(temper,Temper)
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#ifndef LMP_TEMPER_H
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#define LMP_TEMPER_H
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#include "pointers.h"
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#include "command.h"
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namespace LAMMPS_NS {
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class Temper : protected Pointers {
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class Temper : protected Command {
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public:
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Temper(class LAMMPS *);
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~Temper();
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@ -67,7 +67,7 @@ static const char cite_neb_spin[] =
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/* ---------------------------------------------------------------------- */
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NEBSpin::NEBSpin(LAMMPS *lmp) : Pointers(lmp) {
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NEBSpin::NEBSpin(LAMMPS *lmp) : Command(lmp) {
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if (lmp->citeme) lmp->citeme->add(cite_neb_spin);
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}
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@ -20,11 +20,11 @@ CommandStyle(neb/spin,NEBSpin)
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#ifndef LMP_NEB_SPIN_H
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#define LMP_NEB_SPIN_H
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#include "pointers.h"
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#include "command.h"
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namespace LAMMPS_NS {
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class NEBSpin : protected Pointers {
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class NEBSpin : protected Command {
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public:
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NEBSpin(class LAMMPS *);
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~NEBSpin();
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@ -22,13 +22,13 @@ CommandStyle(group2ndx,Group2Ndx)
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#ifndef LMP_GROUP_NDX_H
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#define LMP_GROUP_NDX_H
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#include "pointers.h"
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#include "command.h"
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namespace LAMMPS_NS {
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class Group2Ndx : protected Pointers {
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class Group2Ndx : protected Command {
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public:
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Group2Ndx(class LAMMPS *lmp) : Pointers(lmp) {};
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Group2Ndx(class LAMMPS *lmp) : Command(lmp) {};
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void command(int, char **);
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private:
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void write_group(FILE *, int);
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@ -22,14 +22,14 @@ CommandStyle(ndx2group,Ndx2Group)
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#ifndef LMP_NDX_GROUP_H
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#define LMP_NDX_GROUP_H
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#include "pointers.h"
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#include "command.h"
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#include <vector>
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namespace LAMMPS_NS {
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class Ndx2Group : protected Pointers {
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class Ndx2Group : protected Command {
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public:
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Ndx2Group(class LAMMPS *lmp) : Pointers(lmp) {};
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Ndx2Group(class LAMMPS *lmp) : Command(lmp) {};
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void command(int, char **);
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void create(const std::string &, const std::vector<tagint> &);
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};
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@ -40,7 +40,7 @@ using namespace LAMMPS_NS;
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/* ---------------------------------------------------------------------- */
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TemperGrem::TemperGrem(LAMMPS *lmp) : Pointers(lmp) {}
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TemperGrem::TemperGrem(LAMMPS *lmp) : Command(lmp) {}
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/* ---------------------------------------------------------------------- */
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@ -20,11 +20,11 @@ CommandStyle(temper/grem,TemperGrem)
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#ifndef LMP_TEMPER_GREM_H
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#define LMP_TEMPER_GREM_H
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#include "pointers.h"
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#include "command.h"
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namespace LAMMPS_NS {
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class TemperGrem : protected Pointers {
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class TemperGrem : protected Command {
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public:
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TemperGrem(class LAMMPS *);
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~TemperGrem();
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@ -42,7 +42,7 @@ using namespace LAMMPS_NS;
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/* ---------------------------------------------------------------------- */
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TemperNPT::TemperNPT(LAMMPS *lmp) : Pointers(lmp) {}
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TemperNPT::TemperNPT(LAMMPS *lmp) : Command(lmp) {}
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/* ---------------------------------------------------------------------- */
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@ -21,11 +21,11 @@ CommandStyle(temper/npt,TemperNPT)
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#ifndef LMP_TEMPERNPT_H
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#define LMP_TEMPERNPT_H
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#include "pointers.h"
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#include "command.h"
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namespace LAMMPS_NS {
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class TemperNPT : protected Pointers {
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class TemperNPT : protected Command {
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public:
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TemperNPT(class LAMMPS *);
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~TemperNPT();
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@ -32,7 +32,7 @@ enum{REGULAR,ESKM};
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/* ---------------------------------------------------------------------- */
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DynamicalMatrix::DynamicalMatrix(LAMMPS *lmp) : Pointers(lmp), fp(nullptr)
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DynamicalMatrix::DynamicalMatrix(LAMMPS *lmp) : Command(lmp), fp(nullptr)
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{
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external_force_clear = 1;
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}
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@ -11,62 +11,62 @@ CommandStyle(dynamical_matrix,DynamicalMatrix)
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#ifndef LMP_DYNAMICAL_MATRIX_H
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#define LMP_DYNAMICAL_MATRIX_H
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#include "pointers.h"
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#include "command.h"
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namespace LAMMPS_NS {
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class DynamicalMatrix : protected Pointers {
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public:
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DynamicalMatrix(class LAMMPS *);
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virtual ~DynamicalMatrix();
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void command(int, char **);
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void setup();
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class DynamicalMatrix : protected Command {
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public:
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DynamicalMatrix(class LAMMPS *);
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virtual ~DynamicalMatrix();
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void command(int, char **);
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void setup();
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protected:
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int eflag,vflag; // flags for energy/virial computation
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int external_force_clear; // clear forces locally or externally
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protected:
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int eflag,vflag; // flags for energy/virial computation
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int external_force_clear; // clear forces locally or externally
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int triclinic; // 0 if domain is orthog, 1 if triclinic
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int pairflag;
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int triclinic; // 0 if domain is orthog, 1 if triclinic
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int pairflag;
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int pair_compute_flag; // 0 if pair->compute is skipped
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int kspace_compute_flag; // 0 if kspace->compute is skipped
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int pair_compute_flag; // 0 if pair->compute is skipped
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int kspace_compute_flag; // 0 if kspace->compute is skipped
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int nvec; // local atomic dof = length of xvec
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int nvec; // local atomic dof = length of xvec
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void update_force();
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void force_clear();
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virtual void openfile(const char* filename);
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void update_force();
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void force_clear();
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virtual void openfile(const char* filename);
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private:
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void options(int, char **);
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void calculateMatrix();
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void dynmat_clear(double **dynmat);
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void create_groupmap();
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void writeMatrix(double **dynmat);
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void convert_units(const char *style);
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void displace_atom(int local_idx, int direction, int magnitude);
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private:
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void options(int, char **);
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void calculateMatrix();
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void dynmat_clear(double **dynmat);
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void create_groupmap();
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void writeMatrix(double **dynmat);
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void convert_units(const char *style);
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void displace_atom(int local_idx, int direction, int magnitude);
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double conversion;
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double conv_energy;
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double conv_distance;
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double conv_mass;
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double del;
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int igroup,groupbit;
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bigint gcount; // number of atoms in group
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bigint dynlen; // rank of dynamical matrix
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int scaleflag;
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int me;
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bigint *groupmap;
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double conversion;
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double conv_energy;
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double conv_distance;
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double conv_mass;
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double del;
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int igroup,groupbit;
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bigint gcount; // number of atoms in group
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bigint dynlen; // rank of dynamical matrix
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int scaleflag;
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int me;
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bigint *groupmap;
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int compressed; // 1 if dump file is written compressed, 0 no
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int binaryflag; // 1 if dump file is written binary, 0 no
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int file_opened; // 1 if openfile method has been called, 0 no
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int file_flag; // 1 custom file name, 0 dynmat.dat
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int compressed; // 1 if dump file is written compressed, 0 no
|
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int binaryflag; // 1 if dump file is written binary, 0 no
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int file_opened; // 1 if openfile method has been called, 0 no
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int file_flag; // 1 custom file name, 0 dynmat.dat
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|
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FILE *fp;
|
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};
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FILE *fp;
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};
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}
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||||
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||||
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||||
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@ -32,7 +32,7 @@ enum{REGULAR,BALLISTICO};
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/* ---------------------------------------------------------------------- */
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ThirdOrder::ThirdOrder(LAMMPS *lmp) : Pointers(lmp), fp(nullptr)
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ThirdOrder::ThirdOrder(LAMMPS *lmp) : Command(lmp), fp(nullptr)
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{
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external_force_clear = 1;
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}
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@ -12,11 +12,11 @@ CommandStyle(third_order,ThirdOrder)
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#ifndef LMP_THIRD_ORDER_H
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#define LMP_THIRD_ORDER_H
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#include "pointers.h"
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#include "command.h"
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namespace LAMMPS_NS {
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|
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class ThirdOrder : protected Pointers {
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class ThirdOrder : protected Command {
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public:
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ThirdOrder(class LAMMPS *);
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virtual ~ThirdOrder();
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||||
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@ -51,7 +51,7 @@ enum{X,Y,Z};
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|
||||
/* ---------------------------------------------------------------------- */
|
||||
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Balance::Balance(LAMMPS *lmp) : Pointers(lmp)
|
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Balance::Balance(LAMMPS *lmp) : Command(lmp)
|
||||
{
|
||||
MPI_Comm_rank(world,&me);
|
||||
MPI_Comm_size(world,&nprocs);
|
||||
|
||||
@ -20,11 +20,11 @@ CommandStyle(balance,Balance)
|
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#ifndef LMP_BALANCE_H
|
||||
#define LMP_BALANCE_H
|
||||
|
||||
#include "pointers.h"
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||||
#include "command.h"
|
||||
|
||||
namespace LAMMPS_NS {
|
||||
|
||||
class Balance : protected Pointers {
|
||||
class Balance : protected Command {
|
||||
public:
|
||||
class RCB *rcb;
|
||||
class FixStore *fixstore; // per-atom weights stored in FixStore
|
||||
|
||||
@ -35,7 +35,7 @@ enum{X=0,Y,Z,YZ,XZ,XY};
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
ChangeBox::ChangeBox(LAMMPS *lmp) : Pointers(lmp) {}
|
||||
ChangeBox::ChangeBox(LAMMPS *lmp) : Command(lmp) {}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
|
||||
@ -20,11 +20,11 @@ CommandStyle(change_box,ChangeBox)
|
||||
#ifndef LMP_CHANGE_BOX_H
|
||||
#define LMP_CHANGE_BOX_H
|
||||
|
||||
#include "pointers.h"
|
||||
#include "command.h"
|
||||
|
||||
namespace LAMMPS_NS {
|
||||
|
||||
class ChangeBox : protected Pointers {
|
||||
class ChangeBox : protected Command {
|
||||
public:
|
||||
ChangeBox(class LAMMPS *);
|
||||
void command(int, char **);
|
||||
|
||||
29
src/command.h
Normal file
29
src/command.h
Normal file
@ -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
|
||||
@ -52,7 +52,7 @@ enum{NONE,RATIO,SUBSET};
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
CreateAtoms::CreateAtoms(LAMMPS *lmp) : Pointers(lmp), basistype(nullptr) {}
|
||||
CreateAtoms::CreateAtoms(LAMMPS *lmp) : Command(lmp), basistype(nullptr) {}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
|
||||
@ -20,11 +20,11 @@ CommandStyle(create_atoms,CreateAtoms)
|
||||
#ifndef LMP_CREATE_ATOMS_H
|
||||
#define LMP_CREATE_ATOMS_H
|
||||
|
||||
#include "pointers.h"
|
||||
#include "command.h"
|
||||
|
||||
namespace LAMMPS_NS {
|
||||
|
||||
class CreateAtoms : protected Pointers {
|
||||
class CreateAtoms : protected Command {
|
||||
public:
|
||||
CreateAtoms(class LAMMPS *);
|
||||
void command(int, char **);
|
||||
|
||||
@ -38,7 +38,7 @@ enum{MANY,SBOND,SANGLE,SDIHEDRAL,SIMPROPER};
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
CreateBonds::CreateBonds(LAMMPS *lmp) : Pointers(lmp) {}
|
||||
CreateBonds::CreateBonds(LAMMPS *lmp) : Command(lmp) {}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
|
||||
@ -20,11 +20,11 @@ CommandStyle(create_bonds,CreateBonds)
|
||||
#ifndef LMP_CREATE_BONDS_H
|
||||
#define LMP_CREATE_BONDS_H
|
||||
|
||||
#include "pointers.h"
|
||||
#include "command.h"
|
||||
|
||||
namespace LAMMPS_NS {
|
||||
|
||||
class CreateBonds : protected Pointers {
|
||||
class CreateBonds : protected Command {
|
||||
public:
|
||||
CreateBonds(class LAMMPS *);
|
||||
void command(int, char **);
|
||||
|
||||
@ -12,22 +12,24 @@
|
||||
------------------------------------------------------------------------- */
|
||||
|
||||
#include "create_box.h"
|
||||
#include <cstring>
|
||||
|
||||
#include "atom.h"
|
||||
#include "atom_vec.h"
|
||||
#include "comm.h"
|
||||
#include "domain.h"
|
||||
#include "error.h"
|
||||
#include "force.h"
|
||||
#include "region.h"
|
||||
#include "region_prism.h"
|
||||
#include "force.h"
|
||||
#include "comm.h"
|
||||
#include "update.h"
|
||||
#include "error.h"
|
||||
|
||||
#include <cstring>
|
||||
|
||||
using namespace LAMMPS_NS;
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
CreateBox::CreateBox(LAMMPS *lmp) : Pointers(lmp) {}
|
||||
CreateBox::CreateBox(LAMMPS *lmp) : Command(lmp) {}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
|
||||
@ -20,11 +20,11 @@ CommandStyle(create_box,CreateBox)
|
||||
#ifndef LMP_CREATE_BOX_H
|
||||
#define LMP_CREATE_BOX_H
|
||||
|
||||
#include "pointers.h"
|
||||
#include "command.h"
|
||||
|
||||
namespace LAMMPS_NS {
|
||||
|
||||
class CreateBox : protected Pointers {
|
||||
class CreateBox : protected Command {
|
||||
public:
|
||||
CreateBox(class LAMMPS *);
|
||||
void command(int, char **);
|
||||
|
||||
@ -41,7 +41,7 @@ using namespace LAMMPS_NS;
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
DeleteAtoms::DeleteAtoms(LAMMPS *lmp) : Pointers(lmp) {}
|
||||
DeleteAtoms::DeleteAtoms(LAMMPS *lmp) : Command(lmp) {}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
|
||||
@ -20,12 +20,12 @@ CommandStyle(delete_atoms,DeleteAtoms)
|
||||
#ifndef LMP_DELETE_ATOMS_H
|
||||
#define LMP_DELETE_ATOMS_H
|
||||
|
||||
#include "pointers.h"
|
||||
#include "command.h"
|
||||
#include <map>
|
||||
|
||||
namespace LAMMPS_NS {
|
||||
|
||||
class DeleteAtoms : protected Pointers {
|
||||
class DeleteAtoms : protected Command {
|
||||
public:
|
||||
DeleteAtoms(class LAMMPS *);
|
||||
void command(int, char **);
|
||||
|
||||
@ -30,7 +30,7 @@ enum{MULTI,ATOM,BOND,ANGLE,DIHEDRAL,IMPROPER,STATS};
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
DeleteBonds::DeleteBonds(LAMMPS *lmp) : Pointers(lmp) {}
|
||||
DeleteBonds::DeleteBonds(LAMMPS *lmp) : Command(lmp) {}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
|
||||
@ -20,11 +20,11 @@ CommandStyle(delete_bonds,DeleteBonds)
|
||||
#ifndef LMP_DELETE_BONDS_H
|
||||
#define LMP_DELETE_BONDS_H
|
||||
|
||||
#include "pointers.h"
|
||||
#include "command.h"
|
||||
|
||||
namespace LAMMPS_NS {
|
||||
|
||||
class DeleteBonds : protected Pointers {
|
||||
class DeleteBonds : protected Command {
|
||||
public:
|
||||
DeleteBonds(class LAMMPS *);
|
||||
void command(int, char **);
|
||||
|
||||
@ -26,13 +26,13 @@ CommandStyle(kim_query,Deprecated)
|
||||
#ifndef LMP_DEPRECATED_H
|
||||
#define LMP_DEPRECATED_H
|
||||
|
||||
#include "pointers.h"
|
||||
#include "command.h"
|
||||
|
||||
namespace LAMMPS_NS {
|
||||
|
||||
class Deprecated : protected Pointers {
|
||||
class Deprecated : protected Command {
|
||||
public:
|
||||
Deprecated(class LAMMPS *lmp) : Pointers(lmp) {};
|
||||
Deprecated(class LAMMPS *lmp) : Command(lmp) {};
|
||||
void command(int, char **);
|
||||
};
|
||||
|
||||
|
||||
@ -42,7 +42,7 @@ enum{MOVE,RAMP,RANDOM,ROTATE};
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
DisplaceAtoms::DisplaceAtoms(LAMMPS *lmp) : Pointers(lmp)
|
||||
DisplaceAtoms::DisplaceAtoms(LAMMPS *lmp) : Command(lmp)
|
||||
{
|
||||
mvec = nullptr;
|
||||
}
|
||||
|
||||
@ -20,11 +20,11 @@ CommandStyle(displace_atoms,DisplaceAtoms)
|
||||
#ifndef LMP_DISPLACE_ATOMS_H
|
||||
#define LMP_DISPLACE_ATOMS_H
|
||||
|
||||
#include "pointers.h"
|
||||
#include "command.h"
|
||||
|
||||
namespace LAMMPS_NS {
|
||||
|
||||
class DisplaceAtoms : protected Pointers {
|
||||
class DisplaceAtoms : protected Command {
|
||||
public:
|
||||
DisplaceAtoms(class LAMMPS *);
|
||||
~DisplaceAtoms();
|
||||
|
||||
@ -20,15 +20,15 @@ CommandStyle(info,Info)
|
||||
#ifndef LMP_INFO_H
|
||||
#define LMP_INFO_H
|
||||
|
||||
#include "pointers.h"
|
||||
#include "command.h"
|
||||
|
||||
#include <vector>
|
||||
|
||||
namespace LAMMPS_NS {
|
||||
|
||||
class Info : protected Pointers {
|
||||
class Info : protected Command {
|
||||
public:
|
||||
Info(class LAMMPS *lmp) : Pointers(lmp) {};
|
||||
Info(class LAMMPS *lmp) : Command(lmp) {};
|
||||
void command(int, char **);
|
||||
|
||||
bool is_active(const char *, const char *);
|
||||
|
||||
@ -25,7 +25,7 @@ using namespace LAMMPS_NS;
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
Minimize::Minimize(LAMMPS *lmp) : Pointers(lmp) {}
|
||||
Minimize::Minimize(LAMMPS *lmp) : Command(lmp) {}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
|
||||
@ -20,11 +20,11 @@ CommandStyle(minimize,Minimize)
|
||||
#ifndef LMP_MINIMIZE_H
|
||||
#define LMP_MINIMIZE_H
|
||||
|
||||
#include "pointers.h"
|
||||
#include "command.h"
|
||||
|
||||
namespace LAMMPS_NS {
|
||||
|
||||
class Minimize : protected Pointers {
|
||||
class Minimize : protected Command {
|
||||
public:
|
||||
Minimize(class LAMMPS *);
|
||||
void command(int, char **);
|
||||
|
||||
@ -11,10 +11,6 @@
|
||||
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 "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);
|
||||
line = new char[MAXLINE];
|
||||
|
||||
@ -20,11 +20,11 @@ CommandStyle(read_data,ReadData)
|
||||
#ifndef LMP_READ_DATA_H
|
||||
#define LMP_READ_DATA_H
|
||||
|
||||
#include "pointers.h"
|
||||
#include "command.h"
|
||||
|
||||
namespace LAMMPS_NS {
|
||||
|
||||
class ReadData : protected Pointers {
|
||||
class ReadData : protected Command {
|
||||
public:
|
||||
ReadData(class LAMMPS *);
|
||||
~ReadData();
|
||||
|
||||
@ -15,10 +15,6 @@
|
||||
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 "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_size(world,&nprocs);
|
||||
|
||||
@ -22,11 +22,11 @@ CommandStyle(read_dump,ReadDump)
|
||||
#ifndef LMP_READ_DUMP_H
|
||||
#define LMP_READ_DUMP_H
|
||||
|
||||
#include "pointers.h"
|
||||
#include "command.h"
|
||||
|
||||
namespace LAMMPS_NS {
|
||||
|
||||
class ReadDump : protected Pointers {
|
||||
class ReadDump : protected Command {
|
||||
public:
|
||||
ReadDump(class LAMMPS *);
|
||||
~ReadDump();
|
||||
|
||||
@ -43,7 +43,7 @@ using namespace LAMMPS_NS;
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
ReadRestart::ReadRestart(LAMMPS *lmp) : Pointers(lmp) {}
|
||||
ReadRestart::ReadRestart(LAMMPS *lmp) : Command(lmp) {}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
|
||||
@ -20,11 +20,11 @@ CommandStyle(read_restart,ReadRestart)
|
||||
#ifndef LMP_READ_RESTART_H
|
||||
#define LMP_READ_RESTART_H
|
||||
|
||||
#include "pointers.h"
|
||||
#include "command.h"
|
||||
|
||||
namespace LAMMPS_NS {
|
||||
|
||||
class ReadRestart : protected Pointers {
|
||||
class ReadRestart : protected Command {
|
||||
public:
|
||||
ReadRestart(class LAMMPS *);
|
||||
void command(int, char **);
|
||||
|
||||
@ -31,7 +31,7 @@ using namespace LAMMPS_NS;
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
Replicate::Replicate(LAMMPS *lmp) : Pointers(lmp) {}
|
||||
Replicate::Replicate(LAMMPS *lmp) : Command(lmp) {}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
|
||||
@ -20,11 +20,11 @@ CommandStyle(replicate,Replicate)
|
||||
#ifndef LMP_REPLICATE_H
|
||||
#define LMP_REPLICATE_H
|
||||
|
||||
#include "pointers.h"
|
||||
#include "command.h"
|
||||
|
||||
namespace LAMMPS_NS {
|
||||
|
||||
class Replicate : protected Pointers {
|
||||
class Replicate : protected Command {
|
||||
public:
|
||||
Replicate(class LAMMPS *);
|
||||
void command(int, char **);
|
||||
|
||||
@ -29,7 +29,7 @@ using namespace LAMMPS_NS;
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
Rerun::Rerun(LAMMPS *lmp) : Pointers(lmp) {}
|
||||
Rerun::Rerun(LAMMPS *lmp) : Command(lmp) {}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
|
||||
@ -20,11 +20,11 @@ CommandStyle(rerun,Rerun)
|
||||
#ifndef LMP_RERUN_H
|
||||
#define LMP_RERUN_H
|
||||
|
||||
#include "pointers.h"
|
||||
#include "command.h"
|
||||
|
||||
namespace LAMMPS_NS {
|
||||
|
||||
class Rerun : protected Pointers {
|
||||
class Rerun : protected Command {
|
||||
public:
|
||||
Rerun(class LAMMPS *);
|
||||
void command(int, char **);
|
||||
|
||||
@ -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) {}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
|
||||
@ -20,11 +20,11 @@ CommandStyle(reset_atom_ids,ResetIDs)
|
||||
#ifndef LMP_RESET_IDS_H
|
||||
#define LMP_RESET_IDS_H
|
||||
|
||||
#include "pointers.h"
|
||||
#include "command.h"
|
||||
|
||||
namespace LAMMPS_NS {
|
||||
|
||||
class ResetIDs : protected Pointers {
|
||||
class ResetIDs : protected Command {
|
||||
public:
|
||||
struct AtomRvous {
|
||||
bigint ibin;
|
||||
|
||||
@ -32,7 +32,7 @@ using namespace LAMMPS_NS;
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
ResetMolIDs::ResetMolIDs(LAMMPS *lmp) : Pointers(lmp) {
|
||||
ResetMolIDs::ResetMolIDs(LAMMPS *lmp) : Command(lmp) {
|
||||
cfa = nullptr;
|
||||
cca = nullptr;
|
||||
|
||||
|
||||
@ -20,11 +20,11 @@ CommandStyle(reset_mol_ids,ResetMolIDs)
|
||||
#ifndef LMP_RESET_MOL_IDS_H
|
||||
#define LMP_RESET_MOL_IDS_H
|
||||
|
||||
#include "pointers.h"
|
||||
#include "command.h"
|
||||
|
||||
namespace LAMMPS_NS {
|
||||
|
||||
class ResetMolIDs : protected Pointers {
|
||||
class ResetMolIDs : protected Command {
|
||||
public:
|
||||
ResetMolIDs(class LAMMPS *);
|
||||
~ResetMolIDs();
|
||||
|
||||
@ -31,7 +31,7 @@ using namespace LAMMPS_NS;
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
Run::Run(LAMMPS *lmp) : Pointers(lmp) {}
|
||||
Run::Run(LAMMPS *lmp) : Command(lmp) {}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
|
||||
@ -20,11 +20,11 @@ CommandStyle(run,Run)
|
||||
#ifndef LMP_RUN_H
|
||||
#define LMP_RUN_H
|
||||
|
||||
#include "pointers.h"
|
||||
#include "command.h"
|
||||
|
||||
namespace LAMMPS_NS {
|
||||
|
||||
class Run : protected Pointers {
|
||||
class Run : protected Command {
|
||||
public:
|
||||
Run(class LAMMPS *);
|
||||
void command(int, char **);
|
||||
|
||||
@ -20,13 +20,13 @@ CommandStyle(set,Set)
|
||||
#ifndef LMP_SET_H
|
||||
#define LMP_SET_H
|
||||
|
||||
#include "pointers.h"
|
||||
#include "command.h"
|
||||
|
||||
namespace LAMMPS_NS {
|
||||
|
||||
class Set : protected Pointers {
|
||||
class Set : protected Command {
|
||||
public:
|
||||
Set(class LAMMPS *lmp) : Pointers(lmp) {};
|
||||
Set(class LAMMPS *lmp) : Command(lmp) {};
|
||||
void command(int, char **);
|
||||
|
||||
private:
|
||||
|
||||
@ -42,7 +42,7 @@ enum{NONE,CONSTANT,EQUAL,ATOM};
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
Velocity::Velocity(LAMMPS *lmp) : Pointers(lmp) {}
|
||||
Velocity::Velocity(LAMMPS *lmp) : Command(lmp) {}
|
||||
|
||||
/* ---------------------------------------------------------------------- */
|
||||
|
||||
|
||||
@ -20,11 +20,11 @@ CommandStyle(velocity,Velocity)
|
||||
#ifndef LMP_VELOCITY_H
|
||||
#define LMP_VELOCITY_H
|
||||
|
||||
#include "pointers.h"
|
||||
#include "command.h"
|
||||
|
||||
namespace LAMMPS_NS {
|
||||
|
||||
class Velocity : protected Pointers {
|
||||
class Velocity : protected Command {
|
||||
public:
|
||||
Velocity(class LAMMPS *);
|
||||
void command(int, char **);
|
||||
|
||||
@ -20,13 +20,13 @@ CommandStyle(write_coeff,WriteCoeff)
|
||||
#ifndef LMP_WRITE_COEFF_H
|
||||
#define LMP_WRITE_COEFF_H
|
||||
|
||||
#include "pointers.h"
|
||||
#include "command.h"
|
||||
|
||||
namespace LAMMPS_NS {
|
||||
|
||||
class WriteCoeff : protected Pointers {
|
||||
class WriteCoeff : protected Command {
|
||||
public:
|
||||
WriteCoeff(class LAMMPS *lmp) : Pointers(lmp) {};
|
||||
WriteCoeff(class LAMMPS *lmp) : Command(lmp) {};
|
||||
void command(int, char **);
|
||||
};
|
||||
|
||||
|
||||
@ -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_size(world,&nprocs);
|
||||
|
||||
@ -20,11 +20,11 @@ CommandStyle(write_data,WriteData)
|
||||
#ifndef LMP_WRITE_DATA_H
|
||||
#define LMP_WRITE_DATA_H
|
||||
|
||||
#include "pointers.h"
|
||||
#include "command.h"
|
||||
|
||||
namespace LAMMPS_NS {
|
||||
|
||||
class WriteData : protected Pointers {
|
||||
class WriteData : protected Command {
|
||||
public:
|
||||
WriteData(class LAMMPS *);
|
||||
void command(int, char **);
|
||||
|
||||
@ -20,13 +20,13 @@ CommandStyle(write_dump,WriteDump)
|
||||
#ifndef LMP_WRITE_DUMP_H
|
||||
#define LMP_WRITE_DUMP_H
|
||||
|
||||
#include "pointers.h"
|
||||
#include "command.h"
|
||||
|
||||
namespace LAMMPS_NS {
|
||||
|
||||
class WriteDump : protected Pointers {
|
||||
class WriteDump : protected Command {
|
||||
public:
|
||||
WriteDump(class LAMMPS *lmp) : Pointers(lmp) {};
|
||||
WriteDump(class LAMMPS *lmp) : Command(lmp) {};
|
||||
void command(int, char **);
|
||||
};
|
||||
|
||||
|
||||
@ -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_size(world,&nprocs);
|
||||
|
||||
@ -20,11 +20,11 @@ CommandStyle(write_restart,WriteRestart)
|
||||
#ifndef LMP_WRITE_RESTART_H
|
||||
#define LMP_WRITE_RESTART_H
|
||||
|
||||
#include "pointers.h"
|
||||
#include "command.h"
|
||||
|
||||
namespace LAMMPS_NS {
|
||||
|
||||
class WriteRestart : protected Pointers {
|
||||
class WriteRestart : protected Command {
|
||||
public:
|
||||
WriteRestart(class LAMMPS *);
|
||||
void command(int, char **);
|
||||
|
||||
Reference in New Issue
Block a user