Unverified Commit aab4bc8a authored by Axel Kohlmeyer's avatar Axel Kohlmeyer
Browse files

update fix restrain to use {fmt} and be 64-bit atom id compatible

parent 9297211b

src/fix_restrain.cpp

+57 −93
Original line number Diff line number Diff line
@@ -29,6 +29,7 @@ 
#include "math_const.h"

#include "memory.h"

#include "error.h"

#include "fmt/format.h"



using namespace LAMMPS_NS;

using namespace FixConst;
@@ -82,8 +83,8 @@ FixRestrain::FixRestrain(LAMMPS *lmp, int narg, char **arg) : 
    if (strcmp(arg[iarg],"bond") == 0) {

      if (iarg+6 > narg) error->all(FLERR,"Illegal fix restrain command");

      rstyle[nrestrain] = BOND;

      ids[nrestrain][0] = force->inumeric(FLERR,arg[iarg+1]);

      ids[nrestrain][1] = force->inumeric(FLERR,arg[iarg+2]);

      ids[nrestrain][0] = force->tnumeric(FLERR,arg[iarg+1]);

      ids[nrestrain][1] = force->tnumeric(FLERR,arg[iarg+2]);

      kstart[nrestrain] = force->numeric(FLERR,arg[iarg+3]);

      kstop[nrestrain] = force->numeric(FLERR,arg[iarg+4]);

      deqstart[nrestrain] = force->numeric(FLERR,arg[iarg+5]);
@@ -97,8 +98,8 @@ FixRestrain::FixRestrain(LAMMPS *lmp, int narg, char **arg) : 
    } else if (strcmp(arg[iarg],"lbound") == 0) {

      if (iarg+6 > narg) error->all(FLERR,"Illegal fix restrain command");

      rstyle[nrestrain] = LBOUND;

      ids[nrestrain][0] = force->inumeric(FLERR,arg[iarg+1]);

      ids[nrestrain][1] = force->inumeric(FLERR,arg[iarg+2]);

      ids[nrestrain][0] = force->tnumeric(FLERR,arg[iarg+1]);

      ids[nrestrain][1] = force->tnumeric(FLERR,arg[iarg+2]);

      kstart[nrestrain] = force->numeric(FLERR,arg[iarg+3]);

      kstop[nrestrain] = force->numeric(FLERR,arg[iarg+4]);

      deqstart[nrestrain] = force->numeric(FLERR,arg[iarg+5]);
@@ -112,9 +113,9 @@ FixRestrain::FixRestrain(LAMMPS *lmp, int narg, char **arg) : 
    } else if (strcmp(arg[iarg],"angle") == 0) {

      if (iarg+7 > narg) error->all(FLERR,"Illegal fix restrain command");

      rstyle[nrestrain] = ANGLE;

      ids[nrestrain][0] = force->inumeric(FLERR,arg[iarg+1]);

      ids[nrestrain][1] = force->inumeric(FLERR,arg[iarg+2]);

      ids[nrestrain][2] = force->inumeric(FLERR,arg[iarg+3]);

      ids[nrestrain][0] = force->tnumeric(FLERR,arg[iarg+1]);

      ids[nrestrain][1] = force->tnumeric(FLERR,arg[iarg+2]);

      ids[nrestrain][2] = force->tnumeric(FLERR,arg[iarg+3]);

      kstart[nrestrain] = force->numeric(FLERR,arg[iarg+4]);

      kstop[nrestrain] = force->numeric(FLERR,arg[iarg+5]);

      target[nrestrain] = force->numeric(FLERR,arg[iarg+6]);
@@ -124,10 +125,10 @@ FixRestrain::FixRestrain(LAMMPS *lmp, int narg, char **arg) : 
      if (iarg+8 > narg) error->all(FLERR,"Illegal fix restrain command");

      rstyle[nrestrain] = DIHEDRAL;

      mult[nrestrain]   = 1;

      ids[nrestrain][0] = force->inumeric(FLERR,arg[iarg+1]);

      ids[nrestrain][1] = force->inumeric(FLERR,arg[iarg+2]);

      ids[nrestrain][2] = force->inumeric(FLERR,arg[iarg+3]);

      ids[nrestrain][3] = force->inumeric(FLERR,arg[iarg+4]);

      ids[nrestrain][0] = force->tnumeric(FLERR,arg[iarg+1]);

      ids[nrestrain][1] = force->tnumeric(FLERR,arg[iarg+2]);

      ids[nrestrain][2] = force->tnumeric(FLERR,arg[iarg+3]);

      ids[nrestrain][3] = force->tnumeric(FLERR,arg[iarg+4]);

      kstart[nrestrain] = force->numeric(FLERR,arg[iarg+5]);

      kstop[nrestrain] = force->numeric(FLERR,arg[iarg+6]);

      target[nrestrain] = force->numeric(FLERR,arg[iarg+7]);
@@ -271,24 +272,16 @@ void FixRestrain::restrain_bond(int m) 


  if (newton_bond) {

    if (i2 == -1 || i2 >= nlocal) return;

    if (i1 == -1) {

      char str[128];

      sprintf(str,

              "Restrain atoms %d %d missing on proc %d at step " BIGINT_FORMAT,

              ids[m][0],ids[m][1],

              comm->me,update->ntimestep);

      error->one(FLERR,str);

    }

    if (i1 == -1)

      error->one(FLERR,fmt::format("Restrain atoms {} {} missing on "

                                   "proc {} at step {}", ids[m][0],ids[m][1],

                                   comm->me,update->ntimestep));

  } else {

    if ((i1 == -1 || i1 >= nlocal) && (i2 == -1 || i2 >= nlocal)) return;

    if (i1 == -1 || i2 == -1)  {

      char str[128];

      sprintf(str,

              "Restrain atoms %d %d missing on proc %d at step " BIGINT_FORMAT,

              ids[m][0],ids[m][1],

              comm->me,update->ntimestep);

      error->one(FLERR,str);

    }

    if (i1 == -1 || i2 == -1)

      error->one(FLERR,fmt::format("Restrain atoms {} {} missing on "

                                   "proc {} at step {}", ids[m][0],ids[m][1],

                                   comm->me,update->ntimestep));

  }



  delx = x[i1][0] - x[i2][0];
@@ -352,24 +345,16 @@ void FixRestrain::restrain_lbound(int m) 


  if (newton_bond) {

    if (i2 == -1 || i2 >= nlocal) return;

    if (i1 == -1) {

      char str[128];

      sprintf(str,

              "Restrain atoms %d %d missing on proc %d at step " BIGINT_FORMAT,

              ids[m][0],ids[m][1],

              comm->me,update->ntimestep);

      error->one(FLERR,str);

    }

    if (i1 == -1)

      error->one(FLERR,fmt::format("Restrain atoms {} {} missing on "

                                   "proc {} at step {}",ids[m][0],ids[m][1],

                                   comm->me,update->ntimestep));

  } else {

    if ((i1 == -1 || i1 >= nlocal) && (i2 == -1 || i2 >= nlocal)) return;

    if (i1 == -1 || i2 == -1)  {

      char str[128];

      sprintf(str,

              "Restrain atoms %d %d missing on proc %d at step " BIGINT_FORMAT,

              ids[m][0],ids[m][1],

              comm->me,update->ntimestep);

      error->one(FLERR,str);

    }

    if (i1 == -1 || i2 == -1)

      error->one(FLERR,fmt::format("Restrain atoms {} {} missing on "

                                   "proc {} at step {}",ids[m][0],ids[m][1],

                                   comm->me,update->ntimestep));

  }



  delx = x[i1][0] - x[i2][0];
@@ -442,27 +427,17 @@ void FixRestrain::restrain_angle(int m) 


  if (newton_bond) {

    if (i2 == -1 || i2 >= nlocal) return;

    if (i1 == -1 || i3 == -1) {

      char str[128];

      sprintf(str,

              "Restrain atoms %d %d %d missing on proc %d at step "

              BIGINT_FORMAT,

              ids[m][0],ids[m][1],ids[m][2],

              comm->me,update->ntimestep);

      error->one(FLERR,str);

    }

    if (i1 == -1 || i3 == -1)

      error->one(FLERR,fmt::format("Restrain atoms {} {} {} missing on "

                                   "proc {} at step {}",ids[m][0],ids[m][1],

                                   ids[m][2],comm->me,update->ntimestep));

  } else {

    if ((i1 == -1 || i1 >= nlocal) && (i2 == -1 || i2 >= nlocal) &&

        (i3 == -1 || i3 >= nlocal)) return;

    if (i1 == -1 || i2 == -1 || i3 == -1) {

      char str[128];

      sprintf(str,

              "Restrain atoms %d %d %d missing on proc %d at step "

              BIGINT_FORMAT,

              ids[m][0],ids[m][1],ids[m][2],

              comm->me,update->ntimestep);

      error->one(FLERR,str);

    }

    if (i1 == -1 || i2 == -1 || i3 == -1)

      error->one(FLERR,fmt::format("Restrain atoms {} {} {} missing on "

                                   "proc {} at step {}",ids[m][0],ids[m][1],

                                   ids[m][2],comm->me,update->ntimestep));

  }



  // 1st bond
@@ -572,27 +547,19 @@ void FixRestrain::restrain_dihedral(int m) 


  if (newton_bond) {

    if (i2 == -1 || i2 >= nlocal) return;

    if (i1 == -1 || i3 == -1 || i4 == -1) {

      char str[128];

      sprintf(str,

              "Restrain atoms %d %d %d %d missing on proc %d at step "

              BIGINT_FORMAT,

              ids[m][0],ids[m][1],ids[m][2],ids[m][3],

              comm->me,update->ntimestep);

      error->one(FLERR,str);

    }

    if (i1 == -1 || i3 == -1 || i4 == -1)

      error->one(FLERR,fmt::format("Restrain atoms {} {} {} {} missing on "

                                   "proc {} at step {}",ids[m][0],ids[m][1],

                                   ids[m][2],ids[m][3],comm->me,

                                   update->ntimestep));

  } else {

    if ((i1 == -1 || i1 >= nlocal) && (i2 == -1 || i2 >= nlocal) &&

        (i3 == -1 || i3 >= nlocal) && (i4 == -1 || i3 >= nlocal)) return;

    if (i1 == -1 || i2 == -1 || i3 == -1 || i4 == -1) {

      char str[128];

      sprintf(str,

              "Restrain atoms %d %d %d %d missing on proc %d at step "

              BIGINT_FORMAT,

              ids[m][0],ids[m][1],ids[m][2],ids[m][3],

              comm->me,update->ntimestep);

      error->one(FLERR,str);

    }

    if (i1 == -1 || i2 == -1 || i3 == -1 || i4 == -1)

      error->one(FLERR,fmt::format("Restrain atoms {} {} {} {} missing on "

                                   "proc {} at step {}",ids[m][0],ids[m][1],

                                   ids[m][2],ids[m][3],comm->me,

                                   update->ntimestep));

  }



  // 1st bond
@@ -648,21 +615,18 @@ void FixRestrain::restrain_dihedral(int m) 
    int me;

    MPI_Comm_rank(world,&me);

    if (screen) {

      char str[128];

      sprintf(str,"Restrain problem: %d " BIGINT_FORMAT " "

              TAGINT_FORMAT " " TAGINT_FORMAT " "

              TAGINT_FORMAT " " TAGINT_FORMAT,

              me,update->ntimestep,

              atom->tag[i1],atom->tag[i2],atom->tag[i3],atom->tag[i4]);

      std::string str = fmt::format("Restrain problem: {} {} {} {} {} {}",

                                    me,update->ntimestep,atom->tag[i1],

                                    atom->tag[i2],atom->tag[i3],atom->tag[i4]);

      error->warning(FLERR,str);

      fprintf(screen,"  1st atom: %d %g %g %g\n",

              me,x[i1][0],x[i1][1],x[i1][2]);

      fprintf(screen,"  2nd atom: %d %g %g %g\n",

              me,x[i2][0],x[i2][1],x[i2][2]);

      fprintf(screen,"  3rd atom: %d %g %g %g\n",

              me,x[i3][0],x[i3][1],x[i3][2]);

      fprintf(screen,"  4th atom: %d %g %g %g\n",

              me,x[i4][0],x[i4][1],x[i4][2]);

      fmt::print(screen,"  1st atom: {} {} {} {}\n"

                 "  2nd atom: {} {} {} {}\n"

                 "  3rd atom: {} {} {} {}\n"

                 "  4th atom: {} {} {} {}\n",

                  comm->me,x[i1][0],x[i1][1],x[i1][2],

                  comm->me,x[i2][0],x[i2][1],x[i2][2],

                  comm->me,x[i3][0],x[i3][1],x[i3][2],

                  comm->me,x[i4][0],x[i4][1],x[i4][2]);

    }

  }

src/fix_restrain.h

+1 −1
Original line number Diff line number Diff line
@@ -43,7 +43,7 @@ class FixRestrain : public Fix { 
  int nrestrain,maxrestrain;

  int *rstyle;

  int *mult;

  int **ids;

  tagint **ids;

  double *kstart,*kstop,*deqstart,*deqstop,*target;

  double *cos_target,*sin_target;

  double energy,energy_all;

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