consistently check for presence of all input mesh data (6a90a2af) · Commits · 郑智淋 / lammps

src/MISC/fix_ttm.cpp

+8 −9

Original line number	Diff line number	Diff line
		@@ -42,11 +42,11 @@ using namespace FixConst;

		FixTTM::FixTTM(LAMMPS lmp, int narg, char *arg) :
		Fix(lmp, narg, arg),
		random(NULL), fp(NULL), nsum(NULL), nsum_all(NULL),
		T_initial_set(NULL), gfactor1(NULL), gfactor2(NULL), ratio(NULL),
		flangevin(NULL), T_electron(NULL), T_electron_old(NULL), sum_vsq(NULL),
		sum_mass_vsq(NULL), sum_vsq_all(NULL), sum_mass_vsq_all(NULL),
		net_energy_transfer(NULL), net_energy_transfer_all(NULL)
		random(NULL), fp(NULL), T_initial_set(NULL), nsum(NULL), nsum_all(NULL),
		gfactor1(NULL), gfactor2(NULL), ratio(NULL), flangevin(NULL),
		T_electron(NULL), T_electron_old(NULL), sum_vsq(NULL), sum_mass_vsq(NULL),
		sum_vsq_all(NULL), sum_mass_vsq_all(NULL), net_energy_transfer(NULL),
		net_energy_transfer_all(NULL)
		{
		if (narg < 15) error->all(FLERR,"Illegal fix ttm command");

		@@ -327,7 +327,7 @@ void FixTTM::reset_dt()

		void FixTTM::read_initial_electron_temperatures(const char *filename)
		{
		memset(&T_initial_set[0][0][0],0,total_nnodes*sizeof(double));
		memset(&T_initial_set[0][0][0],0,total_nnodes*sizeof(int));

		std::string name = utils::get_potential_file_path(filename);
		if (name.empty())
		@@ -360,8 +360,9 @@ void FixTTM::read_initial_electron_temperatures(const char *filename)
		error->one(FLERR,"Fix ttm electron temperatures must be > 0.0");

		T_electron[ixnode][iynode][iznode] = T_tmp;
		T_initial_set[ixnode][iynode][iznode] = 1.0;
		T_initial_set[ixnode][iynode][iznode] = 1;
		}
		fclose(fpr);

		// check completeness of input data

		@@ -370,8 +371,6 @@ void FixTTM::read_initial_electron_temperatures(const char *filename)
		for (int iznode = 0; iznode < nznodes; iznode++)
		if (T_initial_set[ixnode][iynode][iznode] == 0)
		error->one(FLERR,"Initial temperatures not all set in fix ttm");

		fclose(fpr);
		}

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

src/MISC/fix_ttm.h

+3 −4

Original line number	Diff line number	Diff line
		@@ -55,10 +55,9 @@ class FixTTM : public Fix {
		FILE *fp;
		int nxnodes,nynodes,nznodes;
		bigint total_nnodes;
		int ***nsum;
		int *nsum_all,*T_initial_set;
		double gfactor1,gfactor2,*ratio;
		double **flangevin;
		int ***T_initial_set;
		int *nsum, *nsum_all;
		double gfactor1,gfactor2,ratio,*flangevin;
		double *T_electron,*T_electron_old;
		double *sum_vsq,*sum_mass_vsq;
		double *sum_vsq_all,*sum_mass_vsq_all;

src/USER-MISC/fix_ttm_mod.cpp

+15 −2

Original line number	Diff line number	Diff line
		@@ -66,7 +66,12 @@ static const char cite_fix_ttm_mod[] =
		/* ---------------------------------------------------------------------- */

		FixTTMMod::FixTTMMod(LAMMPS lmp, int narg, char *arg) :
		Fix(lmp, narg, arg), fp(NULL)
		Fix(lmp, narg, arg),
		random(NULL), fp(NULL), T_initial_set(NULL), nsum(NULL), nsum_all(NULL),
		gfactor1(NULL), gfactor2(NULL), ratio(NULL), flangevin(NULL),
		T_electron(NULL), T_electron_old(NULL), sum_vsq(NULL), sum_mass_vsq(NULL),
		sum_vsq_all(NULL), sum_mass_vsq_all(NULL), net_energy_transfer(NULL),
		net_energy_transfer_all(NULL)
		{
		if (lmp->citeme) lmp->citeme->add(cite_fix_ttm_mod);

		@@ -521,7 +526,7 @@ void FixTTMMod::read_parameters(const char *filename)

		void FixTTMMod::read_initial_electron_temperatures(const char *filename)
		{
		memset(&T_initial_set[0][0][0],0,total_nnodes*sizeof(double));
		memset(&T_initial_set[0][0][0],0,total_nnodes*sizeof(int));

		std::string name = utils::get_potential_file_path(filename);
		if (name.empty())
		@@ -557,6 +562,14 @@ void FixTTMMod::read_initial_electron_temperatures(const char *filename)
		T_initial_set[ixnode][iynode][iznode] = 1;
		}
		fclose(fpr);

		// check completeness of input data

		for (int ixnode = 0; ixnode < nxnodes; ixnode++)
		for (int iynode = 0; iynode < nynodes; iynode++)
		for (int iznode = 0; iznode < nznodes; iznode++)
		if (T_initial_set[ixnode][iynode][iznode] == 0)
		error->one(FLERR,"Initial temperatures not all set in fix ttm");
		}

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

src/USER-MISC/fix_ttm_mod.h

+5 −5

Original line number	Diff line number	Diff line
		@@ -58,11 +58,11 @@ class FixTTMMod : public Fix {
		int seed;
		class RanMars *random;
		FILE *fp;
		int nxnodes,nynodes,nznodes,total_nnodes;
		int ***nsum;
		int *nsum_all,*T_initial_set;
		double gfactor1,gfactor2,*ratio;
		double **flangevin;
		int nxnodes,nynodes,nznodes;
		bigint total_nnodes;
		int ***T_initial_set;
		int *nsum, *nsum_all;
		double gfactor1,gfactor2,ratio,*flangevin;
		double *T_electron,T_electron_old,**T_electron_first;
		double *sum_vsq,*sum_mass_vsq;
		double *sum_vsq_all,*sum_mass_vsq_all;

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