Merge pull request #2122 from rbberger/refactor-table-reading (64664d0b) · Commits · 郑智淋 / lammps

src/GPU/pair_eam_alloy_gpu.cpp

+6 −11

Original line number	Original line	Diff line number	Diff line
	@@ -374,15 +374,12 @@ void PairEAMAlloyGPU::read_file(char *filename)
	PotentialFileReader reader(lmp, filename, "EAM");		PotentialFileReader reader(lmp, filename, "EAM");

	try {		try {
	char * line = nullptr;

	reader.skip_line();		reader.skip_line();
	reader.skip_line();		reader.skip_line();
	reader.skip_line();		reader.skip_line();

	// extract element names from nelements line		// extract element names from nelements line
	line = reader.next_line(1);		ValueTokenizer values = reader.next_values(1);
	ValueTokenizer values(line);
	file->nelements = values.next_int();		file->nelements = values.next_int();

	if (values.count() != file->nelements + 1)		if (values.count() != file->nelements + 1)
	@@ -398,8 +395,7 @@ void PairEAMAlloyGPU::read_file(char *filename)

	//		//

	line = reader.next_line(5);		values = reader.next_values(5);
	values = ValueTokenizer(line);
	file->nrho = values.next_int();		file->nrho = values.next_int();
	file->drho = values.next_double();		file->drho = values.next_double();
	file->nr = values.next_int();		file->nr = values.next_int();
	@@ -415,18 +411,17 @@ void PairEAMAlloyGPU::read_file(char *filename)
	memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r");		memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r");

	for (int i = 0; i < file->nelements; i++) {		for (int i = 0; i < file->nelements; i++) {
	line = reader.next_line(2);		values = reader.next_values(2);
	values = ValueTokenizer(line);
	values.next_int(); // ignore		values.next_int(); // ignore
	file->mass[i] = values.next_double();		file->mass[i] = values.next_double();

	reader.next_dvector(file->nrho, &file->frho[i][1]);		reader.next_dvector(&file->frho[i][1], file->nrho);
	reader.next_dvector(file->nr, &file->rhor[i][1]);		reader.next_dvector(&file->rhor[i][1], file->nr);
	}		}

	for (int i = 0; i < file->nelements; i++) {		for (int i = 0; i < file->nelements; i++) {
	for (int j = 0; j <= i; j++) {		for (int j = 0; j <= i; j++) {
	reader.next_dvector(file->nr, &file->z2r[i][j][1]);		reader.next_dvector(&file->z2r[i][j][1], file->nr);
	}		}
	}		}
	} catch (TokenizerException & e) {		} catch (TokenizerException & e) {

src/GPU/pair_eam_fs_gpu.cpp

+6 −11

Original line number	Original line	Diff line number	Diff line
	@@ -374,15 +374,12 @@ void PairEAMFSGPU::read_file(char *filename)
	PotentialFileReader reader(lmp, filename, "EAM");		PotentialFileReader reader(lmp, filename, "EAM");

	try {		try {
	char * line = nullptr;

	reader.skip_line();		reader.skip_line();
	reader.skip_line();		reader.skip_line();
	reader.skip_line();		reader.skip_line();

	// extract element names from nelements line		// extract element names from nelements line
	line = reader.next_line(1);		ValueTokenizer values = reader.next_values(1);
	ValueTokenizer values(line);
	file->nelements = values.next_int();		file->nelements = values.next_int();

	if (values.count() != file->nelements + 1)		if (values.count() != file->nelements + 1)
	@@ -398,8 +395,7 @@ void PairEAMFSGPU::read_file(char *filename)

	//		//

	line = reader.next_line(5);		values = reader.next_values(5);
	values = ValueTokenizer(line);
	file->nrho = values.next_int();		file->nrho = values.next_int();
	file->drho = values.next_double();		file->drho = values.next_double();
	file->nr = values.next_int();		file->nr = values.next_int();
	@@ -415,21 +411,20 @@ void PairEAMFSGPU::read_file(char *filename)
	memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r");		memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r");

	for (int i = 0; i < file->nelements; i++) {		for (int i = 0; i < file->nelements; i++) {
	line = reader.next_line(2);		values = reader.next_values(2);
	values = ValueTokenizer(line);
	values.next_int(); // ignore		values.next_int(); // ignore
	file->mass[i] = values.next_double();		file->mass[i] = values.next_double();

	reader.next_dvector(file->nrho, &file->frho[i][1]);		reader.next_dvector(&file->frho[i][1], file->nrho);

	for (int j = 0; j < file->nelements; j++) {		for (int j = 0; j < file->nelements; j++) {
	reader.next_dvector(file->nr, &file->rhor[i][j][1]);		reader.next_dvector(&file->rhor[i][j][1], file->nr);
	}		}
	}		}

	for (int i = 0; i < file->nelements; i++) {		for (int i = 0; i < file->nelements; i++) {
	for (int j = 0; j <= i; j++) {		for (int j = 0; j <= i; j++) {
	reader.next_dvector(file->nr, &file->z2r[i][j][1]);		reader.next_dvector(&file->z2r[i][j][1], file->nr);
	}		}
	}		}
	} catch (TokenizerException & e) {		} catch (TokenizerException & e) {

src/KOKKOS/pair_eam_alloy_kokkos.cpp

+6 −11

Original line number	Original line	Diff line number	Diff line
	@@ -988,15 +988,12 @@ void PairEAMAlloyKokkos<DeviceType>::read_file(char *filename)
	PotentialFileReader reader(lmp, filename, "EAM");		PotentialFileReader reader(lmp, filename, "EAM");

	try {		try {
	char * line = nullptr;

	reader.skip_line();		reader.skip_line();
	reader.skip_line();		reader.skip_line();
	reader.skip_line();		reader.skip_line();

	// extract element names from nelements line		// extract element names from nelements line
	line = reader.next_line(1);		ValueTokenizer values = reader.next_values(1);
	ValueTokenizer values(line);
	file->nelements = values.next_int();		file->nelements = values.next_int();

	if (values.count() != file->nelements + 1)		if (values.count() != file->nelements + 1)
	@@ -1012,8 +1009,7 @@ void PairEAMAlloyKokkos<DeviceType>::read_file(char *filename)

	//		//

	line = reader.next_line(5);		values = reader.next_values(5);
	values = ValueTokenizer(line);
	file->nrho = values.next_int();		file->nrho = values.next_int();
	file->drho = values.next_double();		file->drho = values.next_double();
	file->nr = values.next_int();		file->nr = values.next_int();
	@@ -1029,18 +1025,17 @@ void PairEAMAlloyKokkos<DeviceType>::read_file(char *filename)
	memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r");		memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r");

	for (int i = 0; i < file->nelements; i++) {		for (int i = 0; i < file->nelements; i++) {
	line = reader.next_line(2);		values = reader.next_values(2);
	values = ValueTokenizer(line);
	values.next_int(); // ignore		values.next_int(); // ignore
	file->mass[i] = values.next_double();		file->mass[i] = values.next_double();

	reader.next_dvector(file->nrho, &file->frho[i][1]);		reader.next_dvector(&file->frho[i][1], file->nrho);
	reader.next_dvector(file->nr, &file->rhor[i][1]);		reader.next_dvector(&file->rhor[i][1], file->nr);
	}		}

	for (int i = 0; i < file->nelements; i++) {		for (int i = 0; i < file->nelements; i++) {
	for (int j = 0; j <= i; j++) {		for (int j = 0; j <= i; j++) {
	reader.next_dvector(file->nr, &file->z2r[i][j][1]);		reader.next_dvector(&file->z2r[i][j][1], file->nr);
	}		}
	}		}
	} catch (TokenizerException & e) {		} catch (TokenizerException & e) {

src/KOKKOS/pair_eam_fs_kokkos.cpp

+6 −11

Original line number	Original line	Diff line number	Diff line
	@@ -988,15 +988,12 @@ void PairEAMFSKokkos<DeviceType>::read_file(char *filename)
	PotentialFileReader reader(lmp, filename, "EAM");		PotentialFileReader reader(lmp, filename, "EAM");

	try {		try {
	char * line = nullptr;

	reader.skip_line();		reader.skip_line();
	reader.skip_line();		reader.skip_line();
	reader.skip_line();		reader.skip_line();

	// extract element names from nelements line		// extract element names from nelements line
	line = reader.next_line(1);		ValueTokenizer values = reader.next_values(1);
	ValueTokenizer values(line);
	file->nelements = values.next_int();		file->nelements = values.next_int();

	if (values.count() != file->nelements + 1)		if (values.count() != file->nelements + 1)
	@@ -1012,8 +1009,7 @@ void PairEAMFSKokkos<DeviceType>::read_file(char *filename)

	//		//

	line = reader.next_line(5);		values = reader.next_values(5);
	values = ValueTokenizer(line);
	file->nrho = values.next_int();		file->nrho = values.next_int();
	file->drho = values.next_double();		file->drho = values.next_double();
	file->nr = values.next_int();		file->nr = values.next_int();
	@@ -1029,21 +1025,20 @@ void PairEAMFSKokkos<DeviceType>::read_file(char *filename)
	memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r");		memory->create(file->z2r, file->nelements, file->nelements, file->nr + 1, "pair:z2r");

	for (int i = 0; i < file->nelements; i++) {		for (int i = 0; i < file->nelements; i++) {
	line = reader.next_line(2);		values = reader.next_values(2);
	values = ValueTokenizer(line);
	values.next_int(); // ignore		values.next_int(); // ignore
	file->mass[i] = values.next_double();		file->mass[i] = values.next_double();

	reader.next_dvector(file->nrho, &file->frho[i][1]);		reader.next_dvector(&file->frho[i][1], file->nrho);

	for (int j = 0; j < file->nelements; j++) {		for (int j = 0; j < file->nelements; j++) {
	reader.next_dvector(file->nr, &file->rhor[i][j][1]);		reader.next_dvector(&file->rhor[i][j][1], file->nr);
	}		}
	}		}

	for (int i = 0; i < file->nelements; i++) {		for (int i = 0; i < file->nelements; i++) {
	for (int j = 0; j <= i; j++) {		for (int j = 0; j <= i; j++) {
	reader.next_dvector(file->nr, &file->z2r[i][j][1]);		reader.next_dvector(&file->z2r[i][j][1], file->nr);
	}		}
	}		}
	} catch (TokenizerException & e) {		} catch (TokenizerException & e) {

src/MANYBODY/pair_adp.cpp

+8 −13

Original line number	Original line	Diff line number	Diff line
	@@ -546,15 +546,12 @@ void PairADP::read_file(char *filename)
	PotentialFileReader reader(lmp, filename, "ADP");		PotentialFileReader reader(lmp, filename, "ADP");

	try {		try {
	char * line = nullptr;

	reader.skip_line();		reader.skip_line();
	reader.skip_line();		reader.skip_line();
	reader.skip_line();		reader.skip_line();

	// extract element names from nelements line		// extract element names from nelements line
	line = reader.next_line(1);		ValueTokenizer values = reader.next_values(1);
	ValueTokenizer values(line);
	file->nelements = values.next_int();		file->nelements = values.next_int();

	if (values.count() != file->nelements + 1)		if (values.count() != file->nelements + 1)
	@@ -570,8 +567,7 @@ void PairADP::read_file(char *filename)

	//		//

	line = reader.next_line(5);		values = reader.next_values(5);
	values = ValueTokenizer(line);
	file->nrho = values.next_int();		file->nrho = values.next_int();
	file->drho = values.next_double();		file->drho = values.next_double();
	file->nr = values.next_int();		file->nr = values.next_int();
	@@ -589,30 +585,29 @@ void PairADP::read_file(char *filename)
	memory->create(file->w2r, file->nelements, file->nelements, file->nr + 1, "pair:w2r");		memory->create(file->w2r, file->nelements, file->nelements, file->nr + 1, "pair:w2r");

	for (int i = 0; i < file->nelements; i++) {		for (int i = 0; i < file->nelements; i++) {
	line = reader.next_line(2);		values = reader.next_values(2);
	values = ValueTokenizer(line);
	values.next_int(); // ignore		values.next_int(); // ignore
	file->mass[i] = values.next_double();		file->mass[i] = values.next_double();

	reader.next_dvector(file->nrho, &file->frho[i][1]);		reader.next_dvector(&file->frho[i][1], file->nrho);
	reader.next_dvector(file->nr, &file->rhor[i][1]);		reader.next_dvector(&file->rhor[i][1], file->nr);
	}		}

	for (int i = 0; i < file->nelements; i++) {		for (int i = 0; i < file->nelements; i++) {
	for (int j = 0; j <= i; j++) {		for (int j = 0; j <= i; j++) {
	reader.next_dvector(file->nr, &file->z2r[i][j][1]);		reader.next_dvector(&file->z2r[i][j][1], file->nr);
	}		}
	}		}

	for (int i = 0; i < file->nelements; i++) {		for (int i = 0; i < file->nelements; i++) {
	for (int j = 0; j <= i; j++) {		for (int j = 0; j <= i; j++) {
	reader.next_dvector(file->nr, &file->u2r[i][j][1]);		reader.next_dvector(&file->u2r[i][j][1], file->nr);
	}		}
	}		}

	for (int i = 0; i < file->nelements; i++) {		for (int i = 0; i < file->nelements; i++) {
	for (int j = 0; j <= i; j++) {		for (int j = 0; j <= i; j++) {
	reader.next_dvector(file->nr, &file->w2r[i][j][1]);		reader.next_dvector(&file->w2r[i][j][1], file->nr);
	}		}
	}		}
	} catch (TokenizerException & e) {		} catch (TokenizerException & e) {

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