forked from lijiext/lammps
Update fix_bocs.cpp
This commit is contained in:
Michael DeLyser
GitHub
parent
072a063afc
commit
fc0110a2e0
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@ -154,18 +154,6 @@ FixBocs::FixBocs(LAMMPS *lmp, int narg, char **arg) :
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"Target temperature for fix bocs cannot be 0.0");
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iarg += 4;
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} else if (strcmp(arg[iarg],"iso") == 0) {
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/* if (iarg+4 > narg) error->all(FLERR,"Illegal fix bocs command");
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pcouple = XYZ;
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p_start[0] = p_start[1] = p_start[2] = force->numeric(FLERR,arg[iarg+1]);
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p_stop[0] = p_stop[1] = p_stop[2] = force->numeric(FLERR,arg[iarg+2]);
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p_period[0] = p_period[1] = p_period[2] =
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force->numeric(FLERR,arg[iarg+3]);
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p_flag[0] = p_flag[1] = p_flag[2] = 1;
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if (dimension == 2) {
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p_start[2] = p_stop[2] = p_period[2] = 0.0;
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p_flag[2] = 0;
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}
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iarg += 4;*/
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error->all(FLERR,"Illegal fix bocs command. Pressure fix must be "
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"cgiso . Use regular fix npt/nph for iso"); // MRD NJD
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} else if (strcmp(arg[iarg],"cgiso") == 0) { // MRD NJD the whole else if
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@ -235,132 +223,7 @@ FixBocs::FixBocs(LAMMPS *lmp, int narg, char **arg) :
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"basis types: analytic linear_spline cubic_spline",arg[iarg]);
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error->all(FLERR,errmsg);
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} // END NJD MRD
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} /*else if (strcmp(arg[iarg],"aniso") == 0) {
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if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
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pcouple = NONE;
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p_start[0] = p_start[1] = p_start[2] = force->numeric(FLERR,arg[iarg+1]);
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p_stop[0] = p_stop[1] = p_stop[2] = force->numeric(FLERR,arg[iarg+2]);
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p_period[0] = p_period[1] = p_period[2] =
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force->numeric(FLERR,arg[iarg+3]);
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p_flag[0] = p_flag[1] = p_flag[2] = 1;
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if (dimension == 2) {
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p_start[2] = p_stop[2] = p_period[2] = 0.0;
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p_flag[2] = 0;
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}
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iarg += 4;
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} else if (strcmp(arg[iarg],"tri") == 0) {
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if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
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pcouple = NONE;
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scalexy = scalexz = scaleyz = 0;
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p_start[0] = p_start[1] = p_start[2] = force->numeric(FLERR,arg[iarg+1]);
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p_stop[0] = p_stop[1] = p_stop[2] = force->numeric(FLERR,arg[iarg+2]);
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p_period[0] = p_period[1] = p_period[2] =
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force->numeric(FLERR,arg[iarg+3]);
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p_flag[0] = p_flag[1] = p_flag[2] = 1;
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p_start[3] = p_start[4] = p_start[5] = 0.0;
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p_stop[3] = p_stop[4] = p_stop[5] = 0.0;
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p_period[3] = p_period[4] = p_period[5] =
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force->numeric(FLERR,arg[iarg+3]);
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p_flag[3] = p_flag[4] = p_flag[5] = 1;
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if (dimension == 2) {
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p_start[2] = p_stop[2] = p_period[2] = 0.0;
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p_flag[2] = 0;
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p_start[3] = p_stop[3] = p_period[3] = 0.0;
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p_flag[3] = 0;
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p_start[4] = p_stop[4] = p_period[4] = 0.0;
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p_flag[4] = 0;
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}
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iarg += 4;
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} else if (strcmp(arg[iarg],"x") == 0) {
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if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
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p_start[0] = force->numeric(FLERR,arg[iarg+1]);
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p_stop[0] = force->numeric(FLERR,arg[iarg+2]);
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p_period[0] = force->numeric(FLERR,arg[iarg+3]);
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p_flag[0] = 1;
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deviatoric_flag = 1;
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iarg += 4;
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} else if (strcmp(arg[iarg],"y") == 0) {
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if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
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p_start[1] = force->numeric(FLERR,arg[iarg+1]);
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p_stop[1] = force->numeric(FLERR,arg[iarg+2]);
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p_period[1] = force->numeric(FLERR,arg[iarg+3]);
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p_flag[1] = 1;
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deviatoric_flag = 1;
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iarg += 4;
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} else if (strcmp(arg[iarg],"z") == 0) {
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if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
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p_start[2] = force->numeric(FLERR,arg[iarg+1]);
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p_stop[2] = force->numeric(FLERR,arg[iarg+2]);
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p_period[2] = force->numeric(FLERR,arg[iarg+3]);
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p_flag[2] = 1;
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deviatoric_flag = 1;
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iarg += 4;
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if (dimension == 2)
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error->all(FLERR,"Invalid fix nvt/npt/nph command for a 2d simulation");
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} else if (strcmp(arg[iarg],"yz") == 0) {
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if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
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p_start[3] = force->numeric(FLERR,arg[iarg+1]);
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p_stop[3] = force->numeric(FLERR,arg[iarg+2]);
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p_period[3] = force->numeric(FLERR,arg[iarg+3]);
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p_flag[3] = 1;
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deviatoric_flag = 1;
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scaleyz = 0;
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iarg += 4;
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if (dimension == 2)
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error->all(FLERR,"Invalid fix nvt/npt/nph command for a 2d simulation");
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} else if (strcmp(arg[iarg],"xz") == 0) {
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if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
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p_start[4] = force->numeric(FLERR,arg[iarg+1]);
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p_stop[4] = force->numeric(FLERR,arg[iarg+2]);
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p_period[4] = force->numeric(FLERR,arg[iarg+3]);
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p_flag[4] = 1;
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deviatoric_flag = 1;
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scalexz = 0;
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iarg += 4;
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if (dimension == 2)
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error->all(FLERR,"Invalid fix nvt/npt/nph command for a 2d simulation");
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} else if (strcmp(arg[iarg],"xy") == 0) {
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if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
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p_start[5] = force->numeric(FLERR,arg[iarg+1]);
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p_stop[5] = force->numeric(FLERR,arg[iarg+2]);
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p_period[5] = force->numeric(FLERR,arg[iarg+3]);
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p_flag[5] = 1;
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deviatoric_flag = 1;
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scalexy = 0;
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iarg += 4;
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} else if (strcmp(arg[iarg],"couple") == 0) {
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if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
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if (strcmp(arg[iarg+1],"xyz") == 0) pcouple = XYZ;
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else if (strcmp(arg[iarg+1],"xy") == 0) pcouple = XY;
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else if (strcmp(arg[iarg+1],"yz") == 0) pcouple = YZ;
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else if (strcmp(arg[iarg+1],"xz") == 0) pcouple = XZ;
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else if (strcmp(arg[iarg+1],"none") == 0) pcouple = NONE;
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else error->all(FLERR,"Illegal fix nvt/npt/nph command");
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iarg += 2;
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} else if (strcmp(arg[iarg],"drag") == 0) {
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if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
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drag = force->numeric(FLERR,arg[iarg+1]);
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if (drag < 0.0) error->all(FLERR,"Illegal fix nvt/npt/nph command");
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iarg += 2;
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} else if (strcmp(arg[iarg],"dilate") == 0) {
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if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
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if (strcmp(arg[iarg+1],"all") == 0) allremap = 1;
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else {
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allremap = 0;
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delete [] id_dilate;
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int n = strlen(arg[iarg+1]) + 1;
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id_dilate = new char[n];
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strcpy(id_dilate,arg[iarg+1]);
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int idilate = group->find(id_dilate);
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if (idilate == -1)
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error->all(FLERR,"Fix nvt/npt/nph dilate group ID does not exist");
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}
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iarg += 2;
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}*/ else if (strcmp(arg[iarg],"tchain") == 0) {
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} else if (strcmp(arg[iarg],"tchain") == 0) {
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if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
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mtchain = force->inumeric(FLERR,arg[iarg+1]);
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// used by FixNVTSllod to preserve non-default value
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@ -388,56 +251,7 @@ FixBocs::FixBocs(LAMMPS *lmp, int narg, char **arg) :
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nc_pchain = force->inumeric(FLERR,arg[iarg+1]);
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if (nc_pchain < 0) error->all(FLERR,"Illegal fix nvt/npt/nph command");
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iarg += 2;
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} /*else if (strcmp(arg[iarg],"nreset") == 0) {
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if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
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nreset_h0 = force->inumeric(FLERR,arg[iarg+1]);
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if (nreset_h0 < 0) error->all(FLERR,"Illegal fix nvt/npt/nph command");
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iarg += 2;
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} else if (strcmp(arg[iarg],"scalexy") == 0) {
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if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
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if (strcmp(arg[iarg+1],"yes") == 0) scalexy = 1;
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else if (strcmp(arg[iarg+1],"no") == 0) scalexy = 0;
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else error->all(FLERR,"Illegal fix nvt/npt/nph command");
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iarg += 2;
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} else if (strcmp(arg[iarg],"scalexz") == 0) {
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if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
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if (strcmp(arg[iarg+1],"yes") == 0) scalexz = 1;
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else if (strcmp(arg[iarg+1],"no") == 0) scalexz = 0;
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else error->all(FLERR,"Illegal fix nvt/npt/nph command");
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iarg += 2;
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} else if (strcmp(arg[iarg],"scaleyz") == 0) {
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if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
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if (strcmp(arg[iarg+1],"yes") == 0) scaleyz = 1;
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else if (strcmp(arg[iarg+1],"no") == 0) scaleyz = 0;
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else error->all(FLERR,"Illegal fix nvt/npt/nph command");
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iarg += 2;
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} else if (strcmp(arg[iarg],"flip") == 0) {
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if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
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if (strcmp(arg[iarg+1],"yes") == 0) flipflag = 1;
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else if (strcmp(arg[iarg+1],"no") == 0) flipflag = 0;
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else error->all(FLERR,"Illegal fix nvt/npt/nph command");
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iarg += 2;
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} else if (strcmp(arg[iarg],"update") == 0) {
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if (iarg+2 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
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if (strcmp(arg[iarg+1],"dipole") == 0) dipole_flag = 1;
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else if (strcmp(arg[iarg+1],"dipole/dlm") == 0) {
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dipole_flag = 1;
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dlm_flag = 1;
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} else error->all(FLERR,"Illegal fix nvt/npt/nph command");
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iarg += 2;
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} else if (strcmp(arg[iarg],"fixedpoint") == 0) {
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if (iarg+4 > narg) error->all(FLERR,"Illegal fix nvt/npt/nph command");
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fixedpoint[0] = force->numeric(FLERR,arg[iarg+1]);
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fixedpoint[1] = force->numeric(FLERR,arg[iarg+2]);
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fixedpoint[2] = force->numeric(FLERR,arg[iarg+3]);
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iarg += 4;
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// disc keyword is also parsed in fix/nh/sphere
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} else if (strcmp(arg[iarg],"disc") == 0) {
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iarg++;
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}*/ else {
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} else {
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char * errmsg = (char *) calloc(80,sizeof(char));
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sprintf(errmsg,"Illegal fix bocs command: unrecognized keyword %s"
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,arg[iarg]);
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@ -449,24 +263,7 @@ FixBocs::FixBocs(LAMMPS *lmp, int narg, char **arg) :
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if (dimension != 3) // MRD NJD
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error->all(FLERR,"Invalid fix bocs command. Must use 3 dimensions");
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/* if (dimension == 2 && (p_flag[2] || p_flag[3] || p_flag[4]))
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error->all(FLERR,"Invalid fix nvt/npt/nph command for a 2d simulation");
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if (dimension == 2 && (pcouple == YZ || pcouple == XZ))
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error->all(FLERR,"Invalid fix nvt/npt/nph command for a 2d simulation");
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if (dimension == 2 && (scalexz == 1 || scaleyz == 1 ))
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error->all(FLERR,"Invalid fix nvt/npt/nph command for a 2d simulation");*/
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// With cgiso, p_flag[0] = p_flag[1] = p_flag[2] = 1
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/* if (pcouple == XYZ && (p_flag[0] == 0 || p_flag[1] == 0))
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error->all(FLERR,"Invalid fix nvt/npt/nph command pressure settings");
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if (pcouple == XYZ && dimension == 3 && p_flag[2] == 0)
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error->all(FLERR,"Invalid fix nvt/npt/nph command pressure settings");
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if (pcouple == XY && (p_flag[0] == 0 || p_flag[1] == 0))
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error->all(FLERR,"Invalid fix nvt/npt/nph command pressure settings");
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if (pcouple == YZ && (p_flag[1] == 0 || p_flag[2] == 0))
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error->all(FLERR,"Invalid fix nvt/npt/nph command pressure settings");
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if (pcouple == XZ && (p_flag[0] == 0 || p_flag[2] == 0))
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error->all(FLERR,"Invalid fix nvt/npt/nph command pressure settings");*/
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// require periodicity in tensile dimension
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@ -477,66 +274,6 @@ FixBocs::FixBocs(LAMMPS *lmp, int narg, char **arg) :
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if (p_flag[2] && domain->zperiodic == 0)
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error->all(FLERR,"Cannot use fix bocs on a non-periodic dimension");
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// require periodicity in 2nd dim of off-diagonal tilt component
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/* if (p_flag[3] && domain->zperiodic == 0)
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error->all(FLERR,
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"Cannot use fix nvt/npt/nph on a 2nd non-periodic dimension");
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if (p_flag[4] && domain->zperiodic == 0)
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error->all(FLERR,
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"Cannot use fix nvt/npt/nph on a 2nd non-periodic dimension");
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if (p_flag[5] && domain->yperiodic == 0)
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error->all(FLERR,
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"Cannot use fix nvt/npt/nph on a 2nd non-periodic dimension");
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*/
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if (scaleyz == 1 && domain->zperiodic == 0)
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error->all(FLERR,"Cannot use fix bocs "
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"with yz scaling when z is non-periodic dimension");
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if (scalexz == 1 && domain->zperiodic == 0)
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error->all(FLERR,"Cannot use fix bocs "
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"with xz scaling when z is non-periodic dimension");
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if (scalexy == 1 && domain->yperiodic == 0)
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error->all(FLERR,"Cannot use fix bocs "
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"with xy scaling when y is non-periodic dimension");
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/* if (p_flag[3] && scaleyz == 1)
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error->all(FLERR,"Cannot use fix nvt/npt/nph with "
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"both yz dynamics and yz scaling");
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if (p_flag[4] && scalexz == 1)
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error->all(FLERR,"Cannot use fix nvt/npt/nph with "
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"both xz dynamics and xz scaling");
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if (p_flag[5] && scalexy == 1)
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error->all(FLERR,"Cannot use fix nvt/npt/nph with "
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"both xy dynamics and xy scaling");*/
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//
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/* if (!domain->triclinic && (p_flag[3] || p_flag[4] || p_flag[5]))
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error->all(FLERR,"Can not specify Pxy/Pxz/Pyz in "
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"fix nvt/npt/nph with non-triclinic box");*/
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// This is all forced in cgiso
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/* if (pcouple == XYZ && dimension == 3 &&
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(p_start[0] != p_start[1] || p_start[0] != p_start[2] ||
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p_stop[0] != p_stop[1] || p_stop[0] != p_stop[2] ||
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p_period[0] != p_period[1] || p_period[0] != p_period[2]))
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error->all(FLERR,"Invalid fix nvt/npt/nph pressure settings");
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if (pcouple == XYZ && dimension == 2 &&
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(p_start[0] != p_start[1] || p_stop[0] != p_stop[1] ||
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p_period[0] != p_period[1]))
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error->all(FLERR,"Invalid fix nvt/npt/nph pressure settings");
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if (pcouple == XY &&
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(p_start[0] != p_start[1] || p_stop[0] != p_stop[1] ||
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p_period[0] != p_period[1]))
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error->all(FLERR,"Invalid fix nvt/npt/nph pressure settings");
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if (pcouple == YZ &&
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(p_start[1] != p_start[2] || p_stop[1] != p_stop[2] ||
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p_period[1] != p_period[2]))
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error->all(FLERR,"Invalid fix nvt/npt/nph pressure settings");
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if (pcouple == XZ &&
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(p_start[0] != p_start[2] || p_stop[0] != p_stop[2] ||
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p_period[0] != p_period[2]))
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error->all(FLERR,"Invalid fix nvt/npt/nph pressure settings");*/
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if (dipole_flag) {
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if (!atom->sphere_flag)
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error->all(FLERR,"Using update dipole flag requires atom style sphere");
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@ -568,13 +305,6 @@ FixBocs::FixBocs(LAMMPS *lmp, int narg, char **arg) :
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no_change_box = 1;
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if (allremap == 0) restart_pbc = 1;
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// pstyle = TRICLINIC if any off-diagonal term is controlled -> 6 dof
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// else pstyle = ISO if XYZ coupling or XY coupling in 2d -> 1 dof
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// else pstyle = ANISO -> 3 dof
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/* if (p_flag[3] || p_flag[4] || p_flag[5]) pstyle = TRICLINIC;
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else if (pcouple == XYZ || (dimension == 2 && pcouple == XY)) pstyle = ISO;
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else pstyle = ANISO;*/
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pstyle = ISO; // MRD this is the only one that can happen
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// pre_exchange only required if flips can occur due to shape changes
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Reference in New Issue