allow fix nvt/body npt/body and nph/body to be used for groups other than "all" (34fdfb6b) · Commits · 郑智淋 / lammps

src/BODY/fix_nph_body.cpp

+4 −1

Original line number	Diff line number	Diff line
		@@ -18,8 +18,10 @@
		#include "fix_nph_body.h"
		#include <cstring>
		#include <string>
		#include "group.h"
		#include "modify.h"
		#include "error.h"
		#include "fmt/format.h"

		using namespace LAMMPS_NS;
		using namespace FixConst;
		@@ -43,7 +45,8 @@ FixNPHBody::FixNPHBody(LAMMPS lmp, int narg, char *arg) :
		id_temp = new char[tcmd.size()+1];
		strcpy(id_temp,tcmd.c_str());

		modify->add_compute(tcmd + " all temp/body");
		tcmd += fmt::format(" {} temp/body",group->names[igroup]);
		modify->add_compute(tcmd);
		tcomputeflag = 1;

		// create a new compute pressure style

+4 −1

Original line number	Diff line number	Diff line
		@@ -18,8 +18,10 @@
		#include "fix_npt_body.h"
		#include <cstring>
		#include <string>
		#include "group.h"
		#include "modify.h"
		#include "error.h"
		#include "fmt/format.h"

		using namespace LAMMPS_NS;
		using namespace FixConst;
		@@ -43,7 +45,8 @@ FixNPTBody::FixNPTBody(LAMMPS lmp, int narg, char *arg) :
		id_temp = new char[tcmd.size()+1];
		strcpy(id_temp,tcmd.c_str());

		modify->add_compute(tcmd + " all temp/body");
		tcmd += fmt::format(" {} temp/body",group->names[igroup]);
		modify->add_compute(tcmd);
		tcomputeflag = 1;

		// create a new compute pressure style

+3 −1

Original line number	Diff line number	Diff line
		@@ -21,6 +21,7 @@
		#include "group.h"
		#include "modify.h"
		#include "error.h"
		#include "fmt/format.h"

		using namespace LAMMPS_NS;
		using namespace FixConst;
		@@ -42,6 +43,7 @@ FixNVTBody::FixNVTBody(LAMMPS lmp, int narg, char *arg) :
		id_temp = new char[tcmd.size()+1];
		strcpy(id_temp,tcmd.c_str());

		modify->add_compute(tcmd + " all temp/body");
		tcmd += fmt::format(" {} temp/body",group->names[igroup]);
		modify->add_compute(tcmd);
		tcomputeflag = 1;
		}