Merge pull request #2191 from akohlmey/simpler-add-fix-compute (fd66f32a) · Commits · 郑智淋 / lammps

src/balance.cpp

+8 −19

Original line number	Diff line number	Diff line
		@@ -489,32 +489,21 @@ void Balance::options(int iarg, int narg, char **arg)

		void Balance::weight_storage(char *prefix)
		{
		char *fixargs[6];

		if (prefix) {
		int n = strlen(prefix) + 32;
		fixargs[0] = new char[n];
		strcpy(fixargs[0],prefix);
		strcat(fixargs[0],"IMBALANCE_WEIGHTS");
		} else fixargs[0] = (char *) "IMBALANCE_WEIGHTS";

		fixargs[1] = (char *) "all";
		fixargs[2] = (char *) "STORE";
		fixargs[3] = (char *) "peratom";
		fixargs[4] = (char *) "0";
		fixargs[5] = (char *) "1";

		int ifix = modify->find_fix(fixargs[0]);
		std::string cmd = "";

		if (prefix) cmd = prefix;
		cmd += "IMBALANCE_WEIGHTS";

		int ifix = modify->find_fix(cmd.c_str());
		if (ifix < 1) {
		modify->add_fix(6,fixargs);
		cmd += " all STORE peratom 0 1";
		modify->add_fix(cmd);
		fixstore = (FixStore *) modify->fix[modify->nfix-1];
		} else fixstore = (FixStore *) modify->fix[ifix];

		// do not carry weights with atoms during normal atom migration

		fixstore->disable = 1;

		if (prefix) delete [] fixargs[0];
		}

		/* ----------------------------------------------------------------------

src/compute_chunk_atom.cpp

+7 −14

Original line number	Diff line number	Diff line
		@@ -36,6 +36,7 @@
		#include "math_const.h"
		#include "memory.h"
		#include "error.h"
		#include "fmt/format.h"

		using namespace LAMMPS_NS;
		using namespace MathConst;
		@@ -581,21 +582,13 @@ void ComputeChunkAtom::init()
		// fixstore initializes all values to 0.0

		if ((idsflag == ONCE \|\| lockcount) && !fixstore) {
		int n = strlen(id) + strlen("_COMPUTE_STORE") + 1;
		id_fix = new char[n];
		strcpy(id_fix,id);
		strcat(id_fix,"_COMPUTE_STORE");

		char *newarg = new char[6];
		newarg[0] = id_fix;
		newarg[1] = group->names[igroup];
		newarg[2] = (char *) "STORE";
		newarg[3] = (char *) "peratom";
		newarg[4] = (char *) "1";
		newarg[5] = (char *) "1";
		modify->add_fix(6,newarg);
		std::string cmd = id + std::string("_COMPUTE_STORE");
		id_fix = new char[cmd.size()+1];
		strcpy(id_fix,cmd.c_str());

		cmd += fmt::format(" {} STORE peratom 1 1", group->names[igroup]);
		modify->add_fix(cmd);
		fixstore = (FixStore *) modify->fix[modify->nfix-1];
		delete [] newarg;
		}

		if ((idsflag != ONCE && !lockcount) && fixstore) {

src/compute_displace_atom.cpp

+7 −14

Original line number	Diff line number	Diff line
		@@ -24,6 +24,7 @@
		#include "variable.h"
		#include "memory.h"
		#include "error.h"
		#include "fmt/format.h"

		using namespace LAMMPS_NS;

		@@ -72,21 +73,13 @@ ComputeDisplaceAtom::ComputeDisplaceAtom(LAMMPS lmp, int narg, char *arg) :
		// create a new fix STORE style
		// id = compute-ID + COMPUTE_STORE, fix group = compute group

		int n = strlen(id) + strlen("_COMPUTE_STORE") + 1;
		id_fix = new char[n];
		strcpy(id_fix,id);
		strcat(id_fix,"_COMPUTE_STORE");

		char *newarg = new char[6];
		newarg[0] = id_fix;
		newarg[1] = group->names[igroup];
		newarg[2] = (char *) "STORE";
		newarg[3] = (char *) "peratom";
		newarg[4] = (char *) "1";
		newarg[5] = (char *) "3";
		modify->add_fix(6,newarg);
		std::string cmd = id + std::string("_COMPUTE_STORE");
		id_fix = new char[cmd.size()+1];
		strcpy(id_fix,cmd.c_str());

		cmd += fmt::format(" {} STORE peratom 1 3", group->names[igroup]);
		modify->add_fix(cmd);
		fix = (FixStore *) modify->fix[modify->nfix-1];
		delete [] newarg;

		// calculate xu,yu,zu for fix store array
		// skip if reset from restart file

src/fix_box_relax.cpp

+14 −24

Original line number	Diff line number	Diff line
		@@ -18,6 +18,7 @@
		#include "fix_box_relax.h"
		#include <cmath>
		#include <cstring>
		#include <string>
		#include "atom.h"
		#include "domain.h"
		#include "update.h"
		@@ -28,6 +29,7 @@
		#include "compute.h"
		#include "error.h"
		#include "math_extra.h"
		#include "fmt/format.h"

		using namespace LAMMPS_NS;
		using namespace FixConst;
		@@ -317,36 +319,24 @@ FixBoxRelax::FixBoxRelax(LAMMPS lmp, int narg, char *arg) :
		// compute group = all since pressure is always global (group all)
		// and thus its KE/temperature contribution should use group all

		int n = strlen(id) + 6;
		id_temp = new char[n];
		strcpy(id_temp,id);
		strcat(id_temp,"_temp");

		char *newarg = new char[3];
		newarg[0] = id_temp;
		newarg[1] = (char *) "all";
		newarg[2] = (char *) "temp";
		modify->add_compute(3,newarg);
		delete [] newarg;
		std::string tcmd = id + std::string("_temp");
		id_temp = new char[tcmd.size()+1];
		strcpy(id_temp,tcmd.c_str());

		tcmd += " all temp";
		modify->add_compute(tcmd);
		tflag = 1;

		// create a new compute pressure style (virial only)
		// id = fix-ID + press, compute group = all
		// pass id_temp as 4th arg to pressure constructor

		n = strlen(id) + 7;
		id_press = new char[n];
		strcpy(id_press,id);
		strcat(id_press,"_press");

		newarg = new char*[5];
		newarg[0] = id_press;
		newarg[1] = (char *) "all";
		newarg[2] = (char *) "pressure";
		newarg[3] = id_temp;
		newarg[4] = (char *) "virial";
		modify->add_compute(5,newarg);
		delete [] newarg;
		std::string pcmd = id + std::string("_press");
		id_press = new char[pcmd.size()+1];
		strcpy(id_press,pcmd.c_str());

		pcmd += " all pressure " + std::string(id_temp) + " virial";
		modify->add_compute(pcmd);
		pflag = 1;

		dimension = domain->dimension;

src/fix_nph.cpp

+11 −22

Original line number	Diff line number	Diff line
		@@ -13,6 +13,7 @@

		#include "fix_nph.h"
		#include <cstring>
		#include <string>
		#include "modify.h"
		#include "error.h"

		@@ -34,35 +35,23 @@ FixNPH::FixNPH(LAMMPS lmp, int narg, char *arg) :
		// compute group = all since pressure is always global (group all)
		// and thus its KE/temperature contribution should use group all

		int n = strlen(id) + 6;
		id_temp = new char[n];
		strcpy(id_temp,id);
		strcat(id_temp,"_temp");
		std::string tcmd = id + std::string("_temp");
		id_temp = new char[tcmd.size()+1];
		strcpy(id_temp,tcmd.c_str());

		char *newarg = new char[3];
		newarg[0] = id_temp;
		newarg[1] = (char *) "all";
		newarg[2] = (char *) "temp";

		modify->add_compute(3,newarg);
		delete [] newarg;
		tcmd += " all temp";
		modify->add_compute(tcmd);
		tcomputeflag = 1;

		// create a new compute pressure style
		// id = fix-ID + press, compute group = all
		// pass id_temp as 4th arg to pressure constructor

		n = strlen(id) + 7;
		id_press = new char[n];
		strcpy(id_press,id);
		strcat(id_press,"_press");
		std::string pcmd = id + std::string("_press");
		id_press = new char[pcmd.size()+1];
		strcpy(id_press,pcmd.c_str());

		newarg = new char*[4];
		newarg[0] = id_press;
		newarg[1] = (char *) "all";
		newarg[2] = (char *) "pressure";
		newarg[3] = id_temp;
		modify->add_compute(4,newarg);
		delete [] newarg;
		pcmd += " all pressure " + std::string(id_temp);
		modify->add_compute(pcmd);
		pcomputeflag = 1;
		}

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