make more use of convenience functions for adding fixes and computes (3cd1341e) · Commits · 郑智淋 / lammps

src/balance.cpp

+1 −1

Original line number	Diff line number	Diff line
		@@ -494,7 +494,7 @@ void Balance::weight_storage(char *prefix)
		if (prefix) cmd = prefix;
		cmd += "IMBALANCE_WEIGHTS";

		int ifix = modify->find_fix(cmd.c_str());
		int ifix = modify->find_fix(cmd);
		if (ifix < 1) {
		cmd += " all STORE peratom 0 1";
		modify->add_fix(cmd);

src/compute_vacf.cpp

+7 −14

Original line number	Diff line number	Diff line
		@@ -14,12 +14,14 @@
		#include "compute_vacf.h"
		#include <mpi.h>
		#include <cstring>
		#include <string>
		#include "atom.h"
		#include "update.h"
		#include "group.h"
		#include "modify.h"
		#include "fix_store.h"
		#include "error.h"
		#include "fmt/format.h"

		using namespace LAMMPS_NS;

		@@ -39,21 +41,12 @@ ComputeVACF::ComputeVACF(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 fixcmd = id + std::string("_COMPUTE_STORE");
		id_fix = new char[fixcmd.size()+1];
		strcpy(id_fix,fixcmd.c_str());
		fixcmd += fmt::format(" {} STORE peratom 1 3", group->names[igroup]);
		modify->add_fix(fixcmd);
		fix = (FixStore *) modify->fix[modify->nfix-1];
		delete [] newarg;

		// store current velocities in fix store array
		// skip if reset from restart file

src/fix_adapt.cpp

+11 −21

Original line number	Diff line number	Diff line
		@@ -31,6 +31,7 @@
		#include "memory.h"
		#include "error.h"
		#include "utils.h"
		#include "fmt/format.h"

		using namespace LAMMPS_NS;
		using namespace FixConst;
		@@ -265,20 +266,12 @@ void FixAdapt::post_constructor()
		id_fix_diam = NULL;
		id_fix_chg = NULL;

		char *newarg = new char[6];
		newarg[1] = group->names[igroup];
		newarg[2] = (char *) "STORE";
		newarg[3] = (char *) "peratom";
		newarg[4] = (char *) "1";
		newarg[5] = (char *) "1";

		if (diamflag && atom->radius_flag) {
		int n = strlen(id) + strlen("_FIX_STORE_DIAM") + 1;
		id_fix_diam = new char[n];
		strcpy(id_fix_diam,id);
		strcat(id_fix_diam,"_FIX_STORE_DIAM");
		newarg[0] = id_fix_diam;
		modify->add_fix(6,newarg);
		std::string fixcmd = id + std::string("_FIX_STORE_DIAM");
		id_fix_diam = new char[fixcmd.size()+1];
		strcpy(id_fix_diam,fixcmd.c_str());
		fixcmd += fmt::format(" {} STORE peratom 1 1",group->names[igroup]);
		modify->add_fix(fixcmd);
		fix_diam = (FixStore *) modify->fix[modify->nfix-1];

		if (fix_diam->restart_reset) fix_diam->restart_reset = 0;
		@@ -296,12 +289,11 @@ void FixAdapt::post_constructor()
		}

		if (chgflag && atom->q_flag) {
		int n = strlen(id) + strlen("_FIX_STORE_CHG") + 1;
		id_fix_chg = new char[n];
		strcpy(id_fix_chg,id);
		strcat(id_fix_chg,"_FIX_STORE_CHG");
		newarg[0] = id_fix_chg;
		modify->add_fix(6,newarg);
		std::string fixcmd = id + std::string("_FIX_STORE_CHG");
		id_fix_chg = new char[fixcmd.size()+1];
		strcpy(id_fix_chg,fixcmd.c_str());
		fixcmd += fmt::format(" {} STORE peratom 1 1",group->names[igroup]);
		modify->add_fix(fixcmd);
		fix_chg = (FixStore *) modify->fix[modify->nfix-1];

		if (fix_chg->restart_reset) fix_chg->restart_reset = 0;
		@@ -317,8 +309,6 @@ void FixAdapt::post_constructor()
		}
		}
		}

		delete [] newarg;
		}

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

src/group.cpp

+10 −25

Original line number	Diff line number	Diff line
		@@ -124,11 +124,8 @@ void Group::assign(int narg, char **arg)
		int bits = inversemask[igroup];
		for (i = 0; i < nlocal; i++) mask[i] &= bits;

		if (dynamic[igroup]) {
		std::string fixID = "GROUP_";
		fixID += names[igroup];
		modify->delete_fix(fixID.c_str());
		}
		if (dynamic[igroup])
		modify->delete_fix(std::string("GROUP_") + names[igroup]);

		delete [] names[igroup];
		names[igroup] = NULL;
		@@ -491,24 +488,15 @@ void Group::assign(int narg, char **arg)

		// if group is already dynamic, delete existing FixGroup

		if (dynamic[igroup]) {
		std::string fixID = "GROUP_";
		fixID += names[igroup];
		modify->delete_fix(fixID.c_str());
		}
		if (dynamic[igroup])
		modify->delete_fix(std::string("GROUP_") + names[igroup]);

		dynamic[igroup] = 1;

		std::string fixID = "GROUP_";
		fixID += names[igroup];

		char *newarg = new char[narg];
		newarg[0] = (char *)fixID.c_str();
		newarg[1] = arg[2];
		newarg[2] = (char *) "GROUP";
		for (int i = 3; i < narg; i++) newarg[i] = arg[i];
		modify->add_fix(narg,newarg);
		delete [] newarg;
		std::string fixcmd = "GROUP_";
		fixcmd += fmt::format("{} {} GROUP",names[igroup],arg[2]);
		for (int i = 3; i < narg; i++) fixcmd += std::string(" ") + arg[i];
		modify->add_fix(fixcmd);

		// style = static
		// remove dynamic FixGroup if necessary
		@@ -517,11 +505,8 @@ void Group::assign(int narg, char **arg)

		if (narg != 2) error->all(FLERR,"Illegal group command");

		if (dynamic[igroup]) {
		std::string fixID = "GROUP_";
		fixID += names[igroup];
		modify->delete_fix(fixID.c_str());
		}
		if (dynamic[igroup])
		modify->delete_fix(std::string("GROUP_") + names[igroup]);

		dynamic[igroup] = 0;

src/min.cpp

+3 −8

Original line number	Diff line number	Diff line
		@@ -113,18 +113,13 @@ Min::~Min()
		void Min::init()
		{
		if (lmp->kokkos && !kokkosable)
		error->all(FLERR,"Must use a Kokkos-enabled min style (e.g. min_style cg/kk) "
		"with Kokkos minimize");
		error->all(FLERR,"Must use a Kokkos-enabled min style "
		"(e.g. min_style cg/kk) with Kokkos minimize");

		// create fix needed for storing atom-based quantities
		// will delete it at end of run

		char *fixarg = new char[3];
		fixarg[0] = (char *) "MINIMIZE";
		fixarg[1] = (char *) "all";
		fixarg[2] = (char *) "MINIMIZE";
		modify->add_fix(3,fixarg);
		delete [] fixarg;
		modify->add_fix("MINIMIZE all MINIMIZE");
		fix_minimize = (FixMinimize *) modify->fix[modify->nfix-1];

		// clear out extra global and per-atom dof

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