Unverified Commit bc1b876a authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

make fix widom errors and test output consistent with the fix name capitalization

parent 612f1d7c

src/MC/fix_widom.cpp

+38 −38
Original line number Diff line number Diff line
@@ -62,10 +62,10 @@ FixWidom::FixWidom(LAMMPS *lmp, int narg, char **arg) : 
  local_gas_list(NULL), molcoords(NULL), molq(NULL), molimage(NULL),

  random_equal(NULL)

{

  if (narg < 8) error->all(FLERR,"Illegal fix Widom command");

  if (narg < 8) error->all(FLERR,"Illegal fix widom command");



  if (atom->molecular == 2)

    error->all(FLERR,"Fix Widom does not (yet) work with atom_style template");

    error->all(FLERR,"Fix widom does not (yet) work with atom_style template");



  dynamic_group_allow = 1;
@@ -86,11 +86,11 @@ FixWidom::FixWidom(LAMMPS *lmp, int narg, char **arg) : 
  seed = utils::inumeric(FLERR,arg[6],false,lmp);

  insertion_temperature = utils::numeric(FLERR,arg[7],false,lmp);



  if (nevery <= 0) error->all(FLERR,"Illegal fix Widom command");

  if (ninsertions < 0) error->all(FLERR,"Illegal fix Widom command");

  if (seed <= 0) error->all(FLERR,"Illegal fix Widom command");

  if (nevery <= 0) error->all(FLERR,"Illegal fix widom command");

  if (ninsertions < 0) error->all(FLERR,"Illegal fix widom command");

  if (seed <= 0) error->all(FLERR,"Illegal fix widom command");

  if (insertion_temperature < 0.0)

    error->all(FLERR,"Illegal fix Widom command");

    error->all(FLERR,"Illegal fix widom command");



  // read options from end of input line
@@ -106,9 +106,9 @@ FixWidom::FixWidom(LAMMPS *lmp, int narg, char **arg) : 
    region_zlo = region_zhi = 0.0;

  if (regionflag) {

    if (domain->regions[iregion]->bboxflag == 0)

      error->all(FLERR,"Fix Widom region does not support a bounding box");

      error->all(FLERR,"Fix widom region does not support a bounding box");

    if (domain->regions[iregion]->dynamic_check())

      error->all(FLERR,"Fix Widom region cannot be dynamic");

      error->all(FLERR,"Fix widom region cannot be dynamic");



    region_xlo = domain->regions[iregion]->extent_xlo;

    region_xhi = domain->regions[iregion]->extent_xhi;
@@ -120,7 +120,7 @@ FixWidom::FixWidom(LAMMPS *lmp, int narg, char **arg) : 
    if (region_xlo < domain->boxlo[0] || region_xhi > domain->boxhi[0] ||

        region_ylo < domain->boxlo[1] || region_yhi > domain->boxhi[1] ||

        region_zlo < domain->boxlo[2] || region_zhi > domain->boxhi[2])

      error->all(FLERR,"Fix Widom region extends outside simulation box");

      error->all(FLERR,"Fix widom region extends outside simulation box");



    // estimate region volume using MC trials
@@ -146,22 +146,22 @@ FixWidom::FixWidom(LAMMPS *lmp, int narg, char **arg) : 


  if (exchmode == EXCHMOL) {

    if (onemols[imol]->xflag == 0)

      error->all(FLERR,"Fix Widom molecule must have coordinates");

      error->all(FLERR,"Fix widom molecule must have coordinates");

    if (onemols[imol]->typeflag == 0)

      error->all(FLERR,"Fix Widom molecule must have atom types");

      error->all(FLERR,"Fix widom molecule must have atom types");

    if (nwidom_type != 0)

      error->all(FLERR,"Atom type must be zero in fix Widom mol command");

      error->all(FLERR,"Atom type must be zero in fix widom mol command");

    if (onemols[imol]->qflag == 1 && atom->q == NULL)

      error->all(FLERR,"Fix Widom molecule has charges, but atom style does not");

      error->all(FLERR,"Fix widom molecule has charges, but atom style does not");



    if (atom->molecular == 2 && onemols != atom->avec->onemols)

      error->all(FLERR,"Fix Widom molecule template ID must be same "

      error->all(FLERR,"Fix widom molecule template ID must be same "

                 "as atom_style template ID");

    onemols[imol]->check_attributes(0);

  }



  if (charge_flag && atom->q == NULL)

    error->all(FLERR,"Fix Widom atom has charge, but atom style does not");

    error->all(FLERR,"Fix widom atom has charge, but atom style does not");



  // setup of array of coordinates for molecule insertion
@@ -186,7 +186,7 @@ FixWidom::FixWidom(LAMMPS *lmp, int narg, char **arg) : 


void FixWidom::options(int narg, char **arg)

{

  if (narg < 0) error->all(FLERR,"Illegal fix Widom command");

  if (narg < 0) error->all(FLERR,"Illegal fix widom command");



  // defaults
@@ -208,29 +208,29 @@ void FixWidom::options(int narg, char **arg) 
  int iarg = 0;

  while (iarg < narg) {

  if (strcmp(arg[iarg],"mol") == 0) {

      if (iarg+2 > narg) error->all(FLERR,"Illegal fix Widom command");

      if (iarg+2 > narg) error->all(FLERR,"Illegal fix widom command");

      imol = atom->find_molecule(arg[iarg+1]);

      if (imol == -1)

        error->all(FLERR,"Molecule template ID for fix Widom does not exist");

        error->all(FLERR,"Molecule template ID for fix widom does not exist");

      if (atom->molecules[imol]->nset > 1 && comm->me == 0)

        error->warning(FLERR,"Molecule template for "

                       "fix Widom has multiple molecules");

                       "fix widom has multiple molecules");

      exchmode = EXCHMOL;

      onemols = atom->molecules;

      nmol = onemols[imol]->nset;

      iarg += 2;

    } else if (strcmp(arg[iarg],"region") == 0) {

      if (iarg+2 > narg) error->all(FLERR,"Illegal fix Widom command");

      if (iarg+2 > narg) error->all(FLERR,"Illegal fix widom command");

      iregion = domain->find_region(arg[iarg+1]);

      if (iregion == -1)

        error->all(FLERR,"Region ID for fix Widom does not exist");

        error->all(FLERR,"Region ID for fix widom does not exist");

      int n = strlen(arg[iarg+1]) + 1;

      idregion = new char[n];

      strcpy(idregion,arg[iarg+1]);

      regionflag = 1;

      iarg += 2;

    } else if (strcmp(arg[iarg],"charge") == 0) {

      if (iarg+2 > narg) error->all(FLERR,"Illegal fix Widom command");

      if (iarg+2 > narg) error->all(FLERR,"Illegal fix widom command");

      charge = utils::numeric(FLERR,arg[iarg+1],false,lmp);

      charge_flag = true;

      iarg += 2;
@@ -238,10 +238,10 @@ void FixWidom::options(int narg, char **arg) 
      full_flag = true;

      iarg += 1;

    } else if (strcmp(arg[iarg],"intra_energy") == 0) {

      if (iarg+2 > narg) error->all(FLERR,"Illegal fix Widom command");

      if (iarg+2 > narg) error->all(FLERR,"Illegal fix widom command");

      energy_intra = utils::numeric(FLERR,arg[iarg+1],false,lmp);

      iarg += 2;

    } else error->all(FLERR,"Illegal fix Widom command");

    } else error->all(FLERR,"Illegal fix widom command");

  }

}
@@ -291,7 +291,7 @@ void FixWidom::init() 
        ) {

      full_flag = true;

      if (comm->me == 0)

        error->warning(FLERR,"Fix Widom using full_energy option");

        error->warning(FLERR,"Fix widom using full_energy option");

    }

  }
@@ -299,7 +299,7 @@ void FixWidom::init() 


  if (exchmode == EXCHATOM) {

    if (nwidom_type <= 0 || nwidom_type > atom->ntypes)

      error->all(FLERR,"Invalid atom type in fix Widom command");

      error->all(FLERR,"Invalid atom type in fix widom command");

  }



  // if molecules are exchanged or moved, check for unset mol IDs
@@ -314,17 +314,17 @@ void FixWidom::init() 
    MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,world);

    if (flagall && comm->me == 0)

      error->all(FLERR,

       "All mol IDs should be set for fix Widom group atoms");

       "All mol IDs should be set for fix widom group atoms");

  }



  if (exchmode == EXCHMOL)

    if (atom->molecule_flag == 0 || !atom->tag_enable || !atom->map_style)

      error->all(FLERR,

       "Fix Widom molecule command requires that "

       "Fix widom molecule command requires that "

       "atoms have molecule attributes");



  if (domain->dimension == 2)

    error->all(FLERR,"Cannot use fix Widom in a 2d simulation");

    error->all(FLERR,"Cannot use fix widom in a 2d simulation");



  // create a new group for interaction exclusions

  // used for attempted atom or molecule deletions
@@ -387,7 +387,7 @@ void FixWidom::init() 
  } else gas_mass = atom->mass[nwidom_type];



  if (gas_mass <= 0.0)

    error->all(FLERR,"Illegal fix Widom gas mass <= 0");

    error->all(FLERR,"Illegal fix widom gas mass <= 0");



  // check that no deletable atoms are in atom->firstgroup

  // deleting such an atom would not leave firstgroup atoms first
@@ -404,7 +404,7 @@ void FixWidom::init() 
    MPI_Allreduce(&flag,&flagall,1,MPI_INT,MPI_SUM,world);



    if (flagall)

      error->all(FLERR,"Cannot do Widom on atoms in atom_modify first group");

      error->all(FLERR,"Cannot use fix widom on atoms in atom_modify first group");

  }



  // compute beta
@@ -417,7 +417,7 @@ void FixWidom::init() 
  // full_flag on molecules on more than one processor.

  // Print error if this is the current mode

  if (full_flag && (exchmode == EXCHMOL) && comm->nprocs > 1)

    error->all(FLERR,"fix Widom does currently not support full_energy option with molecules on more than 1 MPI process.");

    error->all(FLERR,"fix widom does currently not support full_energy option with molecules on more than 1 MPI process.");



}
@@ -535,7 +535,7 @@ void FixWidom::attempt_atomic_insertion() 
    if (triclinic == 0) {

      domain->remap(coord);

      if (!domain->inside(coord))

        error->one(FLERR,"Fix Widom put atom outside box");

        error->one(FLERR,"Fix widom put atom outside box");

      if (coord[0] >= sublo[0] && coord[0] < subhi[0] &&

    coord[1] >= sublo[1] && coord[1] < subhi[1] &&

    coord[2] >= sublo[2] && coord[2] < subhi[2]) proc_flag = 1;
@@ -648,7 +648,7 @@ void FixWidom::attempt_molecule_insertion() 
      xtmp[2] = molcoords[i][2];

      domain->remap(xtmp);

      if (!domain->inside(xtmp))

        error->one(FLERR,"Fix Widom put atom outside box");

        error->one(FLERR,"Fix widom put atom outside box");



      procflag[i] = false;

      if (triclinic == 0) {
@@ -737,7 +737,7 @@ void FixWidom::attempt_atomic_insertion_full() 
    if (triclinic == 0) {

      domain->remap(coord);

      if (!domain->inside(coord))

        error->one(FLERR,"Fix Widom put atom outside box");

        error->one(FLERR,"Fix widom put atom outside box");

      if (coord[0] >= sublo[0] && coord[0] < subhi[0] &&

    coord[1] >= sublo[1] && coord[1] < subhi[1] &&

    coord[2] >= sublo[2] && coord[2] < subhi[2]) proc_flag = 1;
@@ -803,7 +803,7 @@ void FixWidom::attempt_molecule_insertion_full() 
  MPI_Allreduce(&maxmol,&maxmol_all,1,MPI_LMP_TAGINT,MPI_MAX,world);

  maxmol_all++;

  if (maxmol_all >= MAXTAGINT)

    error->all(FLERR,"Fix Widom ran out of available molecule IDs");

    error->all(FLERR,"Fix widom ran out of available molecule IDs");

  int insertion_molecule = maxmol_all;



  tagint maxtag = 0;
@@ -883,7 +883,7 @@ void FixWidom::attempt_molecule_insertion_full() 
      imageint imagetmp = imagezero;

      domain->remap(xtmp,imagetmp);

      if (!domain->inside(xtmp))

        error->one(FLERR,"Fix Widom put atom outside box");

        error->one(FLERR,"Fix widom put atom outside box");



      int proc_flag = 0;

      if (triclinic == 0) {
@@ -904,7 +904,7 @@ void FixWidom::attempt_molecule_insertion_full() 
        atom->image[m] = imagetmp;

        atom->molecule[m] = insertion_molecule;

        if (maxtag_all+i+1 >= MAXTAGINT)

    error->all(FLERR,"Fix Widom ran out of available atom IDs");

    error->all(FLERR,"Fix widom ran out of available atom IDs");

        atom->tag[m] = maxtag_all + i + 1;

        atom->v[m][0] = 0;

        atom->v[m][1] = 0;

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