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modernize accessors and error handling in fixes box/relax and spring/chunk

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This commit is contained in:
Axel Kohlmeyer
2022-09-02 05:42:35 -04:00
parent 874588c74f
commit ff10b2bc26
2 changed files with 100 additions and 119 deletions
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160
src/fix_box_relax.cpp
View File

@ -46,7 +46,7 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg),
id_temp(nullptr), id_press(nullptr), tflag(0), pflag(0)
{
if (narg < 5) error->all(FLERR,"Illegal fix box/relax command");
if (narg < 5) utils::missing_cmd_args(FLERR, "fix box/relax", error);
scalar_flag = 1;
extscalar = 1;
@ -89,7 +89,7 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
while (iarg < narg) {
if (strcmp(arg[iarg],"iso") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix box/relax iso", error);
pcouple = XYZ;
p_target[0] = p_target[1] = p_target[2] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
p_flag[0] = p_flag[1] = p_flag[2] = 1;
@ -99,7 +99,7 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
}
iarg += 2;
} else if (strcmp(arg[iarg],"aniso") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix box/relax aniso", error);
pcouple = NONE;
p_target[0] = p_target[1] = p_target[2] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
p_flag[0] = p_flag[1] = p_flag[2] = 1;
@ -109,7 +109,7 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
}
iarg += 2;
} else if (strcmp(arg[iarg],"tri") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix box/relax tri", error);
pcouple = NONE;
scalexy = scalexz = scaleyz = 0;
p_target[0] = p_target[1] = p_target[2] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
@ -123,46 +123,43 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
iarg += 2;
} else if (strcmp(arg[iarg],"x") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix box/relax x", error);
p_target[0] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
p_flag[0] = 1;
deviatoric_flag = 1;
iarg += 2;
} else if (strcmp(arg[iarg],"y") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix box/relax y", error);
p_target[1] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
p_flag[1] = 1;
deviatoric_flag = 1;
iarg += 2;
} else if (strcmp(arg[iarg],"z") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix box/relax z", error);
p_target[2] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
p_flag[2] = 1;
deviatoric_flag = 1;
iarg += 2;
if (dimension == 2)
error->all(FLERR,"Invalid fix box/relax command for a 2d simulation");
if (dimension == 2) error->all(FLERR,"Fix box/relax z not allowed for a 2d simulation");
} else if (strcmp(arg[iarg],"yz") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix box/relax yz", error);
p_target[3] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
p_flag[3] = 1;
deviatoric_flag = 1;
scaleyz = 0;
iarg += 2;
if (dimension == 2)
error->all(FLERR,"Invalid fix box/relax command for a 2d simulation");
if (dimension == 2) error->all(FLERR,"Fix box/relax yz not allowed for a 2d simulation");
} else if (strcmp(arg[iarg],"xz") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix box/relax xz", error);
p_target[4] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
p_flag[4] = 1;
deviatoric_flag = 1;
scalexz = 0;
iarg += 2;
if (dimension == 2)
error->all(FLERR,"Invalid fix box/relax command for a 2d simulation");
if (dimension == 2) error->all(FLERR,"Fix box/relax xz not allowed for a 2d simulation");
} else if (strcmp(arg[iarg],"xy") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix box/relax xy", error);
p_target[5] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
p_flag[5] = 1;
deviatoric_flag = 1;
@ -170,49 +167,50 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
iarg += 2;
} else if (strcmp(arg[iarg],"couple") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix box/relax couple", error);
if (strcmp(arg[iarg+1],"xyz") == 0) pcouple = XYZ;
else if (strcmp(arg[iarg+1],"xy") == 0) pcouple = XY;
else if (strcmp(arg[iarg+1],"yz") == 0) pcouple = YZ;
else if (strcmp(arg[iarg+1],"xz") == 0) pcouple = XZ;
else if (strcmp(arg[iarg+1],"none") == 0) pcouple = NONE;
else error->all(FLERR,"Illegal fix box/relax command");
else error->all(FLERR,"Illegal fix box/relax couple command: {} unknown", arg[iarg+1]);
iarg += 2;
} else if (strcmp(arg[iarg],"dilate") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix box/relax dilate", error);
if (strcmp(arg[iarg+1],"all") == 0) allremap = 1;
else if (strcmp(arg[iarg+1],"partial") == 0) allremap = 0;
else error->all(FLERR,"Illegal fix box/relax command");
else error->all(FLERR,"Illegal fix box/relax dilate command: {} unkown", arg[iarg+1]);
iarg += 2;
} else if (strcmp(arg[iarg],"vmax") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix box/relax vmax", error);
vmax = utils::numeric(FLERR,arg[iarg+1],false,lmp);
if (vmax <= 0.0) error->all(FLERR,"Fix box/relax vmax value {} must be > 0", vmax);
iarg += 2;
} else if (strcmp(arg[iarg],"nreset") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix box/relax nreset", error);
nreset_h0 = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
if (nreset_h0 < 0) error->all(FLERR,"Illegal fix box/relax command");
if (nreset_h0 < 0) error->all(FLERR,"Fix box/relax nreset value {} must be >= 0", nreset_h0);
iarg += 2;
} else if (strcmp(arg[iarg],"scalexy") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix box/relax scalexy", error);
scalexy = utils::logical(FLERR,arg[iarg+1],false,lmp);
iarg += 2;
} else if (strcmp(arg[iarg],"scalexz") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix box/relax scalexz", error);
scalexz = utils::logical(FLERR,arg[iarg+1],false,lmp);
iarg += 2;
} else if (strcmp(arg[iarg],"scaleyz") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal fix box/relax command");
if (iarg+2 > narg) utils::missing_cmd_args(FLERR, "fix box/relax scaleyz", error);
scaleyz = utils::logical(FLERR,arg[iarg+1],false,lmp);
iarg += 2;
} else if (strcmp(arg[iarg],"fixedpoint") == 0) {
if (iarg+4 > narg) error->all(FLERR,"Illegal fix box/relax command");
if (iarg+4 > narg) utils::missing_cmd_args(FLERR, "fix box/relax fixedpoint", error);
fixedpoint[0] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
fixedpoint[1] = utils::numeric(FLERR,arg[iarg+2],false,lmp);
fixedpoint[2] = utils::numeric(FLERR,arg[iarg+3],false,lmp);
iarg += 4;
} else error->all(FLERR,"Illegal fix box/relax command");
} else error->all(FLERR,"Unknown fix box/relax keyword {}", arg[iarg]);
}
if (p_flag[0]) box_change |= BOX_CHANGE_X;
@ -245,61 +243,55 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
// require periodicity in tensile dimension
if (p_flag[0] && domain->xperiodic == 0)
error->all(FLERR,"Cannot use fix box/relax on a non-periodic dimension");
error->all(FLERR,"Cannot use fix box/relax with non-periodic x dimension");
if (p_flag[1] && domain->yperiodic == 0)
error->all(FLERR,"Cannot use fix box/relax on a non-periodic dimension");
error->all(FLERR,"Cannot use fix box/relax with non-periodic y dimension");
if (p_flag[2] && domain->zperiodic == 0)
error->all(FLERR,"Cannot use fix box/relax on a non-periodic dimension");
error->all(FLERR,"Cannot use fix box/relax with non-periodic z dimension");
// require periodicity in 2nd dim of off-diagonal tilt component
if (p_flag[3] && domain->zperiodic == 0)
error->all(FLERR,
"Cannot use fix box/relax on a 2nd non-periodic dimension");
error->all(FLERR, "Cannot use fix box/relax yz with non-periodic z dimension");
if (p_flag[4] && domain->zperiodic == 0)
error->all(FLERR,
"Cannot use fix box/relax on a 2nd non-periodic dimension");
error->all(FLERR, "Cannot use fix box/relax xz with non-periodic z dimension");
if (p_flag[5] && domain->yperiodic == 0)
error->all(FLERR,
"Cannot use fix box/relax on a 2nd non-periodic dimension");
error->all(FLERR, "Cannot use fix box/relax xz with non-periodic y dimension");
if (scaleyz == 1 && domain->zperiodic == 0)
error->all(FLERR,"Cannot use fix box/relax "
"with tilt factor scaling on a 2nd non-periodic dimension");
error->all(FLERR,"Cannot use fix box/relax with yz tilt factor scaling "
"with non-periodic z dimension");
if (scalexz == 1 && domain->zperiodic == 0)
error->all(FLERR,"Cannot use fix box/relax "
"with tilt factor scaling on a 2nd non-periodic dimension");
error->all(FLERR,"Cannot use fix box/relax with xz tilt factor scaling "
"with non-periodic z dimension");
if (scalexy == 1 && domain->yperiodic == 0)
error->all(FLERR,"Cannot use fix box/relax "
"with tilt factor scaling on a 2nd non-periodic dimension");
error->all(FLERR,"Cannot use fix box/relax with xy tilt factor scaling "
"with non-periodic y dimension");
if (p_flag[3] && scaleyz == 1)
error->all(FLERR,"Cannot use fix box/relax with "
"both relaxation and scaling on a tilt factor");
error->all(FLERR,"Cannot use fix box/relax with both yz relaxation "
"and scaling on yz tilt factor");
if (p_flag[4] && scalexz == 1)
error->all(FLERR,"Cannot use fix box/relax with "
"both relaxation and scaling on a tilt factor");
error->all(FLERR,"Cannot use fix box/relax with both xy relaxation "
"and scaling on xz tilt factor");
if (p_flag[5] && scalexy == 1)
error->all(FLERR,"Cannot use fix box/relax with "
"both relaxation and scaling on a tilt factor");
error->all(FLERR,"Cannot use fix box/relax with both xy relaxation "
"and scaling on xy tilt factor");
if (!domain->triclinic && (p_flag[3] || p_flag[4] || p_flag[5]))
error->all(FLERR,"Can not specify Pxy/Pxz/Pyz in "
"fix box/relax with non-triclinic box");
error->all(FLERR,"Cannot specify Pxy/Pxz/Pyz in fix box/relax with non-triclinic box");
if (pcouple == XYZ && dimension == 3 &&
(p_target[0] != p_target[1] || p_target[0] != p_target[2]))
error->all(FLERR,"Invalid fix box/relax pressure settings");
error->all(FLERR,"Fix box/relax pressure for x, y, and z must be the same with couple xyz");
if (pcouple == XYZ && dimension == 2 && p_target[0] != p_target[1])
error->all(FLERR,"Invalid fix box/relax pressure settings");
error->all(FLERR,"Fix box/relax pressure for x and y must be the same with couple xyz");
if (pcouple == XY && p_target[0] != p_target[1])
error->all(FLERR,"Invalid fix box/relax pressure settings");
error->all(FLERR,"Fix box/relax pressure for x and y must be the same with couple xy");
if (pcouple == YZ && p_target[1] != p_target[2])
error->all(FLERR,"Invalid fix box/relax pressure settings");
error->all(FLERR,"Fix box/relax pressure for y and z must be the same with couple yz");
if (pcouple == XZ && p_target[0] != p_target[2])
error->all(FLERR,"Invalid fix box/relax pressure settings");
if (vmax <= 0.0) error->all(FLERR,"Illegal fix box/relax command");
error->all(FLERR,"Fix box/relax pressure for x and z must be the same with couple xz");
// pstyle = TRICLINIC if any off-diagonal term is controlled -> 6 dof
// else pstyle = ISO if XYZ coupling or XY coupling in 2d -> 1 dof
@ -315,7 +307,7 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
// and thus its KE/temperature contribution should use group all
id_temp = utils::strdup(std::string(id) + "_temp");
modify->add_compute(fmt::format("{} all temp",id_temp));
temperature = modify->add_compute(fmt::format("{} all temp",id_temp));
tflag = 1;
// create a new compute pressure style (virial only)
@ -323,7 +315,7 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
// pass id_temp as 4th arg to pressure constructor
id_press = utils::strdup(std::string(id) + "_press");
modify->add_compute(fmt::format("{} all pressure {} virial",id_press, id_temp));
pressure = modify->add_compute(fmt::format("{} all pressure {} virial", id_press, id_temp));
pflag = 1;
dimension = domain->dimension;
@ -362,15 +354,13 @@ void FixBoxRelax::init()
{
// set temperature and pressure ptrs
int icompute = modify->find_compute(id_temp);
if (icompute < 0)
error->all(FLERR,"Temperature ID for fix box/relax does not exist");
temperature = modify->compute[icompute];
temperature = modify->get_compute_by_id(id_temp);
if (!temperature)
error->all(FLERR,"Temperature compute ID {} for fix box/relax does not exist", id_temp);
icompute = modify->find_compute(id_press);
if (icompute < 0)
error->all(FLERR,"Pressure ID for fix box/relax does not exist");
pressure = modify->compute[icompute];
pressure = modify->get_compute_by_id(id_press);
if (!pressure)
error->all(FLERR,"Pressure compute ID {} for fix box/relax does not exist", id_press);
pv2e = 1.0 / force->nktv2p;
@ -742,7 +732,7 @@ void FixBoxRelax::couple()
int FixBoxRelax::modify_param(int narg, char **arg)
{
if (strcmp(arg[0],"temp") == 0) {
if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
if (narg < 2) utils::missing_cmd_args(FLERR, "fix_modify", error);
if (tflag) {
modify->delete_compute(id_temp);
tflag = 0;
@ -750,28 +740,28 @@ int FixBoxRelax::modify_param(int narg, char **arg)
delete[] id_temp;
id_temp = utils::strdup(arg[1]);
int icompute = modify->find_compute(arg[1]);
if (icompute < 0)
error->all(FLERR,"Could not find fix_modify temperature ID");
temperature = modify->compute[icompute];
temperature = modify->get_compute_by_id(id_temp);
if (!temperature)
error->all(FLERR,"Could not find fix_modify {} temperature compute ID {}", id, id_temp);
if (temperature->tempflag == 0)
error->all(FLERR,
"Fix_modify temperature ID does not compute temperature");
error->all(FLERR, "Fix_modify {} temperature compute {} does not compute temperature",
id, id_temp);
if (temperature->igroup != 0 && comm->me == 0)
error->warning(FLERR,"Temperature for fix modify is not for group all");
error->warning(FLERR,"Temperature compute {} for fix modify {} is not for group all",
id, id_temp);
// reset id_temp of pressure to new temperature ID
icompute = modify->find_compute(id_press);
if (icompute < 0)
error->all(FLERR,"Pressure ID for fix modify does not exist");
modify->compute[icompute]->reset_extra_compute_fix(id_temp);
pressure = modify->get_compute_by_id(id_press);
if (!pressure)
error->all(FLERR,"Pressure compute ID {} for fix modify {} does not exist", id_press, id);
pressure->reset_extra_compute_fix(id_temp);
return 2;
} else if (strcmp(arg[0],"press") == 0) {
if (narg < 2) error->all(FLERR,"Illegal fix_modify command");
if (narg < 2) utils::missing_cmd_args(FLERR, "fix_modify", error);
if (pflag) {
modify->delete_compute(id_press);
pflag = 0;
@ -779,12 +769,12 @@ int FixBoxRelax::modify_param(int narg, char **arg)
delete[] id_press;
id_press = utils::strdup(arg[1]);
int icompute = modify->find_compute(arg[1]);
if (icompute < 0) error->all(FLERR,"Could not find fix_modify pressure ID");
pressure = modify->compute[icompute];
pressure = modify->get_compute_by_id(id_press);
if (!pressure)
error->all(FLERR,"Could not find fix_modify {} compute pressure ID {}", id, id_press);
if (pressure->pressflag == 0)
error->all(FLERR,"Fix_modify pressure ID does not compute pressure");
error->all(FLERR,"Fix_modify {} pressure compute {} does not compute pressure", id, id_press);
return 2;
}
return 0;

43
src/fix_spring_chunk.cpp
View File

@ -38,7 +38,7 @@ FixSpringChunk::FixSpringChunk(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg),
idchunk(nullptr), idcom(nullptr), com0(nullptr), fcom(nullptr)
{
if (narg != 6) error->all(FLERR,"Illegal fix spring/chunk command");
if (narg != 6) utils::missing_cmd_args(FLERR, "fix spring/chunk", error);
restart_global = 1;
scalar_flag = 1;
@ -66,9 +66,8 @@ FixSpringChunk::~FixSpringChunk()
// decrement lock counter in compute chunk/atom, it if still exists
int icompute = modify->find_compute(idchunk);
if (icompute >= 0) {
cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
cchunk = dynamic_cast<ComputeChunkAtom *>(modify->get_compute_by_id(idchunk));
if (cchunk) {
cchunk->unlock(this);
cchunk->lockcount--;
}
@ -94,24 +93,19 @@ void FixSpringChunk::init()
{
// current indices for idchunk and idcom
int icompute = modify->find_compute(idchunk);
if (icompute < 0)
error->all(FLERR,"Chunk/atom compute does not exist for fix spring/chunk");
cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
if (strcmp(cchunk->style,"chunk/atom") != 0)
error->all(FLERR,"Fix spring/chunk does not use chunk/atom compute");
cchunk = dynamic_cast<ComputeChunkAtom *>(modify->get_compute_by_id(idchunk));
if (!cchunk)
error->all(FLERR,"Chunk/atom compute {} does not exist or is not chunk/atom style", idchunk);
icompute = modify->find_compute(idcom);
if (icompute < 0)
error->all(FLERR,"Com/chunk compute does not exist for fix spring/chunk");
ccom = dynamic_cast<ComputeCOMChunk *>( modify->compute[icompute]);
if (strcmp(ccom->style,"com/chunk") != 0)
error->all(FLERR,"Fix spring/chunk does not use com/chunk compute");
ccom = dynamic_cast<ComputeCOMChunk *>(modify->get_compute_by_id(idcom));
if (!ccom)
error->all(FLERR,"Com/chunk compute {} does not exist or is not com/chunk style", idcom);
// check that idchunk is consistent with ccom->idchunk
if (strcmp(idchunk,ccom->idchunk) != 0)
error->all(FLERR,"Fix spring chunk chunkID not same as comID chunkID");
if (ccom && (strcmp(idchunk,ccom->idchunk) != 0))
error->all(FLERR,"Fix spring/chunk chunk ID {} not the same as compute com/chunk chunk ID {}",
idchunk, ccom->idchunk);
if (utils::strmatch(update->integrate_style,"^respa")) {
ilevel_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels-1;
@ -268,21 +262,18 @@ void FixSpringChunk::restart(char *buf)
memory->destroy(com0);
memory->destroy(fcom);
int icompute = modify->find_compute(idchunk);
if (icompute < 0)
error->all(FLERR,"Chunk/atom compute does not exist for fix spring/chunk");
cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
if (strcmp(cchunk->style,"chunk/atom") != 0)
error->all(FLERR,"Fix spring/chunk does not use chunk/atom compute");
cchunk = dynamic_cast<ComputeChunkAtom *>(modify->get_compute_by_id(idchunk));
if (!cchunk)
error->all(FLERR,"Chunk/atom compute {} does not exist or is not chunk/atom style", idchunk);
nchunk = cchunk->setup_chunks();
cchunk->compute_ichunk();
memory->create(com0,nchunk,3,"spring/chunk:com0");
memory->create(fcom,nchunk,3,"spring/chunk:fcom");
printf("restart chunks:%d computed chunks: %d\n",n,nchunk);
if (n != nchunk) {
if (comm->me == 0)
error->warning(FLERR,"Number of chunks has changed. Cannot use restart");
error->warning(FLERR,"Number of chunks changed from {} to {}. Cannot use restart", n, nchunk);
memory->destroy(com0);
memory->destroy(fcom);
nchunk = 1;