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apply utils::logical() in more places

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This commit is contained in:
Axel Kohlmeyer
2021-09-21 14:15:02 -04:00
parent 41a3eccd1c
commit 1ba77e1629
30 changed files with 172 additions and 376 deletions
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34
src/COLVARS/fix_colvars.cpp
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@ -312,32 +312,26 @@ FixColvars::FixColvars(LAMMPS *lmp, int narg, char **arg) :
tmp_name = nullptr; tmp_name = nullptr;
/* parse optional arguments */ /* parse optional arguments */
int argsdone = 4; int iarg = 4;
while (argsdone < narg) { while (iarg < narg) {
// we have keyword/value pairs. check if value is missing // we have keyword/value pairs. check if value is missing
if (argsdone+1 == narg) if (iarg+1 == narg)
error->all(FLERR,"Missing argument to keyword"); error->all(FLERR,"Missing argument to keyword");
if (0 == strcmp(arg[argsdone], "input")) { if (0 == strcmp(arg[iarg], "input")) {
inp_name = strdup(arg[argsdone+1]); inp_name = strdup(arg[iarg+1]);
} else if (0 == strcmp(arg[argsdone], "output")) { } else if (0 == strcmp(arg[iarg], "output")) {
out_name = strdup(arg[argsdone+1]); out_name = strdup(arg[iarg+1]);
} else if (0 == strcmp(arg[argsdone], "seed")) { } else if (0 == strcmp(arg[iarg], "seed")) {
rng_seed = utils::inumeric(FLERR,arg[argsdone+1],false,lmp); rng_seed = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
} else if (0 == strcmp(arg[argsdone], "unwrap")) { } else if (0 == strcmp(arg[iarg], "unwrap")) {
if (0 == strcmp(arg[argsdone+1], "yes")) { unwrap_flag = utils::logical(FLERR,arg[iarg+1],false,lmp);
unwrap_flag = 1; } else if (0 == strcmp(arg[iarg], "tstat")) {
} else if (0 == strcmp(arg[argsdone+1], "no")) { tmp_name = strdup(arg[iarg+1]);
unwrap_flag = 0;
} else {
error->all(FLERR,"Incorrect fix colvars unwrap flag");
}
} else if (0 == strcmp(arg[argsdone], "tstat")) {
tmp_name = strdup(arg[argsdone+1]);
} else { } else {
error->all(FLERR,"Unknown fix colvars parameter"); error->all(FLERR,"Unknown fix colvars parameter");
} }
++argsdone; ++argsdone; ++iarg; ++iarg;
} }
if (!out_name) out_name = strdup("out"); if (!out_name) out_name = strdup("out");

10
src/COMPRESS/dump_atom_zstd.cpp
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@ -188,17 +188,11 @@ int DumpAtomZstd::modify_param(int narg, char **arg)
try { try {
if (strcmp(arg[0], "checksum") == 0) { if (strcmp(arg[0], "checksum") == 0) {
if (narg < 2) error->all(FLERR, "Illegal dump_modify command"); if (narg < 2) error->all(FLERR, "Illegal dump_modify command");
if (strcmp(arg[1], "yes") == 0) writer.setChecksum(utils::logical(FLERR, arg[1], false, lmp) == 1);
writer.setChecksum(true);
else if (strcmp(arg[1], "no") == 0)
writer.setChecksum(false);
else
error->all(FLERR, "Illegal dump_modify command");
return 2; return 2;
} else if (strcmp(arg[0], "compression_level") == 0) { } else if (strcmp(arg[0], "compression_level") == 0) {
if (narg < 2) error->all(FLERR, "Illegal dump_modify command"); if (narg < 2) error->all(FLERR, "Illegal dump_modify command");
int compression_level = utils::inumeric(FLERR, arg[1], false, lmp); writer.setCompressionLevel(utils::inumeric(FLERR, arg[1], false, lmp));
writer.setCompressionLevel(compression_level);
return 2; return 2;
} }
} catch (FileWriterException &e) { } catch (FileWriterException &e) {

10
src/COMPRESS/dump_cfg_zstd.cpp
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@ -233,17 +233,11 @@ int DumpCFGZstd::modify_param(int narg, char **arg)
try { try {
if (strcmp(arg[0], "checksum") == 0) { if (strcmp(arg[0], "checksum") == 0) {
if (narg < 2) error->all(FLERR, "Illegal dump_modify command"); if (narg < 2) error->all(FLERR, "Illegal dump_modify command");
if (strcmp(arg[1], "yes") == 0) writer.setChecksum(utils::logical(FLERR, arg[1], false, lmp) == 1);
writer.setChecksum(true);
else if (strcmp(arg[1], "no") == 0)
writer.setChecksum(false);
else
error->all(FLERR, "Illegal dump_modify command");
return 2; return 2;
} else if (strcmp(arg[0], "compression_level") == 0) { } else if (strcmp(arg[0], "compression_level") == 0) {
if (narg < 2) error->all(FLERR, "Illegal dump_modify command"); if (narg < 2) error->all(FLERR, "Illegal dump_modify command");
int compression_level = utils::inumeric(FLERR, arg[1], false, lmp); writer.setCompressionLevel(utils::inumeric(FLERR, arg[1], false, lmp));
writer.setCompressionLevel(compression_level);
return 2; return 2;
} }
} catch (FileWriterException &e) { } catch (FileWriterException &e) {

15
src/COMPRESS/dump_custom_zstd.cpp
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@ -203,16 +203,13 @@ int DumpCustomZstd::modify_param(int narg, char **arg)
int consumed = DumpCustom::modify_param(narg, arg); int consumed = DumpCustom::modify_param(narg, arg);
if (consumed == 0) { if (consumed == 0) {
try { try {
if (strcmp(arg[0],"checksum") == 0) { if (strcmp(arg[0], "checksum") == 0) {
if (narg < 2) error->all(FLERR,"Illegal dump_modify command"); if (narg < 2) error->all(FLERR, "Illegal dump_modify command");
if (strcmp(arg[1],"yes") == 0) writer.setChecksum(true); writer.setChecksum(utils::logical(FLERR, arg[1], false, lmp) == 1);
else if (strcmp(arg[1],"no") == 0) writer.setChecksum(false);
else error->all(FLERR,"Illegal dump_modify command");
return 2; return 2;
} else if (strcmp(arg[0],"compression_level") == 0) { } else if (strcmp(arg[0], "compression_level") == 0) {
if (narg < 2) error->all(FLERR,"Illegal dump_modify command"); if (narg < 2) error->all(FLERR, "Illegal dump_modify command");
int compression_level = utils::inumeric(FLERR, arg[1], false, lmp); writer.setCompressionLevel(utils::inumeric(FLERR, arg[1], false, lmp));
writer.setCompressionLevel(compression_level);
return 2; return 2;
} }
} catch (FileWriterException &e) { } catch (FileWriterException &e) {

10
src/COMPRESS/dump_local_zstd.cpp
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@ -190,17 +190,11 @@ int DumpLocalZstd::modify_param(int narg, char **arg)
try { try {
if (strcmp(arg[0], "checksum") == 0) { if (strcmp(arg[0], "checksum") == 0) {
if (narg < 2) error->all(FLERR, "Illegal dump_modify command"); if (narg < 2) error->all(FLERR, "Illegal dump_modify command");
if (strcmp(arg[1], "yes") == 0) writer.setChecksum(utils::logical(FLERR, arg[1], false, lmp) == 1);
writer.setChecksum(true);
else if (strcmp(arg[1], "no") == 0)
writer.setChecksum(false);
else
error->all(FLERR, "Illegal dump_modify command");
return 2; return 2;
} else if (strcmp(arg[0], "compression_level") == 0) { } else if (strcmp(arg[0], "compression_level") == 0) {
if (narg < 2) error->all(FLERR, "Illegal dump_modify command"); if (narg < 2) error->all(FLERR, "Illegal dump_modify command");
int compression_level = utils::inumeric(FLERR, arg[1], false, lmp); writer.setCompressionLevel(utils::inumeric(FLERR, arg[1], false, lmp));
writer.setCompressionLevel(compression_level);
return 2; return 2;
} }
} catch (FileWriterException &e) { } catch (FileWriterException &e) {

10
src/COMPRESS/dump_xyz_zstd.cpp
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@ -156,17 +156,11 @@ int DumpXYZZstd::modify_param(int narg, char **arg)
try { try {
if (strcmp(arg[0], "checksum") == 0) { if (strcmp(arg[0], "checksum") == 0) {
if (narg < 2) error->all(FLERR, "Illegal dump_modify command"); if (narg < 2) error->all(FLERR, "Illegal dump_modify command");
if (strcmp(arg[1], "yes") == 0) writer.setChecksum(utils::logical(FLERR, arg[1], false, lmp) == 1);
writer.setChecksum(true);
else if (strcmp(arg[1], "no") == 0)
writer.setChecksum(false);
else
error->all(FLERR, "Illegal dump_modify command");
return 2; return 2;
} else if (strcmp(arg[0], "compression_level") == 0) { } else if (strcmp(arg[0], "compression_level") == 0) {
if (narg < 2) error->all(FLERR, "Illegal dump_modify command"); if (narg < 2) error->all(FLERR, "Illegal dump_modify command");
int compression_level = utils::inumeric(FLERR, arg[1], false, lmp); writer.setCompressionLevel(utils::inumeric(FLERR, arg[1], false, lmp));
writer.setCompressionLevel(compression_level);
return 2; return 2;
} }
} catch (FileWriterException &e) { } catch (FileWriterException &e) {

7
src/DIELECTRIC/fix_polarize_bem_gmres.cpp
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@ -796,12 +796,7 @@ int FixPolarizeBEMGMRES::modify_param(int narg, char **arg)
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg], "kspace") == 0) { } else if (strcmp(arg[iarg], "kspace") == 0) {
if (iarg + 2 > narg) error->all(FLERR, "Illegal fix_modify command"); if (iarg + 2 > narg) error->all(FLERR, "Illegal fix_modify command");
if (strcmp(arg[iarg + 1], "yes") == 0) kspaceflag = utils::logical(FLERR, arg[iarg + 1], false, lmp);
kspaceflag = 1;
else if (strcmp(arg[iarg + 1], "no") == 0)
kspaceflag = 0;
else
error->all(FLERR, "Illegal fix_modify command for fix polarize");
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg], "dielectrics") == 0) { } else if (strcmp(arg[iarg], "dielectrics") == 0) {
if (iarg + 6 > narg) error->all(FLERR, "Illegal fix_modify command"); if (iarg + 6 > narg) error->all(FLERR, "Illegal fix_modify command");

7
src/DIELECTRIC/fix_polarize_bem_icc.cpp
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@ -355,12 +355,7 @@ int FixPolarizeBEMICC::modify_param(int narg, char **arg)
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg], "kspace") == 0) { } else if (strcmp(arg[iarg], "kspace") == 0) {
if (iarg + 2 > narg) error->all(FLERR, "Illegal fix_modify command"); if (iarg + 2 > narg) error->all(FLERR, "Illegal fix_modify command");
if (strcmp(arg[iarg + 1], "yes") == 0) kspaceflag = utils::logical(FLERR, arg[iarg + 1], false, lmp);
kspaceflag = 1;
else if (strcmp(arg[iarg + 1], "no") == 0)
kspaceflag = 0;
else
error->all(FLERR, "Illegal fix_modify command for fix polarize");
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg], "dielectrics") == 0) { } else if (strcmp(arg[iarg], "dielectrics") == 0) {
if (iarg + 6 > narg) error->all(FLERR, "Illegal fix_modify command"); if (iarg + 6 > narg) error->all(FLERR, "Illegal fix_modify command");

7
src/DIELECTRIC/fix_polarize_functional.cpp
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@ -478,12 +478,7 @@ int FixPolarizeFunctional::modify_param(int narg, char **arg)
while (iarg < narg) { while (iarg < narg) {
if (strcmp(arg[iarg], "kspace") == 0) { if (strcmp(arg[iarg], "kspace") == 0) {
if (iarg + 2 > narg) error->all(FLERR, "Illegal fix_modify command"); if (iarg + 2 > narg) error->all(FLERR, "Illegal fix_modify command");
if (strcmp(arg[iarg + 1], "yes") == 0) kspaceflag = utils::logical(FLERR, arg[iarg + 1], false, lmp);
kspaceflag = 1;
else if (strcmp(arg[iarg + 1], "no") == 0)
kspaceflag = 0;
else
error->all(FLERR, "Illegal fix_modify command for fix polarize/functional");
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg], "dielectrics") == 0) { } else if (strcmp(arg[iarg], "dielectrics") == 0) {
if (iarg + 6 > narg) error->all(FLERR, "Illegal fix_modify command"); if (iarg + 6 > narg) error->all(FLERR, "Illegal fix_modify command");

4
src/DRUDE/fix_langevin_drude.cpp
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@ -91,9 +91,7 @@ FixLangevinDrude::FixLangevinDrude(LAMMPS *lmp, int narg, char **arg) :
while (iarg < narg) { while (iarg < narg) {
if (strcmp(arg[iarg],"zero") == 0) { if (strcmp(arg[iarg],"zero") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix langevin/drude command"); if (iarg+2 > narg) error->all(FLERR,"Illegal fix langevin/drude command");
if (strcmp(arg[iarg+1],"no") == 0) zero = 0; zero = utils::logical(FLERR, arg[iarg + 1], false, lmp);
else if (strcmp(arg[iarg+1],"yes") == 0) zero = 1;
else error->all(FLERR,"Illegal fix langevin/drude command");
iarg += 2; iarg += 2;
} else error->all(FLERR,"Illegal fix langevin/drude command"); } else error->all(FLERR,"Illegal fix langevin/drude command");
} }

20
src/DRUDE/fix_tgnh_drude.cpp
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@ -256,9 +256,7 @@ FixTGNHDrude::FixTGNHDrude(LAMMPS *lmp, int narg, char **arg) :
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg],"mtk") == 0) { } else if (strcmp(arg[iarg],"mtk") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
if (strcmp(arg[iarg+1],"yes") == 0) mtk_flag = 1; mtk_flag = utils::logical(FLERR, arg[iarg + 1], false, lmp);
else if (strcmp(arg[iarg+1],"no") == 0) mtk_flag = 0;
else error->all(FLERR,"Illegal fix nvt/npt/nph command");
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg],"tloop") == 0) { } else if (strcmp(arg[iarg],"tloop") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
@ -277,27 +275,19 @@ FixTGNHDrude::FixTGNHDrude(LAMMPS *lmp, int narg, char **arg) :
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg],"scalexy") == 0) { } else if (strcmp(arg[iarg],"scalexy") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
if (strcmp(arg[iarg+1],"yes") == 0) scalexy = 1; scalexy = utils::logical(FLERR, arg[iarg + 1], false, lmp);
else if (strcmp(arg[iarg+1],"no") == 0) scalexy = 0;
else error->all(FLERR,"Illegal fix nvt/npt/nph command");
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg],"scalexz") == 0) { } else if (strcmp(arg[iarg],"scalexz") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
if (strcmp(arg[iarg+1],"yes") == 0) scalexz = 1; scalexz = utils::logical(FLERR, arg[iarg + 1], false, lmp);
else if (strcmp(arg[iarg+1],"no") == 0) scalexz = 0;
else error->all(FLERR,"Illegal fix nvt/npt/nph command");
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg],"scaleyz") == 0) { } else if (strcmp(arg[iarg],"scaleyz") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
if (strcmp(arg[iarg+1],"yes") == 0) scaleyz = 1; scaleyz = utils::logical(FLERR, arg[iarg + 1], false, lmp);
else if (strcmp(arg[iarg+1],"no") == 0) scaleyz = 0;
else error->all(FLERR,"Illegal fix nvt/npt/nph command");
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg],"flip") == 0) { } else if (strcmp(arg[iarg],"flip") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
if (strcmp(arg[iarg+1],"yes") == 0) flipflag = 1; flipflag = utils::logical(FLERR, arg[iarg + 1], false, lmp);
else if (strcmp(arg[iarg+1],"no") == 0) flipflag = 0;
else error->all(FLERR,"Illegal fix nvt/npt/nph command");
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg],"fixedpoint") == 0) { } else if (strcmp(arg[iarg],"fixedpoint") == 0) {
if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command"); if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");

54
src/EXTRA-COMPUTE/compute_entropy_atom.cpp
View File

@ -17,21 +17,23 @@
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
#include "compute_entropy_atom.h" #include "compute_entropy_atom.h"
#include <cmath>
#include <cstring>
#include "atom.h" #include "atom.h"
#include "update.h"
#include "modify.h"
#include "neighbor.h"
#include "neigh_list.h"
#include "neigh_request.h"
#include "force.h"
#include "pair.h"
#include "comm.h" #include "comm.h"
#include "domain.h"
#include "error.h"
#include "force.h"
#include "math_const.h" #include "math_const.h"
#include "memory.h" #include "memory.h"
#include "error.h" #include "modify.h"
#include "domain.h" #include "neigh_list.h"
#include "neigh_request.h"
#include "neighbor.h"
#include "pair.h"
#include "update.h"
#include <cmath>
#include <cstring>
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
using namespace MathConst; using namespace MathConst;
@ -44,8 +46,7 @@ ComputeEntropyAtom(LAMMPS *lmp, int narg, char **arg) :
pair_entropy(nullptr), pair_entropy_avg(nullptr) pair_entropy(nullptr), pair_entropy_avg(nullptr)
{ {
if (narg < 5 || narg > 10) if (narg < 5 || narg > 10)
error->all(FLERR,"Illegal compute entropy/atom command; wrong number" error->all(FLERR,"Illegal compute entropy/atom command; wrong number of arguments");
" of arguments");
// Arguments are: sigma cutoff avg yes/no cutoff2 local yes/no // Arguments are: sigma cutoff avg yes/no cutoff2 local yes/no
// sigma is the gaussian width // sigma is the gaussian width
@ -57,11 +58,9 @@ ComputeEntropyAtom(LAMMPS *lmp, int narg, char **arg) :
// the g(r) // the g(r)
sigma = utils::numeric(FLERR,arg[3],false,lmp); sigma = utils::numeric(FLERR,arg[3],false,lmp);
if (sigma <= 0.0) error->all(FLERR,"Illegal compute entropy/atom" if (sigma <= 0.0) error->all(FLERR,"Illegal compute entropy/atom command; sigma must be positive");
" command; sigma must be positive");
cutoff = utils::numeric(FLERR,arg[4],false,lmp); cutoff = utils::numeric(FLERR,arg[4],false,lmp);
if (cutoff <= 0.0) error->all(FLERR,"Illegal compute entropy/atom" if (cutoff <= 0.0) error->all(FLERR,"Illegal compute entropy/atom command; cutoff must be positive");
" command; cutoff must be positive");
cutoff2 = 0.; cutoff2 = 0.;
avg_flag = 0; avg_flag = 0;
@ -71,26 +70,17 @@ ComputeEntropyAtom(LAMMPS *lmp, int narg, char **arg) :
int iarg = 5; int iarg = 5;
while (iarg < narg) { while (iarg < narg) {
if (strcmp(arg[iarg],"avg") == 0) { if (strcmp(arg[iarg],"avg") == 0) {
if (iarg+2 > narg) if (iarg+3 > narg) error->all(FLERR,"Illegal compute entropy/atom command");
error->all(FLERR,"Illegal compute entropy/atom;" avg_flag = utils::logical(FLERR,arg[iarg+1],false,lmp);
" missing arguments after avg");
if (strcmp(arg[iarg+1],"yes") == 0) avg_flag = 1;
else if (strcmp(arg[iarg+1],"no") == 0) avg_flag = 0;
else error->all(FLERR,"Illegal compute entropy/atom;"
" argument after avg should be yes or no");
cutoff2 = utils::numeric(FLERR,arg[iarg+2],false,lmp); cutoff2 = utils::numeric(FLERR,arg[iarg+2],false,lmp);
if (cutoff2 < 0.0) error->all(FLERR,"Illegal compute entropy/atom" if (cutoff2 < 0.0) error->all(FLERR,"Illegal compute entropy/atom command; negative cutoff2");
" command; negative cutoff2");
cutsq2 = cutoff2*cutoff2; cutsq2 = cutoff2*cutoff2;
iarg += 3; iarg += 3;
} else if (strcmp(arg[iarg],"local") == 0) { } else if (strcmp(arg[iarg],"local") == 0) {
if (strcmp(arg[iarg+1],"yes") == 0) local_flag = 1; if (iarg+2 > narg) error->all(FLERR,"Illegal compute entropy/atom command");
else if (strcmp(arg[iarg+1],"no") == 0) local_flag = 0; local_flag = utils::logical(FLERR,arg[iarg+1],false,lmp);
else error->all(FLERR,"Illegal compute entropy/atom;"
" argument after local should be yes or no");
iarg += 2; iarg += 2;
} else error->all(FLERR,"Illegal compute entropy/atom; argument after" } else error->all(FLERR,"Illegal compute entropy/atom command");
" sigma and cutoff should be avg or local");
} }

4
src/EXTRA-DUMP/dump_dcd.cpp
View File

@ -258,9 +258,7 @@ int DumpDCD::modify_param(int narg, char **arg)
{ {
if (strcmp(arg[0],"unwrap") == 0) { if (strcmp(arg[0],"unwrap") == 0) {
if (narg < 2) error->all(FLERR,"Illegal dump_modify command"); if (narg < 2) error->all(FLERR,"Illegal dump_modify command");
if (strcmp(arg[1],"yes") == 0) unwrap_flag = 1; unwrap_flag = utils::logical(FLERR,arg[1],false,lmp);
else if (strcmp(arg[1],"no") == 0) unwrap_flag = 0;
else error->all(FLERR,"Illegal dump_modify command");
return 2; return 2;
} }
return 0; return 0;

23
src/EXTRA-DUMP/dump_xtc.cpp
View File

@ -24,19 +24,20 @@
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
#include "dump_xtc.h" #include "dump_xtc.h"
#include <cmath>
#include <cstring>
#include <climits>
#include "domain.h"
#include "atom.h" #include "atom.h"
#include "update.h"
#include "group.h"
#include "output.h"
#include "force.h"
#include "comm.h" #include "comm.h"
#include "memory.h" #include "domain.h"
#include "error.h" #include "error.h"
#include "force.h"
#include "group.h"
#include "memory.h"
#include "output.h"
#include "update.h"
#include <climits>
#include <cmath>
#include <cstring>
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
@ -278,9 +279,7 @@ int DumpXTC::modify_param(int narg, char **arg)
{ {
if (strcmp(arg[0],"unwrap") == 0) { if (strcmp(arg[0],"unwrap") == 0) {
if (narg < 2) error->all(FLERR,"Illegal dump_modify command"); if (narg < 2) error->all(FLERR,"Illegal dump_modify command");
if (strcmp(arg[1],"yes") == 0) unwrap_flag = 1; unwrap_flag = utils::logical(FLERR,arg[1],false,lmp);
else if (strcmp(arg[1],"no") == 0) unwrap_flag = 0;
else error->all(FLERR,"Illegal dump_modify command");
return 2; return 2;
} else if (strcmp(arg[0],"precision") == 0) { } else if (strcmp(arg[0],"precision") == 0) {
if (narg < 2) error->all(FLERR,"Illegal dump_modify command"); if (narg < 2) error->all(FLERR,"Illegal dump_modify command");

4
src/EXTRA-FIX/fix_flow_gauss.cpp
View File

@ -91,9 +91,7 @@ FixFlowGauss::FixFlowGauss(LAMMPS *lmp, int narg, char **arg) :
while (iarg < narg) { while (iarg < narg) {
if (strcmp(arg[iarg],"energy") == 0) { if (strcmp(arg[iarg],"energy") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal energy keyword"); if (iarg+2 > narg) error->all(FLERR,"Illegal energy keyword");
if (strcmp(arg[iarg+1],"yes") == 0) workflag = true; workflag = utils::logical(FLERR,arg[iarg+1],false,lmp) == 1;
else if (strcmp(arg[iarg+1],"no") != 0)
error->all(FLERR,"Illegal energy keyword");
iarg += 2; iarg += 2;
} else error->all(FLERR,"Illegal fix flow/gauss command"); } else error->all(FLERR,"Illegal fix flow/gauss command");
} }

43
src/EXTRA-FIX/fix_gld.cpp
View File

@ -19,17 +19,18 @@
#include "fix_gld.h" #include "fix_gld.h"
#include "atom.h"
#include "comm.h"
#include "error.h"
#include "force.h"
#include "group.h"
#include "memory.h"
#include "random_mars.h"
#include "respa.h"
#include "update.h"
#include <cmath> #include <cmath>
#include <cstring> #include <cstring>
#include "atom.h"
#include "force.h"
#include "update.h"
#include "respa.h"
#include "comm.h"
#include "random_mars.h"
#include "memory.h"
#include "error.h"
#include "group.h"
#define GLD_UNIFORM_DISTRO #define GLD_UNIFORM_DISTRO
@ -128,26 +129,14 @@ FixGLD::FixGLD(LAMMPS *lmp, int narg, char **arg) :
while (iarg < narg) { while (iarg < narg) {
if (strcmp(arg[iarg],"zero") == 0) { if (strcmp(arg[iarg],"zero") == 0) {
if (iarg+2 > narg) { if (iarg+2 > narg) error->all(FLERR, "Illegal fix gld command");
error->all(FLERR, "Illegal fix gld command"); zeroflag = utils::logical(FLERR,arg[iarg+1],false,lmp);
}
if (strcmp(arg[iarg+1],"no") == 0) {
zeroflag = 0;
} else if (strcmp(arg[iarg+1],"yes") == 0) {
zeroflag = 1;
} else {
error->all(FLERR,"Illegal fix gld command");
}
iarg += 2; iarg += 2;
} }
else if (strcmp(arg[iarg],"frozen") == 0) { else if (strcmp(arg[iarg],"frozen") == 0) {
if (iarg+2 > narg) { if (iarg+2 > narg) error->all(FLERR, "Illegal fix gld command");
error->all(FLERR, "Illegal fix gld command"); freezeflag = utils::logical(FLERR,arg[iarg+1],false,lmp);
} if (freezeflag) {
if (strcmp(arg[iarg+1],"no") == 0) {
freezeflag = 0;
} else if (strcmp(arg[iarg+1],"yes") == 0) {
freezeflag = 1;
for (int i = 0; i < atom->nlocal; i++) { for (int i = 0; i < atom->nlocal; i++) {
if (atom->mask[i] & groupbit) { if (atom->mask[i] & groupbit) {
for (int k = 0; k < 3*prony_terms; k=k+3) for (int k = 0; k < 3*prony_terms; k=k+3)
@ -158,8 +147,6 @@ FixGLD::FixGLD(LAMMPS *lmp, int narg, char **arg) :
} }
} }
} }
} else {
error->all(FLERR, "Illegal fix gld command");
} }
iarg += 2; iarg += 2;
} }

26
src/EXTRA-FIX/fix_npt_cauchy.cpp
View File

@ -297,9 +297,7 @@ FixNPTCauchy::FixNPTCauchy(LAMMPS *lmp, int narg, char **arg) :
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg],"mtk") == 0) { } else if (strcmp(arg[iarg],"mtk") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix npt/cauchy command"); if (iarg+2 > narg) error->all(FLERR,"Illegal fix npt/cauchy command");
if (strcmp(arg[iarg+1],"yes") == 0) mtk_flag = 1; mtk_flag = utils::logical(FLERR,arg[iarg+1],false,lmp);
else if (strcmp(arg[iarg+1],"no") == 0) mtk_flag = 0;
else error->all(FLERR,"Illegal fix npt/cauchy command");
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg],"tloop") == 0) { } else if (strcmp(arg[iarg],"tloop") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix npt/cauchy command"); if (iarg+2 > narg) error->all(FLERR,"Illegal fix npt/cauchy command");
@ -318,27 +316,19 @@ FixNPTCauchy::FixNPTCauchy(LAMMPS *lmp, int narg, char **arg) :
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg],"scalexy") == 0) { } else if (strcmp(arg[iarg],"scalexy") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix npt/cauchy command"); if (iarg+2 > narg) error->all(FLERR,"Illegal fix npt/cauchy command");
if (strcmp(arg[iarg+1],"yes") == 0) scalexy = 1; scalexy = utils::logical(FLERR,arg[iarg+1],false,lmp);
else if (strcmp(arg[iarg+1],"no") == 0) scalexy = 0;
else error->all(FLERR,"Illegal fix npt/cauchy command");
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg],"scalexz") == 0) { } else if (strcmp(arg[iarg],"scalexz") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix npt/cauchy command"); if (iarg+2 > narg) error->all(FLERR,"Illegal fix npt/cauchy command");
if (strcmp(arg[iarg+1],"yes") == 0) scalexz = 1; scalexz = utils::logical(FLERR,arg[iarg+1],false,lmp);
else if (strcmp(arg[iarg+1],"no") == 0) scalexz = 0;
else error->all(FLERR,"Illegal fix npt/cauchy command");
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg],"scaleyz") == 0) { } else if (strcmp(arg[iarg],"scaleyz") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix npt/cauchy command"); if (iarg+2 > narg) error->all(FLERR,"Illegal fix npt/cauchy command");
if (strcmp(arg[iarg+1],"yes") == 0) scaleyz = 1; scaleyz = utils::logical(FLERR,arg[iarg+1],false,lmp);
else if (strcmp(arg[iarg+1],"no") == 0) scaleyz = 0;
else error->all(FLERR,"Illegal fix npt/cauchy command");
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg],"flip") == 0) { } else if (strcmp(arg[iarg],"flip") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix npt/cauchy command"); if (iarg+2 > narg) error->all(FLERR,"Illegal fix npt/cauchy command");
if (strcmp(arg[iarg+1],"yes") == 0) flipflag = 1; flipflag = utils::logical(FLERR,arg[iarg+1],false,lmp);
else if (strcmp(arg[iarg+1],"no") == 0) flipflag = 0;
else error->all(FLERR,"Illegal fix npt/cauchy command");
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg],"update") == 0) { } else if (strcmp(arg[iarg],"update") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix npt/cauchy command"); if (iarg+2 > narg) error->all(FLERR,"Illegal fix npt/cauchy command");
@ -352,10 +342,8 @@ FixNPTCauchy::FixNPTCauchy(LAMMPS *lmp, int narg, char **arg) :
alpha = utils::numeric(FLERR,arg[iarg+1],false,lmp); alpha = utils::numeric(FLERR,arg[iarg+1],false,lmp);
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg],"continue") == 0) { } else if (strcmp(arg[iarg],"continue") == 0) {
if (strcmp(arg[iarg+1],"yes") != 0 && strcmp(arg[iarg+1],"no") != 0) if (iarg+2 > narg) error->all(FLERR,"Illegal fix npt/cauchy command");
error->all(FLERR,"Illegal cauchystat continue value. " restartPK = utils::logical(FLERR,arg[iarg+1],false,lmp);
"Must be 'yes' or 'no'");
restartPK = !strcmp(arg[iarg+1],"yes");
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg],"fixedpoint") == 0) { } else if (strcmp(arg[iarg],"fixedpoint") == 0) {
if (iarg+4 > narg) error->all(FLERR,"Illegal fix npt/cauchy command"); if (iarg+4 > narg) error->all(FLERR,"Illegal fix npt/cauchy command");

12
src/EXTRA-FIX/fix_pafi.cpp
View File

@ -103,16 +103,12 @@ FixPAFI::FixPAFI(LAMMPS *lmp, int narg, char **arg) :
int iarg = 7; int iarg = 7;
while (iarg < narg) { while (iarg < narg) {
if (strcmp(arg[iarg],"overdamped") == 0) { if (strcmp(arg[iarg],"overdamped") == 0) {
if (strcmp(arg[iarg+1],"no") == 0) od_flag = 0; if (iarg+2 > narg) error->all(FLERR,"Illegal fix pafi command");
else if (strcmp(arg[iarg+1],"0") == 0) od_flag = 0; od_flag = utils::logical(FLERR,arg[iarg+1],false,lmp);
else if (strcmp(arg[iarg+1],"yes") == 0) od_flag = 1;
else if (strcmp(arg[iarg+1],"1") == 0) od_flag = 1;
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg],"com") == 0) { } else if (strcmp(arg[iarg],"com") == 0) {
if (strcmp(arg[iarg+1],"no") == 0) com_flag = 0; if (iarg+2 > narg) error->all(FLERR,"Illegal fix pafi command");
else if (strcmp(arg[iarg+1],"0") == 0) com_flag = 0; com_flag = utils::logical(FLERR,arg[iarg+1],false,lmp);
else if (strcmp(arg[iarg+1],"yes") == 0) com_flag = 1;
else if (strcmp(arg[iarg+1],"1") == 0) com_flag = 1;
iarg += 2; iarg += 2;
} else error->all(FLERR,"Illegal fix pafi command"); } else error->all(FLERR,"Illegal fix pafi command");
} }

14
src/FEP/compute_fep.cpp
View File

@ -124,18 +124,12 @@ ComputeFEP::ComputeFEP(LAMMPS *lmp, int narg, char **arg) :
while (iarg < narg) { while (iarg < narg) {
if (strcmp(arg[iarg],"tail") == 0) { if (strcmp(arg[iarg],"tail") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal optional keyword " if (iarg+2 > narg) error->all(FLERR,"Illegal optional keyword in compute fep");
"in compute fep"); tailflag = utils::logical(FLERR,arg[iarg+1],false,lmp);
if (strcmp(arg[iarg+1],"no") == 0) tailflag = 0;
else if (strcmp(arg[iarg+1],"yes") == 0) tailflag = 1;
else error->all(FLERR,"Illegal optional keyword in compute fep");
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg],"volume") == 0) { } else if (strcmp(arg[iarg],"volume") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal optional keyword " if (iarg+2 > narg) error->all(FLERR,"Illegal optional keyword in compute fep");
"in compute fep"); volumeflag = utils::logical(FLERR,arg[iarg+1],false,lmp);
if (strcmp(arg[iarg+1],"no") == 0) volumeflag = 0;
else if (strcmp(arg[iarg+1],"yes") == 0) volumeflag = 1;
else error->all(FLERR,"Illegal optional keyword in compute fep");
iarg += 2; iarg += 2;
} else } else
error->all(FLERR,"Illegal optional keyword in compute fep"); error->all(FLERR,"Illegal optional keyword in compute fep");

12
src/FEP/fix_adapt_fep.cpp
View File

@ -138,21 +138,15 @@ FixAdaptFEP::FixAdaptFEP(LAMMPS *lmp, int narg, char **arg) :
while (iarg < narg) { while (iarg < narg) {
if (strcmp(arg[iarg],"reset") == 0) { if (strcmp(arg[iarg],"reset") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix adapt/fep command"); if (iarg+2 > narg) error->all(FLERR,"Illegal fix adapt/fep command");
if (strcmp(arg[iarg+1],"no") == 0) resetflag = 0; resetflag = utils::logical(FLERR,arg[iarg+1],false,lmp);
else if (strcmp(arg[iarg+1],"yes") == 0) resetflag = 1;
else error->all(FLERR,"Illegal fix adapt/fep command");
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg],"scale") == 0) { } else if (strcmp(arg[iarg],"scale") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix adapt/fep command"); if (iarg+2 > narg) error->all(FLERR,"Illegal fix adapt/fep command");
if (strcmp(arg[iarg+1],"no") == 0) scaleflag = 0; scaleflag = utils::logical(FLERR,arg[iarg+1],false,lmp);
else if (strcmp(arg[iarg+1],"yes") == 0) scaleflag = 1;
else error->all(FLERR,"Illegal fix adapt/fep command");
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg],"after") == 0) { } else if (strcmp(arg[iarg],"after") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix adapt/fep command"); if (iarg+2 > narg) error->all(FLERR,"Illegal fix adapt/fep command");
if (strcmp(arg[iarg+1],"no") == 0) afterflag = 0; afterflag = utils::logical(FLERR,arg[iarg+1],false,lmp);
else if (strcmp(arg[iarg+1],"yes") == 0) afterflag = 1;
else error->all(FLERR,"Illegal fix adapt/fep command");
iarg += 2; iarg += 2;
} else error->all(FLERR,"Illegal fix adapt/fep command"); } else error->all(FLERR,"Illegal fix adapt/fep command");
} }

36
src/H5MD/dump_h5md.cpp
View File

@ -16,23 +16,24 @@
Contributing author: Pierre de Buyl (KU Leuven) Contributing author: Pierre de Buyl (KU Leuven)
------------------------------------------------------------------------- */ ------------------------------------------------------------------------- */
#include <cmath>
#include <cstdio>
#include <cstring>
#include <climits>
#include "ch5md.h"
#include "dump_h5md.h" #include "dump_h5md.h"
#include "domain.h"
#include "atom.h" #include "atom.h"
#include "update.h" #include "domain.h"
#include "group.h"
#include "output.h"
#include "error.h" #include "error.h"
#include "force.h" #include "force.h"
#include "group.h"
#include "memory.h" #include "memory.h"
#include "output.h"
#include "update.h"
#include "version.h" #include "version.h"
#include <climits>
#include <cmath>
#include <cstring>
#include "ch5md.h"
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
#define MYMIN(a,b) ((a) < (b) ? (a) : (b)) #define MYMIN(a,b) ((a) < (b) ? (a) : (b))
@ -152,25 +153,14 @@ DumpH5MD::DumpH5MD(LAMMPS *lmp, int narg, char **arg) : Dump(lmp, narg, arg)
error->all(FLERR, "Invalid number of arguments in dump h5md"); error->all(FLERR, "Invalid number of arguments in dump h5md");
} }
box_is_set = true; box_is_set = true;
if (strcmp(arg[iarg+1], "yes")==0) do_box = utils::logical(FLERR,arg[iarg+1],false,lmp) == 1;
do_box=true;
else if (strcmp(arg[iarg+1], "no")==0)
do_box=false;
else
error->all(FLERR, "Illegal dump h5md command");
iarg+=2; iarg+=2;
} else if (strcmp(arg[iarg], "create_group")==0) { } else if (strcmp(arg[iarg], "create_group")==0) {
if (iarg+1>=narg) { if (iarg+1>=narg) {
error->all(FLERR, "Invalid number of arguments in dump h5md"); error->all(FLERR, "Invalid number of arguments in dump h5md");
} }
create_group_is_set = true; create_group_is_set = true;
if (strcmp(arg[iarg+1], "yes")==0) create_group = utils::logical(FLERR,arg[iarg+1],false,lmp) == 1;
create_group=true;
else if (strcmp(arg[iarg+1], "no")==0) {
create_group=false;
}
else
error->all(FLERR, "Illegal dump h5md command");
iarg+=2; iarg+=2;
} else if (strcmp(arg[iarg], "author")==0) { } else if (strcmp(arg[iarg], "author")==0) {
if (iarg+1>=narg) { if (iarg+1>=narg) {

16
src/KOKKOS/kokkos.cpp
View File

@ -381,9 +381,7 @@ void KokkosLMP::accelerator(int narg, char **arg)
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg],"newton") == 0) { } else if (strcmp(arg[iarg],"newton") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal package kokkos command"); if (iarg+2 > narg) error->all(FLERR,"Illegal package kokkos command");
if (strcmp(arg[iarg+1],"off") == 0) newtonflag = 0; newtonflag = utils::logical(FLERR,arg[iarg+1],false,lmp);
else if (strcmp(arg[iarg+1],"on") == 0) newtonflag = 1;
else error->all(FLERR,"Illegal package kokkos command");
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg],"comm") == 0) { } else if (strcmp(arg[iarg],"comm") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal package kokkos command"); if (iarg+2 > narg) error->all(FLERR,"Illegal package kokkos command");
@ -459,21 +457,15 @@ void KokkosLMP::accelerator(int narg, char **arg)
} else if ((strcmp(arg[iarg],"gpu/aware") == 0) } else if ((strcmp(arg[iarg],"gpu/aware") == 0)
|| (strcmp(arg[iarg],"cuda/aware") == 0)) { || (strcmp(arg[iarg],"cuda/aware") == 0)) {
if (iarg+2 > narg) error->all(FLERR,"Illegal package kokkos command"); if (iarg+2 > narg) error->all(FLERR,"Illegal package kokkos command");
if (strcmp(arg[iarg+1],"off") == 0) gpu_aware_flag = 0; gpu_aware_flag = utils::logical(FLERR,arg[iarg+1],false,lmp);
else if (strcmp(arg[iarg+1],"on") == 0) gpu_aware_flag = 1;
else error->all(FLERR,"Illegal package kokkos command");
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg],"pair/only") == 0) { } else if (strcmp(arg[iarg],"pair/only") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal package kokkos command"); if (iarg+2 > narg) error->all(FLERR,"Illegal package kokkos command");
if (strcmp(arg[iarg+1],"off") == 0) pair_only_flag = 0; pair_only_flag = utils::logical(FLERR,arg[iarg+1],false,lmp);
else if (strcmp(arg[iarg+1],"on") == 0) pair_only_flag = 1;
else error->all(FLERR,"Illegal package kokkos command");
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg],"neigh/thread") == 0) { } else if (strcmp(arg[iarg],"neigh/thread") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal package kokkos command"); if (iarg+2 > narg) error->all(FLERR,"Illegal package kokkos command");
if (strcmp(arg[iarg+1],"off") == 0) neigh_thread = 0; neigh_thread = utils::logical(FLERR,arg[iarg+1],false,lmp);
else if (strcmp(arg[iarg+1],"on") == 0) neigh_thread = 1;
else error->all(FLERR,"Illegal package kokkos command");
neigh_thread_set = 1; neigh_thread_set = 1;
iarg += 2; iarg += 2;
} else error->all(FLERR,"Illegal package kokkos command"); } else error->all(FLERR,"Illegal package kokkos command");

8
src/MC/fix_atom_swap.cpp
View File

@ -160,15 +160,11 @@ void FixAtomSwap::options(int narg, char **arg)
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg],"ke") == 0) { } else if (strcmp(arg[iarg],"ke") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix atom/swap command"); if (iarg+2 > narg) error->all(FLERR,"Illegal fix atom/swap command");
if (strcmp(arg[iarg+1],"no") == 0) conserve_ke_flag = 0; conserve_ke_flag = utils::logical(FLERR,arg[iarg+1],false,lmp);
else if (strcmp(arg[iarg+1],"yes") == 0) conserve_ke_flag = 1;
else error->all(FLERR,"Illegal fix atom/swap command");
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg],"semi-grand") == 0) { } else if (strcmp(arg[iarg],"semi-grand") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix atom/swap command"); if (iarg+2 > narg) error->all(FLERR,"Illegal fix atom/swap command");
if (strcmp(arg[iarg+1],"no") == 0) semi_grand_flag = 0; semi_grand_flag = utils::logical(FLERR,arg[iarg+1],false,lmp);
else if (strcmp(arg[iarg+1],"yes") == 0) semi_grand_flag = 1;
else error->all(FLERR,"Illegal fix atom/swap command");
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg],"types") == 0) { } else if (strcmp(arg[iarg],"types") == 0) {
if (iarg+3 > narg) error->all(FLERR,"Illegal fix atom/swap command"); if (iarg+3 > narg) error->all(FLERR,"Illegal fix atom/swap command");

92
src/MC/fix_charge_regulation.cpp
View File

@ -1180,8 +1180,8 @@ void FixChargeRegulation::setThermoTemperaturePointer() {
int ifix = -1; int ifix = -1;
ifix = modify->find_fix(idftemp); ifix = modify->find_fix(idftemp);
if (ifix == -1) { if (ifix == -1) {
error->all(FLERR, error->all(FLERR, "fix charge/regulation regulation could not find "
"fix charge/regulation regulation could not find a temperature fix id provided by tempfixid\n"); "a temperature fix id provided by tempfixid\n");
} }
Fix *temperature_fix = modify->fix[ifix]; Fix *temperature_fix = modify->fix[ifix];
int dim; int dim;
@ -1198,8 +1198,7 @@ void FixChargeRegulation::assign_tags() {
for (int i = 0; i < atom->nlocal; i++) maxtag = MAX(maxtag, tag[i]); for (int i = 0; i < atom->nlocal; i++) maxtag = MAX(maxtag, tag[i]);
maxtag_all = maxtag; maxtag_all = maxtag;
MPI_Allreduce(&maxtag, &maxtag_all, 1, MPI_LMP_TAGINT, MPI_MAX, world); MPI_Allreduce(&maxtag, &maxtag_all, 1, MPI_LMP_TAGINT, MPI_MAX, world);
if (maxtag_all >= MAXTAGINT) if (maxtag_all >= MAXTAGINT) error->all(FLERR, "New atom IDs exceed maximum allowed ID");
error->all(FLERR, "New atom IDs exceed maximum allowed ID");
tagint notag = 0; tagint notag = 0;
tagint notag_all; tagint notag_all;
@ -1267,23 +1266,19 @@ void FixChargeRegulation::options(int narg, char **arg) {
while (iarg < narg) { while (iarg < narg) {
if (strcmp(arg[iarg], "lunit_nm") == 0) { if (strcmp(arg[iarg], "lunit_nm") == 0) {
if (iarg + 2 > narg) if (iarg + 2 > narg) error->all(FLERR, "Illegal fix charge/regulation command");
error->all(FLERR, "Illegal fix charge/regulation command");
llength_unit_in_nm = utils::numeric(FLERR, arg[iarg + 1], false, lmp); llength_unit_in_nm = utils::numeric(FLERR, arg[iarg + 1], false, lmp);
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg], "acid_type") == 0) { } else if (strcmp(arg[iarg], "acid_type") == 0) {
if (iarg + 2 > narg) if (iarg + 2 > narg) error->all(FLERR, "Illegal fix charge/regulation command");
error->all(FLERR, "Illegal fix charge/regulation command");
acid_type = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); acid_type = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg], "base_type") == 0) { } else if (strcmp(arg[iarg], "base_type") == 0) {
if (iarg + 2 > narg) if (iarg + 2 > narg) error->all(FLERR, "Illegal fix charge/regulation command");
error->all(FLERR, "Illegal fix charge/regulation command");
base_type = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); base_type = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg], "pH") == 0) { } else if (strcmp(arg[iarg], "pH") == 0) {
if (iarg + 2 > narg) if (iarg + 2 > narg) error->all(FLERR, "Illegal fix charge/regulation command");
error->all(FLERR, "Illegal fix charge/regulation command");
if (strstr(arg[iarg + 1],"v_") == arg[iarg + 1]) { if (strstr(arg[iarg + 1],"v_") == arg[iarg + 1]) {
pHstr = utils::strdup(&arg[iarg + 1][2]); pHstr = utils::strdup(&arg[iarg + 1][2]);
} else { } else {
@ -1292,45 +1287,37 @@ void FixChargeRegulation::options(int narg, char **arg) {
} }
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg], "pIp") == 0) { } else if (strcmp(arg[iarg], "pIp") == 0) {
if (iarg + 2 > narg) if (iarg + 2 > narg) error->all(FLERR, "Illegal fix charge/regulation command");
error->all(FLERR, "Illegal fix charge/regulation command");
pI_plus = utils::numeric(FLERR, arg[iarg + 1], false, lmp); pI_plus = utils::numeric(FLERR, arg[iarg + 1], false, lmp);
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg], "pIm") == 0) { } else if (strcmp(arg[iarg], "pIm") == 0) {
if (iarg + 2 > narg) if (iarg + 2 > narg) error->all(FLERR, "Illegal fix charge/regulation command");
error->all(FLERR, "Illegal fix charge/regulation command");
pI_minus = utils::numeric(FLERR, arg[iarg + 1], false, lmp); pI_minus = utils::numeric(FLERR, arg[iarg + 1], false, lmp);
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg], "pKa") == 0) { } else if (strcmp(arg[iarg], "pKa") == 0) {
if (iarg + 2 > narg) if (iarg + 2 > narg) error->all(FLERR, "Illegal fix charge/regulation command");
error->all(FLERR, "Illegal fix charge/regulation command");
pKa = utils::numeric(FLERR, arg[iarg + 1], false, lmp); pKa = utils::numeric(FLERR, arg[iarg + 1], false, lmp);
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg], "pKb") == 0) { } else if (strcmp(arg[iarg], "pKb") == 0) {
if (iarg + 2 > narg) if (iarg + 2 > narg) error->all(FLERR, "Illegal fix charge/regulation command");
error->all(FLERR, "Illegal fix charge/regulation command");
pKb = utils::numeric(FLERR, arg[iarg + 1], false, lmp); pKb = utils::numeric(FLERR, arg[iarg + 1], false, lmp);
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg], "temp") == 0) { } else if (strcmp(arg[iarg], "temp") == 0) {
if (iarg + 2 > narg) if (iarg + 2 > narg) error->all(FLERR, "Illegal fix charge/regulation command");
error->all(FLERR, "Illegal fix charge/regulation command");
reservoir_temperature = utils::numeric(FLERR, arg[iarg + 1], false, lmp); reservoir_temperature = utils::numeric(FLERR, arg[iarg + 1], false, lmp);
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg], "pKs") == 0) { } else if (strcmp(arg[iarg], "pKs") == 0) {
if (iarg + 2 > narg) if (iarg + 2 > narg) error->all(FLERR, "Illegal fix charge/regulation command");
error->all(FLERR, "Illegal fix charge/regulation command");
pKs = utils::numeric(FLERR, arg[iarg + 1], false, lmp); pKs = utils::numeric(FLERR, arg[iarg + 1], false, lmp);
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg], "tempfixid") == 0) { } else if (strcmp(arg[iarg], "tempfixid") == 0) {
if (iarg + 2 > narg) if (iarg + 2 > narg) error->all(FLERR, "Illegal fix charge/regulation command");
error->all(FLERR, "Illegal fix charge/regulation command");
idftemp = utils::strdup(arg[iarg+1]); idftemp = utils::strdup(arg[iarg+1]);
setThermoTemperaturePointer(); setThermoTemperaturePointer();
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg], "rxd") == 0) { } else if (strcmp(arg[iarg], "rxd") == 0) {
if (iarg + 2 > narg) if (iarg + 2 > narg) error->all(FLERR, "Illegal fix charge/regulation command");
error->all(FLERR, "Illegal fix charge/regulation command");
reaction_distance = utils::numeric(FLERR, arg[iarg + 1], false, lmp); reaction_distance = utils::numeric(FLERR, arg[iarg + 1], false, lmp);
if ((reaction_distance > domain->prd_half[0]) || if ((reaction_distance > domain->prd_half[0]) ||
(reaction_distance > domain->prd_half[1]) || (reaction_distance > domain->prd_half[1]) ||
@ -1342,61 +1329,44 @@ void FixChargeRegulation::options(int narg, char **arg) {
} }
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg], "nevery") == 0) { } else if (strcmp(arg[iarg], "nevery") == 0) {
if (iarg + 2 > narg) if (iarg + 2 > narg) error->all(FLERR, "Illegal fix charge/regulation command");
error->all(FLERR, "Illegal fix charge/regulation command");
nevery = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); nevery = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg], "nmc") == 0) { } else if (strcmp(arg[iarg], "nmc") == 0) {
if (iarg + 2 > narg) if (iarg + 2 > narg) error->all(FLERR, "Illegal fix charge/regulation command");
error->all(FLERR, "Illegal fix charge/regulation command");
nmc = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); nmc = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg], "pmcmoves") == 0) { } else if (strcmp(arg[iarg], "pmcmoves") == 0) {
if (iarg + 4 > narg) if (iarg + 4 > narg) error->all(FLERR, "Illegal fix charge/regulation command");
error->all(FLERR, "Illegal fix charge/regulation command");
pmcmoves[0] = utils::numeric(FLERR, arg[iarg + 1], false, lmp); pmcmoves[0] = utils::numeric(FLERR, arg[iarg + 1], false, lmp);
pmcmoves[1] = utils::numeric(FLERR, arg[iarg + 2], false, lmp); pmcmoves[1] = utils::numeric(FLERR, arg[iarg + 2], false, lmp);
pmcmoves[2] = utils::numeric(FLERR, arg[iarg + 3], false, lmp); pmcmoves[2] = utils::numeric(FLERR, arg[iarg + 3], false, lmp);
iarg += 4; iarg += 4;
} else if (strcmp(arg[iarg], "seed") == 0) { } else if (strcmp(arg[iarg], "seed") == 0) {
if (iarg + 2 > narg) if (iarg + 2 > narg) error->all(FLERR, "Illegal fix charge/regulation command");
error->all(FLERR, "Illegal fix charge/regulation command");
seed = utils::inumeric(FLERR, arg[iarg + 1], false, lmp); seed = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg], "tag") == 0) { } else if (strcmp(arg[iarg], "tag") == 0) {
if (iarg + 2 > narg) if (iarg + 2 > narg) error->all(FLERR, "Illegal fix charge/regulation command");
error->all(FLERR, "Illegal fix charge/regulation command"); add_tags_flag = utils::logical(FLERR,arg[iarg+1],false,lmp) == 1;
if (strcmp(arg[iarg + 1], "yes") == 0) {
add_tags_flag = true;
} else if (strcmp(arg[iarg + 1], "no") == 0) {
add_tags_flag = false;
} else error->all(FLERR, "Illegal fix charge/regulation command");
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg], "onlysalt") == 0) { } else if (strcmp(arg[iarg], "onlysalt") == 0) {
if (iarg + 2 > narg) if (iarg + 2 > narg) error->all(FLERR, "Illegal fix charge/regulation command");
error->all(FLERR, "Illegal fix charge/regulation command"); only_salt_flag = utils::logical(FLERR,arg[iarg+1],false,lmp) == 1;
if (strcmp(arg[iarg + 1], "yes") == 0) { iarg += 2;
only_salt_flag = true; if (only_salt_flag) {
// need to specify salt charge // need to specify salt charge
if (iarg + 4 > narg) if (iarg + 2 > narg) error->all(FLERR, "Illegal fix charge/regulation command");
error->all(FLERR, "Illegal fix charge/regulation command"); salt_charge[0] = utils::inumeric(FLERR, arg[iarg], false, lmp);
salt_charge[0] = utils::inumeric(FLERR, arg[iarg + 2], false, lmp); salt_charge[1] = utils::inumeric(FLERR, arg[iarg + 1], false, lmp);
salt_charge[1] = utils::inumeric(FLERR, arg[iarg + 3], false, lmp);
iarg += 4;
} else if (strcmp(arg[iarg + 1], "no") == 0) {
only_salt_flag = false;
iarg += 2; iarg += 2;
} else error->all(FLERR, "Illegal fix charge/regulation command"); }
} else if (strcmp(arg[iarg], "group") == 0) { } else if (strcmp(arg[iarg], "group") == 0) {
if (iarg + 2 > narg) if (iarg + 2 > narg) error->all(FLERR, "Illegal fix fix charge/regulation command");
error->all(FLERR, "Illegal fix fix charge/regulation command");
if (ngroups >= ngroupsmax) { if (ngroups >= ngroupsmax) {
ngroupsmax = ngroups + 1; ngroupsmax = ngroups + 1;
groupstrings = (char **) groupstrings = (char **)
memory->srealloc(groupstrings, memory->srealloc(groupstrings, ngroupsmax * sizeof(char *), "fix_charge_regulation:groupstrings");
ngroupsmax * sizeof(char *),
"fix_charge_regulation:groupstrings");
} }
groupstrings[ngroups] = utils::strdup(arg[iarg+1]); groupstrings[ngroups] = utils::strdup(arg[iarg+1]);
ngroups++; ngroups++;

4
src/MOLFILE/dump_molfile.cpp
View File

@ -421,9 +421,7 @@ int DumpMolfile::modify_param(int narg, char **arg)
{ {
if (strcmp(arg[0],"unwrap") == 0) { if (strcmp(arg[0],"unwrap") == 0) {
if (narg < 2) error->all(FLERR,"Illegal dump_modify command"); if (narg < 2) error->all(FLERR,"Illegal dump_modify command");
if (strcmp(arg[1],"yes") == 0) unwrap_flag = 1; unwrap_flag = utils::logical(FLERR,arg[1],false,lmp);
else if (strcmp(arg[1],"no") == 0) unwrap_flag = 0;
else error->all(FLERR,"Illegal dump_modify command");
return 2; return 2;
} else if (strcmp(arg[0],"element") == 0) { } else if (strcmp(arg[0],"element") == 0) {

21
src/NETCDF/dump_netcdf.cpp
View File

@ -871,19 +871,13 @@ int DumpNetCDF::modify_param(int narg, char **arg)
int iarg = 0; int iarg = 0;
if (strcmp(arg[iarg],"double") == 0) { if (strcmp(arg[iarg],"double") == 0) {
iarg++; iarg++;
if (iarg >= narg) if (iarg >= narg) error->all(FLERR,"expected 'yes' or 'no' after 'double' keyword.");
error->all(FLERR,"expected 'yes' or 'no' after 'double' keyword."); double_precision = utils::logical(FLERR,arg[iarg],false,lmp) == 1;
if (strcmp(arg[iarg],"yes") == 0) {
double_precision = true;
} else if (strcmp(arg[iarg],"no") == 0) {
double_precision = false;
} else error->all(FLERR,"expected 'yes' or 'no' after 'double' keyword.");
iarg++; iarg++;
return 2; return 2;
} else if (strcmp(arg[iarg],"at") == 0) { } else if (strcmp(arg[iarg],"at") == 0) {
iarg++; iarg++;
if (iarg >= narg) if (iarg >= narg) error->all(FLERR,"expected additional arg after 'at' keyword.");
error->all(FLERR,"expected additional arg after 'at' keyword.");
framei = utils::inumeric(FLERR,arg[iarg],false,lmp); framei = utils::inumeric(FLERR,arg[iarg],false,lmp);
if (framei == 0) error->all(FLERR,"frame 0 not allowed for 'at' keyword."); if (framei == 0) error->all(FLERR,"frame 0 not allowed for 'at' keyword.");
else if (framei < 0) framei--; else if (framei < 0) framei--;
@ -891,13 +885,8 @@ int DumpNetCDF::modify_param(int narg, char **arg)
return 2; return 2;
} else if (strcmp(arg[iarg],"thermo") == 0) { } else if (strcmp(arg[iarg],"thermo") == 0) {
iarg++; iarg++;
if (iarg >= narg) if (iarg >= narg) error->all(FLERR,"expected 'yes' or 'no' after 'thermo' keyword.");
error->all(FLERR,"expected 'yes' or 'no' after 'thermo' keyword."); thermo = utils::logical(FLERR,arg[iarg],false,lmp) == 1;
if (strcmp(arg[iarg],"yes") == 0) {
thermo = true;
} else if (strcmp(arg[iarg],"no") == 0) {
thermo = false;
} else error->all(FLERR,"expected 'yes' or 'no' after 'thermo' keyword.");
iarg++; iarg++;
return 2; return 2;
} else return 0; } else return 0;

21
src/NETCDF/dump_netcdf_mpiio.cpp
View File

@ -866,19 +866,13 @@ int DumpNetCDFMPIIO::modify_param(int narg, char **arg)
int iarg = 0; int iarg = 0;
if (strcmp(arg[iarg],"double") == 0) { if (strcmp(arg[iarg],"double") == 0) {
iarg++; iarg++;
if (iarg >= narg) if (iarg >= narg) error->all(FLERR,"expected 'yes' or 'no' after 'double' keyword.");
error->all(FLERR,"expected 'yes' or 'no' after 'double' keyword."); double_precision = utils::logical(FLERR,arg[iarg],false,lmp) == 1;
if (strcmp(arg[iarg],"yes") == 0) {
double_precision = true;
} else if (strcmp(arg[iarg],"no") == 0) {
double_precision = false;
} else error->all(FLERR,"expected 'yes' or 'no' after 'double' keyword.");
iarg++; iarg++;
return 2; return 2;
} else if (strcmp(arg[iarg],"at") == 0) { } else if (strcmp(arg[iarg],"at") == 0) {
iarg++; iarg++;
if (iarg >= narg) if (iarg >= narg) error->all(FLERR,"expected additional arg after 'at' keyword.");
error->all(FLERR,"expected additional arg after 'at' keyword.");
framei = utils::inumeric(FLERR,arg[iarg],false,lmp); framei = utils::inumeric(FLERR,arg[iarg],false,lmp);
if (framei == 0) error->all(FLERR,"frame 0 not allowed for 'at' keyword."); if (framei == 0) error->all(FLERR,"frame 0 not allowed for 'at' keyword.");
else if (framei < 0) framei--; else if (framei < 0) framei--;
@ -886,13 +880,8 @@ int DumpNetCDFMPIIO::modify_param(int narg, char **arg)
return 2; return 2;
} else if (strcmp(arg[iarg],"thermo") == 0) { } else if (strcmp(arg[iarg],"thermo") == 0) {
iarg++; iarg++;
if (iarg >= narg) if (iarg >= narg) error->all(FLERR,"expected 'yes' or 'no' after 'thermo' keyword.");
error->all(FLERR,"expected 'yes' or 'no' after 'thermo' keyword."); thermo = utils::logical(FLERR,arg[iarg],false,lmp) == 1;
if (strcmp(arg[iarg],"yes") == 0) {
thermo = true;
} else if (strcmp(arg[iarg],"no") == 0) {
thermo = false;
} else error->all(FLERR,"expected 'yes' or 'no' after 'thermo' keyword.");
iarg++; iarg++;
return 2; return 2;
} else return 0; } else return 0;

8
src/VORONOI/compute_voronoi_atom.cpp
View File

@ -109,15 +109,11 @@ ComputeVoronoi::ComputeVoronoi(LAMMPS *lmp, int narg, char **arg) :
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg], "neighbors") == 0) { } else if (strcmp(arg[iarg], "neighbors") == 0) {
if (iarg + 2 > narg) error->all(FLERR,"Illegal compute voronoi/atom command"); if (iarg + 2 > narg) error->all(FLERR,"Illegal compute voronoi/atom command");
if (strcmp(arg[iarg+1],"yes") == 0) faces_flag = 1; faces_flag = utils::logical(FLERR,arg[iarg+1],false,lmp);
else if (strcmp(arg[iarg+1],"no") == 0) faces_flag = 0;
else error->all(FLERR,"Illegal compute voronoi/atom command");
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg], "peratom") == 0) { } else if (strcmp(arg[iarg], "peratom") == 0) {
if (iarg + 2 > narg) error->all(FLERR,"Illegal compute voronoi/atom command"); if (iarg + 2 > narg) error->all(FLERR,"Illegal compute voronoi/atom command");
if (strcmp(arg[iarg+1],"yes") == 0) peratom_flag = 1; peratom_flag = utils::logical(FLERR,arg[iarg+1],false,lmp);
else if (strcmp(arg[iarg+1],"no") == 0) peratom_flag = 0;
else error->all(FLERR,"Illegal compute voronoi/atom command");
iarg += 2; iarg += 2;
} }
else error->all(FLERR,"Illegal compute voronoi/atom command"); else error->all(FLERR,"Illegal compute voronoi/atom command");

4
src/VTK/dump_vtk.cpp
View File

@ -2070,9 +2070,7 @@ int DumpVTK::modify_param(int narg, char **arg)
if (strcmp(arg[0],"binary") == 0) { if (strcmp(arg[0],"binary") == 0) {
if (narg < 2) error->all(FLERR,"Illegal dump_modify command [binary]"); if (narg < 2) error->all(FLERR,"Illegal dump_modify command [binary]");
if (strcmp(arg[1],"yes") == 0) binary = 1; binary = utils::logical(FLERR,arg[1],false,lmp);
else if (strcmp(arg[1],"no") == 0) binary = 0;
else error->all(FLERR,"Illegal dump_modify command [binary]");
return 2; return 2;
} }

12
src/input.cpp
View File

@ -1622,16 +1622,10 @@ void Input::newton()
int newton_pair=1,newton_bond=1; int newton_pair=1,newton_bond=1;
if (narg == 1) { if (narg == 1) {
if (strcmp(arg[0],"off") == 0) newton_pair = newton_bond = 0; newton_pair = newton_bond = utils::logical(FLERR,arg[0],false,lmp);
else if (strcmp(arg[0],"on") == 0) newton_pair = newton_bond = 1;
else error->all(FLERR,"Illegal newton command");
} else if (narg == 2) { } else if (narg == 2) {
if (strcmp(arg[0],"off") == 0) newton_pair = 0; newton_pair = utils::logical(FLERR,arg[0],false,lmp);
else if (strcmp(arg[0],"on") == 0) newton_pair= 1; newton_bond = utils::logical(FLERR,arg[1],false,lmp);
else error->all(FLERR,"Illegal newton command");
if (strcmp(arg[1],"off") == 0) newton_bond = 0;
else if (strcmp(arg[1],"on") == 0) newton_bond = 1;
else error->all(FLERR,"Illegal newton command");
} else error->all(FLERR,"Illegal newton command"); } else error->all(FLERR,"Illegal newton command");
force->newton_pair = newton_pair; force->newton_pair = newton_pair;