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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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172
src/fix_box_relax.cpp
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@ -46,7 +46,7 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg), Fix(lmp, narg, arg),
id_temp(nullptr), id_press(nullptr), tflag(0), pflag(0) 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; scalar_flag = 1;
extscalar = 1; extscalar = 1;
@ -89,7 +89,7 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
while (iarg < narg) { while (iarg < narg) {
if (strcmp(arg[iarg],"iso") == 0) { 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; pcouple = XYZ;
p_target[0] = p_target[1] = p_target[2] = utils::numeric(FLERR,arg[iarg+1],false,lmp); 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; p_flag[0] = p_flag[1] = p_flag[2] = 1;
@ -99,7 +99,7 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
} }
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg],"aniso") == 0) { } 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; pcouple = NONE;
p_target[0] = p_target[1] = p_target[2] = utils::numeric(FLERR,arg[iarg+1],false,lmp); 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; p_flag[0] = p_flag[1] = p_flag[2] = 1;
@ -109,7 +109,7 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
} }
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg],"tri") == 0) { } 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; pcouple = NONE;
scalexy = scalexz = scaleyz = 0; scalexy = scalexz = scaleyz = 0;
p_target[0] = p_target[1] = p_target[2] = utils::numeric(FLERR,arg[iarg+1],false,lmp); 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; iarg += 2;
} else if (strcmp(arg[iarg],"x") == 0) { } 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_target[0] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
p_flag[0] = 1; p_flag[0] = 1;
deviatoric_flag = 1; deviatoric_flag = 1;
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg],"y") == 0) { } 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_target[1] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
p_flag[1] = 1; p_flag[1] = 1;
deviatoric_flag = 1; deviatoric_flag = 1;
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg],"z") == 0) { } 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_target[2] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
p_flag[2] = 1; p_flag[2] = 1;
deviatoric_flag = 1; deviatoric_flag = 1;
iarg += 2; iarg += 2;
if (dimension == 2) if (dimension == 2) error->all(FLERR,"Fix box/relax z not allowed for a 2d simulation");
error->all(FLERR,"Invalid fix box/relax command for a 2d simulation");
} else if (strcmp(arg[iarg],"yz") == 0) { } 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_target[3] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
p_flag[3] = 1; p_flag[3] = 1;
deviatoric_flag = 1; deviatoric_flag = 1;
scaleyz = 0; scaleyz = 0;
iarg += 2; iarg += 2;
if (dimension == 2) if (dimension == 2) error->all(FLERR,"Fix box/relax yz not allowed for a 2d simulation");
error->all(FLERR,"Invalid fix box/relax command for a 2d simulation");
} else if (strcmp(arg[iarg],"xz") == 0) { } 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_target[4] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
p_flag[4] = 1; p_flag[4] = 1;
deviatoric_flag = 1; deviatoric_flag = 1;
scalexz = 0; scalexz = 0;
iarg += 2; iarg += 2;
if (dimension == 2) if (dimension == 2) error->all(FLERR,"Fix box/relax xz not allowed for a 2d simulation");
error->all(FLERR,"Invalid fix box/relax command for a 2d simulation");
} else if (strcmp(arg[iarg],"xy") == 0) { } 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_target[5] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
p_flag[5] = 1; p_flag[5] = 1;
deviatoric_flag = 1; deviatoric_flag = 1;
@ -170,49 +167,50 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
iarg += 2; iarg += 2;
} else if (strcmp(arg[iarg],"couple") == 0) { } 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; 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],"xy") == 0) pcouple = XY;
else if (strcmp(arg[iarg+1],"yz") == 0) pcouple = YZ; 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],"xz") == 0) pcouple = XZ;
else if (strcmp(arg[iarg+1],"none") == 0) pcouple = NONE; 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; iarg += 2;
} else if (strcmp(arg[iarg],"dilate") == 0) { } 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; if (strcmp(arg[iarg+1],"all") == 0) allremap = 1;
else if (strcmp(arg[iarg+1],"partial") == 0) allremap = 0; 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; iarg += 2;
} else if (strcmp(arg[iarg],"vmax") == 0) { } 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); 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; iarg += 2;
} else if (strcmp(arg[iarg],"nreset") == 0) { } 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); 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; 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 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); scalexy = utils::logical(FLERR,arg[iarg+1],false,lmp);
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 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); scalexz = utils::logical(FLERR,arg[iarg+1],false,lmp);
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 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); scaleyz = utils::logical(FLERR,arg[iarg+1],false,lmp);
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 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[0] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
fixedpoint[1] = utils::numeric(FLERR,arg[iarg+2],false,lmp); fixedpoint[1] = utils::numeric(FLERR,arg[iarg+2],false,lmp);
fixedpoint[2] = utils::numeric(FLERR,arg[iarg+3],false,lmp); fixedpoint[2] = utils::numeric(FLERR,arg[iarg+3],false,lmp);
iarg += 4; 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; 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 // require periodicity in tensile dimension
if (p_flag[0] && domain->xperiodic == 0) 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) 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) 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 // require periodicity in 2nd dim of off-diagonal tilt component
if (p_flag[3] && domain->zperiodic == 0) if (p_flag[3] && domain->zperiodic == 0)
error->all(FLERR, error->all(FLERR, "Cannot use fix box/relax yz with non-periodic z dimension");
"Cannot use fix box/relax on a 2nd non-periodic dimension");
if (p_flag[4] && domain->zperiodic == 0) if (p_flag[4] && domain->zperiodic == 0)
error->all(FLERR, error->all(FLERR, "Cannot use fix box/relax xz with non-periodic z dimension");
"Cannot use fix box/relax on a 2nd non-periodic dimension");
if (p_flag[5] && domain->yperiodic == 0) if (p_flag[5] && domain->yperiodic == 0)
error->all(FLERR, error->all(FLERR, "Cannot use fix box/relax xz with non-periodic y dimension");
"Cannot use fix box/relax on a 2nd non-periodic dimension");
if (scaleyz == 1 && domain->zperiodic == 0) if (scaleyz == 1 && domain->zperiodic == 0)
error->all(FLERR,"Cannot use fix box/relax " error->all(FLERR,"Cannot use fix box/relax with yz tilt factor scaling "
"with tilt factor scaling on a 2nd non-periodic dimension"); "with non-periodic z dimension");
if (scalexz == 1 && domain->zperiodic == 0) if (scalexz == 1 && domain->zperiodic == 0)
error->all(FLERR,"Cannot use fix box/relax " error->all(FLERR,"Cannot use fix box/relax with xz tilt factor scaling "
"with tilt factor scaling on a 2nd non-periodic dimension"); "with non-periodic z dimension");
if (scalexy == 1 && domain->yperiodic == 0) if (scalexy == 1 && domain->yperiodic == 0)
error->all(FLERR,"Cannot use fix box/relax " error->all(FLERR,"Cannot use fix box/relax with xy tilt factor scaling "
"with tilt factor scaling on a 2nd non-periodic dimension"); "with non-periodic y dimension");
if (p_flag[3] && scaleyz == 1) if (p_flag[3] && scaleyz == 1)
error->all(FLERR,"Cannot use fix box/relax with " error->all(FLERR,"Cannot use fix box/relax with both yz relaxation "
"both relaxation and scaling on a tilt factor"); "and scaling on yz tilt factor");
if (p_flag[4] && scalexz == 1) if (p_flag[4] && scalexz == 1)
error->all(FLERR,"Cannot use fix box/relax with " error->all(FLERR,"Cannot use fix box/relax with both xy relaxation "
"both relaxation and scaling on a tilt factor"); "and scaling on xz tilt factor");
if (p_flag[5] && scalexy == 1) if (p_flag[5] && scalexy == 1)
error->all(FLERR,"Cannot use fix box/relax with " error->all(FLERR,"Cannot use fix box/relax with both xy relaxation "
"both relaxation and scaling on a tilt factor"); "and scaling on xy tilt factor");
if (!domain->triclinic && (p_flag[3] || p_flag[4] || p_flag[5])) if (!domain->triclinic && (p_flag[3] || p_flag[4] || p_flag[5]))
error->all(FLERR,"Can not specify Pxy/Pxz/Pyz in " error->all(FLERR,"Cannot specify Pxy/Pxz/Pyz in fix box/relax with non-triclinic box");
"fix box/relax with non-triclinic box");
if (pcouple == XYZ && dimension == 3 && if (pcouple == XYZ && dimension == 3 &&
(p_target[0] != p_target[1] || p_target[0] != p_target[2])) (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]) 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]) 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]) 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]) if (pcouple == XZ && p_target[0] != p_target[2])
error->all(FLERR,"Invalid fix box/relax pressure settings"); error->all(FLERR,"Fix box/relax pressure for x and z must be the same with couple xz");
if (vmax <= 0.0) error->all(FLERR,"Illegal fix box/relax command");
// pstyle = TRICLINIC if any off-diagonal term is controlled -> 6 dof // pstyle = TRICLINIC if any off-diagonal term is controlled -> 6 dof
// else pstyle = ISO if XYZ coupling or XY coupling in 2d -> 1 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 // and thus its KE/temperature contribution should use group all
id_temp = utils::strdup(std::string(id) + "_temp"); 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; tflag = 1;
// create a new compute pressure style (virial only) // 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 // pass id_temp as 4th arg to pressure constructor
id_press = utils::strdup(std::string(id) + "_press"); 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; pflag = 1;
dimension = domain->dimension; dimension = domain->dimension;
@ -337,14 +329,14 @@ FixBoxRelax::FixBoxRelax(LAMMPS *lmp, int narg, char **arg) :
FixBoxRelax::~FixBoxRelax() FixBoxRelax::~FixBoxRelax()
{ {
delete [] rfix; delete[] rfix;
// delete temperature and pressure if fix created them // delete temperature and pressure if fix created them
if (tflag) modify->delete_compute(id_temp); if (tflag) modify->delete_compute(id_temp);
if (pflag) modify->delete_compute(id_press); if (pflag) modify->delete_compute(id_press);
delete [] id_temp; delete[] id_temp;
delete [] id_press; delete[] id_press;
} }
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
@ -362,15 +354,13 @@ void FixBoxRelax::init()
{ {
// set temperature and pressure ptrs // set temperature and pressure ptrs
int icompute = modify->find_compute(id_temp); temperature = modify->get_compute_by_id(id_temp);
if (icompute < 0) if (!temperature)
error->all(FLERR,"Temperature ID for fix box/relax does not exist"); error->all(FLERR,"Temperature compute ID {} for fix box/relax does not exist", id_temp);
temperature = modify->compute[icompute];
icompute = modify->find_compute(id_press); pressure = modify->get_compute_by_id(id_press);
if (icompute < 0) if (!pressure)
error->all(FLERR,"Pressure ID for fix box/relax does not exist"); error->all(FLERR,"Pressure compute ID {} for fix box/relax does not exist", id_press);
pressure = modify->compute[icompute];
pv2e = 1.0 / force->nktv2p; pv2e = 1.0 / force->nktv2p;
@ -380,7 +370,7 @@ void FixBoxRelax::init()
// detect if any rigid fixes exist so rigid bodies move when box is remapped // detect if any rigid fixes exist so rigid bodies move when box is remapped
// rfix[] = indices to each fix rigid // rfix[] = indices to each fix rigid
delete [] rfix; delete[] rfix;
nrigid = 0; nrigid = 0;
rfix = nullptr; rfix = nullptr;
@ -742,49 +732,49 @@ void FixBoxRelax::couple()
int FixBoxRelax::modify_param(int narg, char **arg) int FixBoxRelax::modify_param(int narg, char **arg)
{ {
if (strcmp(arg[0],"temp") == 0) { 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) { if (tflag) {
modify->delete_compute(id_temp); modify->delete_compute(id_temp);
tflag = 0; tflag = 0;
} }
delete [] id_temp; delete[] id_temp;
id_temp = utils::strdup(arg[1]); id_temp = utils::strdup(arg[1]);
int icompute = modify->find_compute(arg[1]); temperature = modify->get_compute_by_id(id_temp);
if (icompute < 0) if (!temperature)
error->all(FLERR,"Could not find fix_modify temperature ID"); error->all(FLERR,"Could not find fix_modify {} temperature compute ID {}", id, id_temp);
temperature = modify->compute[icompute];
if (temperature->tempflag == 0) if (temperature->tempflag == 0)
error->all(FLERR, error->all(FLERR, "Fix_modify {} temperature compute {} does not compute temperature",
"Fix_modify temperature ID does not compute temperature"); id, id_temp);
if (temperature->igroup != 0 && comm->me == 0) 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 // reset id_temp of pressure to new temperature ID
icompute = modify->find_compute(id_press); pressure = modify->get_compute_by_id(id_press);
if (icompute < 0) if (!pressure)
error->all(FLERR,"Pressure ID for fix modify does not exist"); error->all(FLERR,"Pressure compute ID {} for fix modify {} does not exist", id_press, id);
modify->compute[icompute]->reset_extra_compute_fix(id_temp); pressure->reset_extra_compute_fix(id_temp);
return 2; return 2;
} else if (strcmp(arg[0],"press") == 0) { } 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) { if (pflag) {
modify->delete_compute(id_press); modify->delete_compute(id_press);
pflag = 0; pflag = 0;
} }
delete [] id_press; delete[] id_press;
id_press = utils::strdup(arg[1]); id_press = utils::strdup(arg[1]);
int icompute = modify->find_compute(arg[1]); pressure = modify->get_compute_by_id(id_press);
if (icompute < 0) error->all(FLERR,"Could not find fix_modify pressure ID"); if (!pressure)
pressure = modify->compute[icompute]; error->all(FLERR,"Could not find fix_modify {} compute pressure ID {}", id, id_press);
if (pressure->pressflag == 0) 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 2;
} }
return 0; return 0;

47
src/fix_spring_chunk.cpp
View File

@ -38,7 +38,7 @@ FixSpringChunk::FixSpringChunk(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg), Fix(lmp, narg, arg),
idchunk(nullptr), idcom(nullptr), com0(nullptr), fcom(nullptr) 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; restart_global = 1;
scalar_flag = 1; scalar_flag = 1;
@ -66,15 +66,14 @@ FixSpringChunk::~FixSpringChunk()
// decrement lock counter in compute chunk/atom, it if still exists // decrement lock counter in compute chunk/atom, it if still exists
int icompute = modify->find_compute(idchunk); cchunk = dynamic_cast<ComputeChunkAtom *>(modify->get_compute_by_id(idchunk));
if (icompute >= 0) { if (cchunk) {
cchunk = dynamic_cast<ComputeChunkAtom *>( modify->compute[icompute]);
cchunk->unlock(this); cchunk->unlock(this);
cchunk->lockcount--; cchunk->lockcount--;
} }
delete [] idchunk; delete[] idchunk;
delete [] idcom; delete[] idcom;
} }
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
@ -94,24 +93,19 @@ void FixSpringChunk::init()
{ {
// current indices for idchunk and idcom // current indices for idchunk and idcom
int icompute = modify->find_compute(idchunk); cchunk = dynamic_cast<ComputeChunkAtom *>(modify->get_compute_by_id(idchunk));
if (icompute < 0) if (!cchunk)
error->all(FLERR,"Chunk/atom compute does not exist for fix spring/chunk"); error->all(FLERR,"Chunk/atom compute {} does not exist or is not chunk/atom style", idchunk);
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");
icompute = modify->find_compute(idcom); ccom = dynamic_cast<ComputeCOMChunk *>(modify->get_compute_by_id(idcom));
if (icompute < 0) if (!ccom)
error->all(FLERR,"Com/chunk compute does not exist for fix spring/chunk"); error->all(FLERR,"Com/chunk compute {} does not exist or is not com/chunk style", idcom);
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");
// check that idchunk is consistent with ccom->idchunk // check that idchunk is consistent with ccom->idchunk
if (strcmp(idchunk,ccom->idchunk) != 0) if (ccom && (strcmp(idchunk,ccom->idchunk) != 0))
error->all(FLERR,"Fix spring chunk chunkID not same as comID chunkID"); 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")) { if (utils::strmatch(update->integrate_style,"^respa")) {
ilevel_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels-1; ilevel_respa = (dynamic_cast<Respa *>( update->integrate))->nlevels-1;
@ -268,21 +262,18 @@ void FixSpringChunk::restart(char *buf)
memory->destroy(com0); memory->destroy(com0);
memory->destroy(fcom); memory->destroy(fcom);
int icompute = modify->find_compute(idchunk); cchunk = dynamic_cast<ComputeChunkAtom *>(modify->get_compute_by_id(idchunk));
if (icompute < 0) if (!cchunk)
error->all(FLERR,"Chunk/atom compute does not exist for fix spring/chunk"); error->all(FLERR,"Chunk/atom compute {} does not exist or is not chunk/atom style", idchunk);
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");
nchunk = cchunk->setup_chunks(); nchunk = cchunk->setup_chunks();
cchunk->compute_ichunk(); cchunk->compute_ichunk();
memory->create(com0,nchunk,3,"spring/chunk:com0"); memory->create(com0,nchunk,3,"spring/chunk:com0");
memory->create(fcom,nchunk,3,"spring/chunk:fcom"); memory->create(fcom,nchunk,3,"spring/chunk:fcom");
printf("restart chunks:%d computed chunks: %d\n",n,nchunk);
if (n != nchunk) { if (n != nchunk) {
if (comm->me == 0) 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(com0);
memory->destroy(fcom); memory->destroy(fcom);
nchunk = 1; nchunk = 1;