final set of styles in the src folder to be simplified (a1c0b78a) · Commits · 郑智淋 / lammps

src/compute_msd.cpp

+8 −14

Original line number	Diff line number	Diff line
		@@ -14,6 +14,7 @@
		#include "compute_msd.h"
		#include <mpi.h>
		#include <cstring>
		#include <string>
		#include "atom.h"
		#include "update.h"
		#include "group.h"
		@@ -21,6 +22,7 @@
		#include "modify.h"
		#include "fix_store.h"
		#include "error.h"
		#include "fmt/format.h"

		using namespace LAMMPS_NS;

		@@ -63,21 +65,13 @@ ComputeMSD::ComputeMSD(LAMMPS lmp, int narg, char *arg) :
		// create a new fix STORE style for reference positions
		// 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;

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

+8 −14

Original line number	Diff line number	Diff line
		@@ -14,6 +14,7 @@
		#include "compute_msd_chunk.h"
		#include <mpi.h>
		#include <cstring>
		#include <string>
		#include "atom.h"
		#include "group.h"
		#include "update.h"
		@@ -23,6 +24,7 @@
		#include "fix_store.h"
		#include "memory.h"
		#include "error.h"
		#include "fmt/format.h"

		using namespace LAMMPS_NS;

		@@ -56,21 +58,13 @@ ComputeMSDChunk::ComputeMSDChunk(LAMMPS lmp, int narg, char *arg) :
		// potentially re-populate the fix array (and change it to correct size)
		// otherwise size reset and init will be done in setup()

		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 *) "global";
		newarg[4] = (char *) "1";
		newarg[5] = (char *) "1";
		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 global 1 1",group->names[igroup]);
		modify->add_fix(fixcmd);
		fix = (FixStore *) modify->fix[modify->nfix-1];
		delete [] newarg;
		}

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

+7 −15

Original line number	Diff line number	Diff line
		@@ -14,6 +14,7 @@
		#include "dump_custom.h"
		#include <cstdlib>
		#include <cstring>
		#include <string>
		#include "atom.h"
		#include "force.h"
		#include "domain.h"
		@@ -28,6 +29,7 @@
		#include "error.h"
		#include "update.h"
		#include "variable.h"
		#include "fmt/format.h"

		using namespace LAMMPS_NS;

		@@ -1981,22 +1983,12 @@ int DumpCustom::modify_param(int narg, char **arg)
		"dump:thresh_fixID");
		memory->grow(thresh_first,(nthreshlast+1),"dump:thresh_first");

		int n = strlen(id) + strlen("_DUMP_STORE") + 8;
		thresh_fixID[nthreshlast] = new char[n];
		strcpy(thresh_fixID[nthreshlast],id);
		sprintf(&thresh_fixID[nthreshlast][strlen(id)],"%d",nthreshlast);
		strcat(thresh_fixID[nthreshlast],"_DUMP_STORE");

		char *newarg = new char[6];
		newarg[0] = thresh_fixID[nthreshlast];
		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 threshid = fmt::format("{}{}_DUMP_STORE",id,nthreshlast);
		thresh_fixID[nthreshlast] = new char[threshid.size()+1];
		strcpy(thresh_fixID[nthreshlast],threshid.c_str());
		modify->add_fix(fmt::format("{} {} STORE peratom 1 1",threshid,
		group->names[igroup]));
		thresh_fix[nthreshlast] = (FixStore *) modify->fix[modify->nfix-1];
		delete [] newarg;

		thresh_last[nthreshlast] = nthreshlast;
		thresh_first[nthreshlast] = 1;