git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@622 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
558
src/set.cpp
558
src/set.cpp
@ -19,6 +19,7 @@
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#include "atom.h"
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#include "atom_vec.h"
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#include "domain.h"
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#include "region.h"
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#include "group.h"
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#include "comm.h"
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#include "neighbor.h"
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@ -29,16 +30,11 @@
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using namespace LAMMPS_NS;
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#define ONEATOM 0
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#define ATOM 1
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#define BOND 2
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#define ANGLE 3
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#define DIHEDRAL 4
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#define IMPROPER 5
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#define CHARGE 6
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#define DIPOLE 7
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#define WARMUP 100
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enum{ATOM,GROUP,REGION};
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enum{TYPE,TYPE_FRACTION,MOLECULE,
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X,Y,Z,VX,VY,VZ,CHARGE,
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DIPOLE,DIPOLE_RANDOM,QUAT,QUAT_RANDOM,
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BOND,ANGLE,DIHEDRAL,IMPROPER};
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/* ---------------------------------------------------------------------- */
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@ -52,112 +48,402 @@ void Set::command(int narg, char **arg)
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error->all("Set command before simulation box is defined");
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if (atom->natoms == 0)
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error->all("Set command with no atoms existing");
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if (narg != 3) error->all("Illegal set command");
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if (narg < 3) error->all("Illegal set command");
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// set style
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// style and ID
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int style;
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if (strcmp(arg[1],"atom") == 0) style = ATOM;
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else if (strcmp(arg[1],"bond") == 0) style = BOND;
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else if (strcmp(arg[1],"angle") == 0) style = ANGLE;
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else if (strcmp(arg[1],"dihedral") == 0) style = DIHEDRAL;
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else if (strcmp(arg[1],"improper") == 0) style = IMPROPER;
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else if (strcmp(arg[1],"charge") == 0) style = CHARGE;
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else if (strcmp(arg[1],"dipole") == 0) style = DIPOLE;
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else style = ONEATOM;
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if (strcmp(arg[0],"atom") == 0) style = ATOM;
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else if (strcmp(arg[0],"group") == 0) style = GROUP;
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else if (strcmp(arg[0],"region") == 0) style = REGION;
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else error->all("Illegal set command");
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// set atom or group
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int n = strlen(arg[1]) + 1;
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id = new char[n];
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strcpy(id,arg[1]);
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select = NULL;
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int atomid,igroup,groupbit;
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if (style == ONEATOM) atomid = atoi(arg[0]);
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else {
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igroup = group->find(arg[0]);
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if (igroup == -1) error->all("Cannot find set command group ID");
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groupbit = group->bitmask[igroup];
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// loop over keyword/value pairs
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// call appropriate routine to reset attributes
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if (comm->me == 0 && screen) fprintf(screen,"Setting atom values ...\n");
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int allcount,origarg;
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int iarg = 2;
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while (iarg < narg) {
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count = 0;
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origarg = iarg;
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if (strcmp(arg[iarg],"type") == 0) {
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if (iarg+2 > narg) error->all("Illegal set command");
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ivalue = atoi(arg[iarg+1]);
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if (ivalue <= 0 || ivalue > atom->ntypes)
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error->all("Invalid value in set command");
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set(TYPE);
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iarg += 2;
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} else if (strcmp(arg[iarg],"type/fraction") == 0) {
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if (iarg+4 > narg) error->all("Illegal set command");
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newtype = atoi(arg[iarg+1]);
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fraction = atof(arg[iarg+2]);
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ivalue = atoi(arg[iarg+3]);
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if (fraction < 0.0 || fraction > 1.0)
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error->all("Invalid value in set command");
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if (ivalue <= 0) error->all("Invalid random number seed in set command");
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setrandom(TYPE_FRACTION);
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iarg += 4;
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} else if (strcmp(arg[iarg],"mol") == 0) {
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if (iarg+2 > narg) error->all("Illegal set command");
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ivalue = atoi(arg[iarg+1]);
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if (atom->molecule == NULL)
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error->all("Cannot set this attribute for this atom style");
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set(MOLECULE);
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iarg += 2;
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} else if (strcmp(arg[iarg],"x") == 0) {
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if (iarg+2 > narg) error->all("Illegal set command");
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dvalue = atof(arg[iarg+1]);
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set(X);
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iarg += 2;
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} else if (strcmp(arg[iarg],"y") == 0) {
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if (iarg+2 > narg) error->all("Illegal set command");
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dvalue = atof(arg[iarg+1]);
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set(Y);
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iarg += 2;
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} else if (strcmp(arg[iarg],"z") == 0) {
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if (iarg+2 > narg) error->all("Illegal set command");
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dvalue = atof(arg[iarg+1]);
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set(Z);
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iarg += 2;
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} else if (strcmp(arg[iarg],"vx") == 0) {
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if (iarg+2 > narg) error->all("Illegal set command");
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dvalue = atof(arg[iarg+1]);
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set(VX);
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iarg += 2;
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} else if (strcmp(arg[iarg],"vy") == 0) {
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if (iarg+2 > narg) error->all("Illegal set command");
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dvalue = atof(arg[iarg+1]);
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set(VY);
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iarg += 2;
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} else if (strcmp(arg[iarg],"vz") == 0) {
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if (iarg+2 > narg) error->all("Illegal set command");
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dvalue = atof(arg[iarg+1]);
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set(VZ);
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iarg += 2;
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} else if (strcmp(arg[iarg],"charge") == 0) {
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if (iarg+2 > narg) error->all("Illegal set command");
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dvalue = atof(arg[iarg+1]);
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if (atom->q == NULL)
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error->all("Cannot set this attribute for this atom style");
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set(CHARGE);
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iarg += 2;
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} else if (strcmp(arg[iarg],"dipole") == 0) {
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if (iarg+4 > narg) error->all("Illegal set command");
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xvalue = atof(arg[iarg+1]);
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yvalue = atof(arg[iarg+2]);
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zvalue = atof(arg[iarg+3]);
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if (atom->mu == NULL || atom->dipole == NULL)
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error->all("Cannot set this attribute for this atom style");
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set(DIPOLE);
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iarg += 4;
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} else if (strcmp(arg[iarg],"dipole/random") == 0) {
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if (iarg+2 > narg) error->all("Illegal set command");
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ivalue = atoi(arg[iarg+1]);
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if (atom->mu == NULL || atom->shape == NULL)
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error->all("Cannot set this attribute for this atom style");
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if (ivalue <= 0) error->all("Invalid random number seed in set command");
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setrandom(DIPOLE_RANDOM);
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iarg += 2;
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} else if (strcmp(arg[iarg],"quat") == 0) {
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if (iarg+4 > narg) error->all("Illegal set command");
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xvalue = atof(arg[iarg+1]);
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yvalue = atof(arg[iarg+2]);
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zvalue = atof(arg[iarg+3]);
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if (atom->quat == NULL)
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error->all("Cannot set this attribute for this atom style");
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set(QUAT);
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iarg += 4;
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} else if (strcmp(arg[iarg],"quat/random") == 0) {
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if (iarg+2 > narg) error->all("Illegal set command");
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ivalue = atoi(arg[iarg+1]);
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if (atom->quat == NULL)
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error->all("Cannot set this attribute for this atom style");
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if (ivalue <= 0) error->all("Invalid random number seed in set command");
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setrandom(QUAT_RANDOM);
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iarg += 2;
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} else if (strcmp(arg[iarg],"bond") == 0) {
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if (iarg+2 > narg) error->all("Illegal set command");
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ivalue = atoi(arg[iarg+1]);
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if (atom->avec->bonds_allow == 0)
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error->all("Cannot set this attribute for this atom style");
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if (ivalue <= 0 || ivalue > atom->nbondtypes)
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error->all("Invalid value in set command");
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topology(BOND);
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iarg += 2;
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} else if (strcmp(arg[iarg],"angle") == 0) {
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if (iarg+2 > narg) error->all("Illegal set command");
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ivalue = atoi(arg[iarg+1]);
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if (atom->avec->angles_allow == 0)
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error->all("Cannot set this attribute for this atom style");
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if (ivalue <= 0 || ivalue > atom->nangletypes)
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error->all("Invalid value in set command");
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topology(ANGLE);
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iarg += 2;
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} else if (strcmp(arg[iarg],"dihedral") == 0) {
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if (iarg+2 > narg) error->all("Illegal set command");
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ivalue = atoi(arg[iarg+1]);
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if (atom->avec->dihedrals_allow == 0)
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error->all("Cannot set this attribute for this atom style");
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if (ivalue <= 0 || ivalue > atom->ndihedraltypes)
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error->all("Invalid value in set command");
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topology(DIHEDRAL);
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iarg += 2;
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} else if (strcmp(arg[iarg],"improper") == 0) {
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if (iarg+2 > narg) error->all("Illegal set command");
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ivalue = atoi(arg[iarg+1]);
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if (atom->avec->impropers_allow == 0)
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error->all("Cannot set this attribute for this atom style");
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if (ivalue <= 0 || ivalue > atom->nimpropertypes)
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error->all("Invalid value in set command");
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topology(IMPROPER);
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iarg += 2;
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} else error->all("Illegal set command");
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// statistics
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MPI_Allreduce(&count,&allcount,1,MPI_INT,MPI_SUM,world);
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if (comm->me == 0) {
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if (screen) fprintf(screen," %d settings made for %s\n",
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allcount,arg[origarg]);
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if (logfile) fprintf(logfile," %d settings made for %s\n",
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allcount,arg[origarg]);
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}
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}
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// consistency checks
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if ((style == BOND && atom->avec->bonds_allow == 0) ||
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(style == ANGLE && atom->avec->angles_allow == 0) ||
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(style == DIHEDRAL && atom->avec->dihedrals_allow == 0) ||
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(style == IMPROPER && atom->avec->impropers_allow == 0) ||
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(style == CHARGE && atom->q == NULL) ||
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(style == DIPOLE && atom->dipole == NULL))
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error->all("Cannot set this attribute for this atom style");
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// free local memory
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if (style == ONEATOM && strcmp(arg[1],"q") == 0 && atom->q == NULL)
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error->all("Cannot set this attribute for this atom style");
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delete [] id;
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delete [] select;
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}
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if (style == ONEATOM && strcmp(arg[1],"mol") == 0 && atom->molecular == 0)
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error->all("Cannot set this attribute for this atom style");
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/* ----------------------------------------------------------------------
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select atoms according to ATOM, GROUP, REGION style
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n = nlocal or nlocal+nghost depending on keyword
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------------------------------------------------------------------------- */
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// border swap to insure type and mask is current for off-proc atoms
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// only needed for BOND, ANGLE, etc types
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void Set::selection(int n)
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{
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delete [] select;
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select = new int[n];
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if (style == ATOM) {
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if (atom->tag_enable == 0)
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error->all("Cannot use set atom with no atom IDs defined");
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int idatom = atoi(id);
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int *tag = atom->tag;
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for (int i = 0; i < n; i++)
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if (idatom == tag[i]) select[i] = 1;
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else select[i] = 0;
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} else if (style == GROUP) {
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int igroup = group->find(id);
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if (igroup == -1) error->all("Could not find set group ID");
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int groupbit = group->bitmask[igroup];
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int *mask = atom->mask;
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for (int i = 0; i < n; i++)
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if (mask[i] & groupbit) select[i] = 1;
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else select[i] = 0;
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} else {
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int iregion = domain->find_region(id);
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if (iregion == -1) error->all("Set region ID does not exist");
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double **x = atom->x;
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for (int i = 0; i < n; i++)
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if (domain->regions[iregion]->match(x[i][0],x[i][1],x[i][2]))
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select[i] = 1;
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else select[i] = 0;
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}
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}
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/* ----------------------------------------------------------------------
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set an owned atom property directly
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------------------------------------------------------------------------- */
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void Set::set(int keyword)
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{
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if (keyword == DIPOLE) atom->check_dipole();
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selection(atom->nlocal);
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int nlocal = atom->nlocal;
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for (int i = 0; i < nlocal; i++)
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if (select[i]) {
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if (keyword == TYPE) atom->type[i] = ivalue;
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else if (keyword == MOLECULE) atom->molecule[i] = ivalue;
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else if (keyword == X) atom->x[i][0] = dvalue;
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else if (keyword == Y) atom->x[i][1] = dvalue;
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else if (keyword == Z) atom->x[i][2] = dvalue;
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else if (keyword == VX) atom->v[i][0] = dvalue;
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else if (keyword == VY) atom->v[i][1] = dvalue;
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else if (keyword == VZ) atom->v[i][2] = dvalue;
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else if (keyword == CHARGE) atom->q[i] = dvalue;
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else if (keyword == DIPOLE) {
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if (atom->dipole[atom->type[i]] > 0.0) {
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double **mu = atom->mu;
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mu[i][0] = xvalue;
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mu[i][1] = yvalue;
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mu[i][2] = zvalue;
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double lensq =
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mu[i][0]*mu[i][0] + mu[i][1]*mu[i][1] + mu[i][2]*mu[i][2];
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double scale = atom->dipole[atom->type[i]]/sqrt(lensq);
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mu[i][0] *= scale;
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mu[i][1] *= scale;
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mu[i][2] *= scale;
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}
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} else if (keyword == QUAT) {
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// need to set orientation correctly and normalize quat
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double **quat = atom->quat;
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quat[i][0] = xvalue;
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quat[i][1] = yvalue;
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quat[i][2] = zvalue;
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}
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count++;
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}
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}
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/* ----------------------------------------------------------------------
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set an owned atom property randomly
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set seed based on atom tag
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makes atom's result independent of what proc owns it
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------------------------------------------------------------------------- */
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void Set::setrandom(int keyword)
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{
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int i,j;
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if (keyword == DIPOLE_RANDOM) atom->check_dipole();
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selection(atom->nlocal);
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RanPark *random = new RanPark(lmp,1);
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double **x = atom->x;
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int seed = ivalue;
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// set fraction of atom types to newtype
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if (keyword == TYPE_FRACTION) {
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int nlocal = atom->nlocal;
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for (i = 0; i < nlocal; i++)
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if (select[i]) {
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random->reset(seed,x[i]);
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if (random->uniform() > fraction) continue;
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atom->type[i] = newtype;
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count++;
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}
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// set dipole moments to random orientations
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// dipole length is determined by dipole type array
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} else if (keyword == DIPOLE) {
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int *type = atom->type;
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double *dipole = atom->dipole;
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double **mu = atom->mu;
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int nlocal = atom->nlocal;
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double msq,scale;
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for (i = 0; i < nlocal; i++)
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if (select[i]) {
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if (dipole[type[i]] > 0.0) {
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random->reset(seed,x[i]);
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mu[i][0] = random->uniform() - 0.5;
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mu[i][1] = random->uniform() - 0.5;
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mu[i][2] = random->uniform() - 0.5;
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msq = mu[i][0]*mu[i][0] + mu[i][1]*mu[i][1] + mu[i][2]*mu[i][2];
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scale = dipole[type[i]]/sqrt(msq);
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mu[i][0] *= scale;
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mu[i][1] *= scale;
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mu[i][2] *= scale;
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count++;
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}
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}
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// set quaternions to random orientations
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} else if (keyword == QUAT) {
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double **quat = atom->quat;
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int nlocal = atom->nlocal;
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double s,t1,t2,theta1,theta2;
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double PI = 4.0*atan(1.0);
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for (i = 0; i < nlocal; i++)
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if (select[i]) {
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random->reset(seed,x[i]);
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s = random->uniform();
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t1 = sqrt(1.0-s);
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t2 = sqrt(s);
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theta1 = 2.0*PI*random->uniform();
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theta2 = 2.0*PI*random->uniform();
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quat[i][0] = cos(theta2)*t2;
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quat[i][1] = sin(theta1)*t1;
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quat[i][2] = cos(theta1)*t1;
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quat[i][3] = sin(theta2)*t2;
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count++;
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}
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}
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delete random;
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}
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/* ---------------------------------------------------------------------- */
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void Set::topology(int keyword)
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{
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int m,atom1,atom2,atom3,atom4;
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// border swap to acquire ghost atom info
|
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// enforce PBC before in case atoms are outside box
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// init entire system since comm->exchange is done
|
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// comm::init needs neighbor::init needs pair::init needs kspace::init, etc
|
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if (style == BOND || style == ANGLE ||
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style == DIHEDRAL || style == IMPROPER) {
|
||||
if (comm->me == 0 && screen) fprintf(screen,"System init for set ...\n");
|
||||
lmp->init();
|
||||
if (comm->me == 0 && screen) fprintf(screen," system init for set ...\n");
|
||||
lmp->init();
|
||||
|
||||
if (domain->triclinic) domain->x2lamda(atom->nlocal);
|
||||
domain->pbc();
|
||||
domain->reset_box();
|
||||
comm->setup();
|
||||
comm->exchange();
|
||||
comm->borders();
|
||||
if (domain->triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
|
||||
}
|
||||
if (domain->triclinic) domain->x2lamda(atom->nlocal);
|
||||
domain->pbc();
|
||||
domain->reset_box();
|
||||
comm->setup();
|
||||
comm->exchange();
|
||||
comm->borders();
|
||||
if (domain->triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
|
||||
|
||||
if (comm->me == 0 && screen) fprintf(screen,"Setting atom values ...\n");
|
||||
|
||||
// set new values
|
||||
// select both owned and ghost atoms
|
||||
|
||||
int *mask = atom->mask;
|
||||
int nlocal = atom->nlocal;
|
||||
int m,atom1,atom2,atom3,atom4;
|
||||
selection(atom->nlocal + atom->nghost);
|
||||
|
||||
int count = 0;
|
||||
// for BOND, each of 2 atoms must be in group
|
||||
|
||||
// for style ATOM, atom must be in group
|
||||
|
||||
if (style == ATOM) {
|
||||
int ivalue = atoi(arg[2]);
|
||||
if (ivalue < 1 || ivalue > atom->ntypes)
|
||||
error->all("Invalid type in set command");
|
||||
for (int i = 0; i < nlocal; i++)
|
||||
if (mask[i] & groupbit) {
|
||||
atom->type[i] = ivalue;
|
||||
count++;
|
||||
}
|
||||
}
|
||||
|
||||
// for style BOND, each of 2 atoms must be in group
|
||||
|
||||
if (style == BOND) {
|
||||
int ivalue = atoi(arg[2]);
|
||||
if (ivalue < 1 || ivalue > atom->nbondtypes)
|
||||
error->all("Invalid type in set command");
|
||||
if (keyword == BOND) {
|
||||
int nlocal = atom->nlocal;
|
||||
for (int i = 0; i < nlocal; i++)
|
||||
for (m = 0; m < atom->num_bond[i]; m++) {
|
||||
atom1 = atom->map(atom->bond_atom[i][m]);
|
||||
if (atom1 == -1) error->one("Bond atom missing in set command");
|
||||
if (mask[i] & groupbit && mask[atom1] & groupbit) {
|
||||
if (select[i] && select[atom1]) {
|
||||
atom->bond_type[i][m] = ivalue;
|
||||
count++;
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
// for style ANGLE, each of 3 atoms must be in group
|
||||
// for ANGLE, each of 3 atoms must be in group
|
||||
|
||||
if (style == ANGLE) {
|
||||
int ivalue = atoi(arg[2]);
|
||||
if (ivalue < 1 || ivalue > atom->nangletypes)
|
||||
error->all("Invalid type in set command");
|
||||
if (keyword == ANGLE) {
|
||||
int nlocal = atom->nlocal;
|
||||
for (int i = 0; i < nlocal; i++)
|
||||
for (m = 0; m < atom->num_angle[i]; m++) {
|
||||
atom1 = atom->map(atom->angle_atom1[i][m]);
|
||||
@ -165,20 +451,17 @@ void Set::command(int narg, char **arg)
|
||||
atom3 = atom->map(atom->angle_atom3[i][m]);
|
||||
if (atom1 == -1 || atom2 == -1 || atom3 == -1)
|
||||
error->one("Angle atom missing in set command");
|
||||
if (mask[atom1] & groupbit && mask[atom2] & groupbit &&
|
||||
mask[atom3] & groupbit) {
|
||||
if (select[atom1] && select[atom2] && select[atom3]) {
|
||||
atom->angle_type[i][m] = ivalue;
|
||||
count++;
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
// for style DIHEDRAL, each of 4 atoms must be in group
|
||||
// for DIHEDRAL, each of 4 atoms must be in group
|
||||
|
||||
if (style == DIHEDRAL) {
|
||||
int ivalue = atoi(arg[2]);
|
||||
if (ivalue < 1 || ivalue > atom->ndihedraltypes)
|
||||
error->all("Invalid type in set command");
|
||||
if (keyword == DIHEDRAL) {
|
||||
int nlocal = atom->nlocal;
|
||||
for (int i = 0; i < nlocal; i++)
|
||||
for (m = 0; m < atom->num_dihedral[i]; m++) {
|
||||
atom1 = atom->map(atom->dihedral_atom1[i][m]);
|
||||
@ -187,20 +470,17 @@ void Set::command(int narg, char **arg)
|
||||
atom4 = atom->map(atom->dihedral_atom4[i][m]);
|
||||
if (atom1 == -1 || atom2 == -1 || atom3 == -1 || atom4 == -1)
|
||||
error->one("Dihedral atom missing in set command");
|
||||
if (mask[atom1] & groupbit && mask[atom2] & groupbit &&
|
||||
mask[atom3] & groupbit && mask[atom4] & groupbit) {
|
||||
if (select[atom1] && select[atom2] && select[atom3] && select[atom4]) {
|
||||
atom->dihedral_type[i][m] = ivalue;
|
||||
count++;
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
// for style IMPROPER, each of 4 atoms must be in group
|
||||
// for IMPROPER, each of 4 atoms must be in group
|
||||
|
||||
if (style == IMPROPER) {
|
||||
int ivalue = atoi(arg[2]);
|
||||
if (ivalue < 1 || ivalue > atom->nimpropertypes)
|
||||
error->all("Invalid type in set command");
|
||||
if (keyword == IMPROPER) {
|
||||
int nlocal = atom->nlocal;
|
||||
for (int i = 0; i < nlocal; i++)
|
||||
for (m = 0; m < atom->num_improper[i]; m++) {
|
||||
atom1 = atom->map(atom->improper_atom1[i][m]);
|
||||
@ -209,84 +489,10 @@ void Set::command(int narg, char **arg)
|
||||
atom4 = atom->map(atom->improper_atom4[i][m]);
|
||||
if (atom1 == -1 || atom2 == -1 || atom3 == -1 || atom4 == -1)
|
||||
error->one("Improper atom missing in set command");
|
||||
if (mask[atom1] & groupbit && mask[atom2] & groupbit &&
|
||||
mask[atom3] & groupbit && mask[atom4] & groupbit) {
|
||||
if (select[atom1] && select[atom2] && select[atom3] && select[atom4]) {
|
||||
atom->improper_type[i][m] = ivalue;
|
||||
count++;
|
||||
}
|
||||
}
|
||||
}
|
||||
|
||||
// for style CHARGE, set charge of all atoms in group
|
||||
|
||||
if (style == CHARGE) {
|
||||
double value = atof(arg[2]);
|
||||
double *q = atom->q;
|
||||
for (int i = 0; i < nlocal; i++)
|
||||
if (mask[i] & groupbit) {
|
||||
q[i] = value;
|
||||
count++;
|
||||
}
|
||||
}
|
||||
|
||||
// for style DIPOLE, create unique random number stream for each proc
|
||||
// set dipole moment of each atom in group to random orientation
|
||||
// dipole length is determined by dipole type array
|
||||
|
||||
if (style == DIPOLE) {
|
||||
int ivalue = atoi(arg[2]);
|
||||
if (ivalue <= 0) error->all("Invalid random number seed in set command");
|
||||
double msq,scale;
|
||||
RanPark *random = new RanPark(lmp,ivalue + comm->me);
|
||||
for (int i = 0; i < WARMUP; i++) random->uniform();
|
||||
int *type = atom->type;
|
||||
double *dipole = atom->dipole;
|
||||
double **mu = atom->mu;
|
||||
for (int i = 0; i < nlocal; i++)
|
||||
if (mask[i] & groupbit) {
|
||||
mu[i][0] = random->uniform() - 0.5;
|
||||
mu[i][1] = random->uniform() - 0.5;
|
||||
mu[i][2] = random->uniform() - 0.5;
|
||||
msq = mu[i][0]*mu[i][0] + mu[i][1]*mu[i][1] + mu[i][2]*mu[i][2];
|
||||
scale = dipole[type[i]]/sqrt(msq);
|
||||
mu[i][0] *= scale;
|
||||
mu[i][1] *= scale;
|
||||
mu[i][2] *= scale;
|
||||
count++;
|
||||
}
|
||||
delete random;
|
||||
}
|
||||
|
||||
// for style ONEATOM, set attribute of single atom ID
|
||||
|
||||
if (style == ONEATOM) {
|
||||
int *tag = atom->tag;
|
||||
for (int i = 0; i < nlocal; i++)
|
||||
if (atomid == tag[i]) {
|
||||
if (strcmp(arg[1],"type") == 0) {
|
||||
atom->type[i] = atoi(arg[2]);
|
||||
if (atom->type[i] < 1 || atom->type[i] > atom->ntypes)
|
||||
error->one("Invalid type in set command");
|
||||
} else if (strcmp(arg[1],"mol") == 0) atom->molecule[i] = atoi(arg[2]);
|
||||
else if (strcmp(arg[1],"x") == 0) atom->x[i][0] = atof(arg[2]);
|
||||
else if (strcmp(arg[1],"y") == 0) atom->x[i][1] = atof(arg[2]);
|
||||
else if (strcmp(arg[1],"z") == 0) atom->x[i][2] = atof(arg[2]);
|
||||
else if (strcmp(arg[1],"vx") == 0) atom->v[i][0] = atof(arg[2]);
|
||||
else if (strcmp(arg[1],"vy") == 0) atom->v[i][1] = atof(arg[2]);
|
||||
else if (strcmp(arg[1],"vz") == 0) atom->v[i][2] = atof(arg[2]);
|
||||
else if (strcmp(arg[1],"q") == 0) atom->q[i] = atof(arg[2]);
|
||||
else error->one("Illegal set command");
|
||||
count++;
|
||||
}
|
||||
}
|
||||
|
||||
// statistics
|
||||
|
||||
int allcount;
|
||||
MPI_Allreduce(&count,&allcount,1,MPI_INT,MPI_SUM,world);
|
||||
|
||||
if (comm->me == 0) {
|
||||
if (screen) fprintf(screen," %d settings made\n",allcount);
|
||||
if (logfile) fprintf(logfile," %d settings made\n",allcount);
|
||||
}
|
||||
}
|
||||
|
||||
Reference in New Issue
Block a user