Don't store group if initial assignment failed
This commit is contained in:
Richard Berger
664
src/group.cpp
664
src/group.cpp
@ -30,6 +30,7 @@
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#include "region.h"
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#include "tokenizer.h"
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#include "variable.h"
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#include "exceptions.h"
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#include <cmath>
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#include <cstring>
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@ -152,12 +153,14 @@ void Group::assign(int narg, char **arg)
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// add a new group if igroup = -1
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int igroup = find(arg[0]);
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bool created = false;
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if (igroup == -1) {
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if (ngroup == MAX_GROUP) error->all(FLERR,"Too many groups");
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igroup = find_unused();
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names[igroup] = utils::strdup(arg[0]);
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ngroup++;
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created = true;
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}
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double **x = atom->x;
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@ -165,349 +168,360 @@ void Group::assign(int narg, char **arg)
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int nlocal = atom->nlocal;
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int bit = bitmask[igroup];
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// style = region
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// add to group if atom is in region
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try {
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// style = region
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// add to group if atom is in region
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if (strcmp(arg[1],"region") == 0) {
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if (strcmp(arg[1],"region") == 0) {
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if (narg != 3) error->all(FLERR,"Illegal group command");
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if (narg != 3) error->all(FLERR,"Illegal group command");
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int iregion = domain->find_region(arg[2]);
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if (iregion == -1) error->all(FLERR,"Group region ID does not exist");
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domain->regions[iregion]->init();
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domain->regions[iregion]->prematch();
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int iregion = domain->find_region(arg[2]);
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if (iregion == -1) error->all(FLERR,"Group region ID does not exist");
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domain->regions[iregion]->init();
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domain->regions[iregion]->prematch();
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for (i = 0; i < nlocal; i++)
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if (domain->regions[iregion]->match(x[i][0],x[i][1],x[i][2]))
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mask[i] |= bit;
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for (i = 0; i < nlocal; i++)
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if (domain->regions[iregion]->match(x[i][0],x[i][1],x[i][2]))
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mask[i] |= bit;
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// create an empty group
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// create an empty group
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} else if (strcmp(arg[1],"empty") == 0) {
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} else if (strcmp(arg[1],"empty") == 0) {
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if (narg != 2) error->all(FLERR,"Illegal group command");
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// nothing else to do here
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if (narg != 2) error->all(FLERR,"Illegal group command");
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// nothing else to do here
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// style = type, molecule, id
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// add to group if atom matches type/molecule/id or condition
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// style = type, molecule, id
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// add to group if atom matches type/molecule/id or condition
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} else if (strcmp(arg[1],"type") == 0 || strcmp(arg[1],"molecule") == 0 ||
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strcmp(arg[1],"id") == 0) {
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} else if (strcmp(arg[1],"type") == 0 || strcmp(arg[1],"molecule") == 0 ||
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strcmp(arg[1],"id") == 0) {
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if (narg < 3) error->all(FLERR,"Illegal group command");
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if (narg < 3) error->all(FLERR,"Illegal group command");
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int category=NONE;
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if (strcmp(arg[1],"type") == 0) category = TYPE;
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else if (strcmp(arg[1],"molecule") == 0) category = MOLECULE;
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else if (strcmp(arg[1],"id") == 0) category = ID;
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int category=NONE;
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if (strcmp(arg[1],"type") == 0) category = TYPE;
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else if (strcmp(arg[1],"molecule") == 0) category = MOLECULE;
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else if (strcmp(arg[1],"id") == 0) category = ID;
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if ((category == MOLECULE) && (!atom->molecule_flag))
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error->all(FLERR,"Group command requires atom attribute molecule");
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if ((category == ID) && (!atom->tag_enable))
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error->all(FLERR,"Group command requires atom IDs");
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// args = logical condition
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if (narg > 3 &&
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(strcmp(arg[2],"<") == 0 || strcmp(arg[2],">") == 0 ||
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strcmp(arg[2],"<=") == 0 || strcmp(arg[2],">=") == 0 ||
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strcmp(arg[2],"==") == 0 || strcmp(arg[2],"!=") == 0 ||
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strcmp(arg[2],"<>") == 0)) {
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int condition = -1;
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if (strcmp(arg[2],"<") == 0) condition = LT;
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else if (strcmp(arg[2],"<=") == 0) condition = LE;
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else if (strcmp(arg[2],">") == 0) condition = GT;
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else if (strcmp(arg[2],">=") == 0) condition = GE;
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else if (strcmp(arg[2],"==") == 0) condition = EQ;
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else if (strcmp(arg[2],"!=") == 0) condition = NEQ;
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else if (strcmp(arg[2],"<>") == 0) condition = BETWEEN;
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else error->all(FLERR,"Illegal group command");
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tagint bound1,bound2;
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bound1 = utils::tnumeric(FLERR,arg[3],false,lmp);
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bound2 = -1;
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if (condition == BETWEEN) {
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if (narg != 5) error->all(FLERR,"Illegal group command");
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bound2 = utils::tnumeric(FLERR,arg[4],false,lmp);
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} else if (narg != 4) error->all(FLERR,"Illegal group command");
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int *attribute = nullptr;
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tagint *tattribute = nullptr;
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if (category == TYPE) attribute = atom->type;
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else if (category == MOLECULE) tattribute = atom->molecule;
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else if (category == ID) tattribute = atom->tag;
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// add to group if meets condition
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if (attribute) {
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if (condition == LT) {
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for (i = 0; i < nlocal; i++)
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if (attribute[i] < bound1) mask[i] |= bit;
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} else if (condition == LE) {
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for (i = 0; i < nlocal; i++)
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if (attribute[i] <= bound1) mask[i] |= bit;
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} else if (condition == GT) {
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for (i = 0; i < nlocal; i++)
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if (attribute[i] > bound1) mask[i] |= bit;
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} else if (condition == GE) {
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for (i = 0; i < nlocal; i++)
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if (attribute[i] >= bound1) mask[i] |= bit;
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} else if (condition == EQ) {
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for (i = 0; i < nlocal; i++)
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if (attribute[i] == bound1) mask[i] |= bit;
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} else if (condition == NEQ) {
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for (i = 0; i < nlocal; i++)
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if (attribute[i] != bound1) mask[i] |= bit;
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} else if (condition == BETWEEN) {
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for (i = 0; i < nlocal; i++)
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if (attribute[i] >= bound1 && attribute[i] <= bound2)
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mask[i] |= bit;
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}
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} else {
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if (condition == LT) {
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for (i = 0; i < nlocal; i++)
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if (tattribute[i] < bound1) mask[i] |= bit;
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} else if (condition == LE) {
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for (i = 0; i < nlocal; i++)
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if (tattribute[i] <= bound1) mask[i] |= bit;
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} else if (condition == GT) {
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for (i = 0; i < nlocal; i++)
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if (tattribute[i] > bound1) mask[i] |= bit;
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} else if (condition == GE) {
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for (i = 0; i < nlocal; i++)
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if (tattribute[i] >= bound1) mask[i] |= bit;
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} else if (condition == EQ) {
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for (i = 0; i < nlocal; i++)
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if (tattribute[i] == bound1) mask[i] |= bit;
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} else if (condition == NEQ) {
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for (i = 0; i < nlocal; i++)
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if (tattribute[i] != bound1) mask[i] |= bit;
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} else if (condition == BETWEEN) {
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for (i = 0; i < nlocal; i++)
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if (tattribute[i] >= bound1 && tattribute[i] <= bound2)
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mask[i] |= bit;
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}
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}
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// args = list of values
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} else {
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int *attribute = nullptr;
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tagint *tattribute = nullptr;
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if (category == TYPE) attribute = atom->type;
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else if (category == MOLECULE) tattribute = atom->molecule;
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else if (category == ID) tattribute = atom->tag;
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tagint start,stop,delta;
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for (int iarg = 2; iarg < narg; iarg++) {
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delta = 1;
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try {
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ValueTokenizer values(arg[iarg],":");
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start = values.next_tagint();
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if (utils::strmatch(arg[iarg],"^-?\\d+$")) {
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stop = start;
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} else if (utils::strmatch(arg[iarg],"^-?\\d+:-?\\d+$")) {
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stop = values.next_tagint();
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} else if (utils::strmatch(arg[iarg],"^-?\\d+:-?\\d+:\\d+$")) {
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stop = values.next_tagint();
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delta = values.next_tagint();
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} else throw TokenizerException("Syntax error","");
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} catch (TokenizerException &e) {
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error->all(FLERR,fmt::format("Incorrect range string "
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"'{}': {}",arg[iarg],e.what()));
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}
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if (delta < 1)
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error->all(FLERR,"Illegal range increment value");
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// add to group if attribute matches value or sequence
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if (attribute) {
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for (i = 0; i < nlocal; i++)
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if (attribute[i] >= start && attribute[i] <= stop &&
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(attribute[i]-start) % delta == 0) mask[i] |= bit;
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} else {
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for (i = 0; i < nlocal; i++)
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if (tattribute[i] >= start && tattribute[i] <= stop &&
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(tattribute[i]-start) % delta == 0) mask[i] |= bit;
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}
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}
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}
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// style = variable
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// add to group if atom-atyle variable is non-zero
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} else if (strcmp(arg[1],"variable") == 0) {
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int ivar = input->variable->find(arg[2]);
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if (ivar < 0) error->all(FLERR,"Variable name for group does not exist");
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if (!input->variable->atomstyle(ivar))
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error->all(FLERR,"Variable for group is invalid style");
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double *aflag;
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// aflag = evaluation of per-atom variable
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memory->create(aflag,nlocal,"group:aflag");
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input->variable->compute_atom(ivar,0,aflag,1,0);
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// add to group if per-atom variable evaluated to non-zero
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for (i = 0; i < nlocal; i++)
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if (aflag[i] != 0.0) mask[i] |= bit;
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memory->destroy(aflag);
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// style = include
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} else if (strcmp(arg[1],"include") == 0) {
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if (narg != 3) error->all(FLERR,"Illegal group command");
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if (strcmp(arg[2],"molecule") == 0) {
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if (!atom->molecule_flag)
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if ((category == MOLECULE) && (!atom->molecule_flag))
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error->all(FLERR,"Group command requires atom attribute molecule");
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add_molecules(igroup,bit);
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if ((category == ID) && (!atom->tag_enable))
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error->all(FLERR,"Group command requires atom IDs");
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// args = logical condition
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if (narg > 3 &&
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(strcmp(arg[2],"<") == 0 || strcmp(arg[2],">") == 0 ||
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strcmp(arg[2],"<=") == 0 || strcmp(arg[2],">=") == 0 ||
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strcmp(arg[2],"==") == 0 || strcmp(arg[2],"!=") == 0 ||
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strcmp(arg[2],"<>") == 0)) {
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int condition = -1;
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if (strcmp(arg[2],"<") == 0) condition = LT;
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else if (strcmp(arg[2],"<=") == 0) condition = LE;
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else if (strcmp(arg[2],">") == 0) condition = GT;
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else if (strcmp(arg[2],">=") == 0) condition = GE;
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else if (strcmp(arg[2],"==") == 0) condition = EQ;
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else if (strcmp(arg[2],"!=") == 0) condition = NEQ;
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else if (strcmp(arg[2],"<>") == 0) condition = BETWEEN;
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else error->all(FLERR,"Illegal group command");
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tagint bound1,bound2;
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bound1 = utils::tnumeric(FLERR,arg[3],false,lmp);
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bound2 = -1;
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if (condition == BETWEEN) {
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if (narg != 5) error->all(FLERR,"Illegal group command");
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bound2 = utils::tnumeric(FLERR,arg[4],false,lmp);
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} else if (narg != 4) error->all(FLERR,"Illegal group command");
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int *attribute = nullptr;
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tagint *tattribute = nullptr;
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if (category == TYPE) attribute = atom->type;
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else if (category == MOLECULE) tattribute = atom->molecule;
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else if (category == ID) tattribute = atom->tag;
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// add to group if meets condition
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if (attribute) {
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if (condition == LT) {
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for (i = 0; i < nlocal; i++)
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if (attribute[i] < bound1) mask[i] |= bit;
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} else if (condition == LE) {
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for (i = 0; i < nlocal; i++)
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if (attribute[i] <= bound1) mask[i] |= bit;
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} else if (condition == GT) {
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for (i = 0; i < nlocal; i++)
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if (attribute[i] > bound1) mask[i] |= bit;
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} else if (condition == GE) {
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for (i = 0; i < nlocal; i++)
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if (attribute[i] >= bound1) mask[i] |= bit;
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} else if (condition == EQ) {
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for (i = 0; i < nlocal; i++)
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if (attribute[i] == bound1) mask[i] |= bit;
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} else if (condition == NEQ) {
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for (i = 0; i < nlocal; i++)
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if (attribute[i] != bound1) mask[i] |= bit;
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} else if (condition == BETWEEN) {
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for (i = 0; i < nlocal; i++)
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if (attribute[i] >= bound1 && attribute[i] <= bound2)
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mask[i] |= bit;
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}
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} else {
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if (condition == LT) {
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for (i = 0; i < nlocal; i++)
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if (tattribute[i] < bound1) mask[i] |= bit;
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} else if (condition == LE) {
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for (i = 0; i < nlocal; i++)
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if (tattribute[i] <= bound1) mask[i] |= bit;
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} else if (condition == GT) {
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for (i = 0; i < nlocal; i++)
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if (tattribute[i] > bound1) mask[i] |= bit;
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} else if (condition == GE) {
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for (i = 0; i < nlocal; i++)
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if (tattribute[i] >= bound1) mask[i] |= bit;
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} else if (condition == EQ) {
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for (i = 0; i < nlocal; i++)
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if (tattribute[i] == bound1) mask[i] |= bit;
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} else if (condition == NEQ) {
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for (i = 0; i < nlocal; i++)
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if (tattribute[i] != bound1) mask[i] |= bit;
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} else if (condition == BETWEEN) {
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for (i = 0; i < nlocal; i++)
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if (tattribute[i] >= bound1 && tattribute[i] <= bound2)
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mask[i] |= bit;
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}
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}
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// args = list of values
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} else {
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int *attribute = nullptr;
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tagint *tattribute = nullptr;
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if (category == TYPE) attribute = atom->type;
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else if (category == MOLECULE) tattribute = atom->molecule;
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else if (category == ID) tattribute = atom->tag;
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tagint start,stop,delta;
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for (int iarg = 2; iarg < narg; iarg++) {
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delta = 1;
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try {
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ValueTokenizer values(arg[iarg],":");
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start = values.next_tagint();
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if (utils::strmatch(arg[iarg],"^-?\\d+$")) {
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stop = start;
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} else if (utils::strmatch(arg[iarg],"^-?\\d+:-?\\d+$")) {
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stop = values.next_tagint();
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} else if (utils::strmatch(arg[iarg],"^-?\\d+:-?\\d+:\\d+$")) {
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stop = values.next_tagint();
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delta = values.next_tagint();
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} else throw TokenizerException("Syntax error","");
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} catch (TokenizerException &e) {
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error->all(FLERR,fmt::format("Incorrect range string "
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"'{}': {}",arg[iarg],e.what()));
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}
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if (delta < 1)
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error->all(FLERR,"Illegal range increment value");
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// add to group if attribute matches value or sequence
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if (attribute) {
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for (i = 0; i < nlocal; i++)
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if (attribute[i] >= start && attribute[i] <= stop &&
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(attribute[i]-start) % delta == 0) mask[i] |= bit;
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} else {
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for (i = 0; i < nlocal; i++)
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if (tattribute[i] >= start && tattribute[i] <= stop &&
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(tattribute[i]-start) % delta == 0) mask[i] |= bit;
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}
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}
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}
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// style = variable
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// add to group if atom-atyle variable is non-zero
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} else if (strcmp(arg[1],"variable") == 0) {
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int ivar = input->variable->find(arg[2]);
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if (ivar < 0) error->all(FLERR,"Variable name for group does not exist");
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if (!input->variable->atomstyle(ivar))
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error->all(FLERR,"Variable for group is invalid style");
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double *aflag;
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// aflag = evaluation of per-atom variable
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memory->create(aflag,nlocal,"group:aflag");
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input->variable->compute_atom(ivar,0,aflag,1,0);
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// add to group if per-atom variable evaluated to non-zero
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for (i = 0; i < nlocal; i++)
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if (aflag[i] != 0.0) mask[i] |= bit;
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memory->destroy(aflag);
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// style = include
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} else if (strcmp(arg[1],"include") == 0) {
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if (narg != 3) error->all(FLERR,"Illegal group command");
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if (strcmp(arg[2],"molecule") == 0) {
|
||||
if (!atom->molecule_flag)
|
||||
error->all(FLERR,"Group command requires atom attribute molecule");
|
||||
|
||||
add_molecules(igroup,bit);
|
||||
|
||||
} else error->all(FLERR,"Illegal group command");
|
||||
|
||||
// style = subtract
|
||||
|
||||
} else if (strcmp(arg[1],"subtract") == 0) {
|
||||
|
||||
if (narg < 4) error->all(FLERR,"Illegal group command");
|
||||
|
||||
int length = narg-2;
|
||||
std::vector<int> list(length);
|
||||
|
||||
int jgroup;
|
||||
for (int iarg = 2; iarg < narg; iarg++) {
|
||||
jgroup = find(arg[iarg]);
|
||||
if (jgroup == -1) error->all(FLERR,"Group ID does not exist");
|
||||
if (dynamic[jgroup])
|
||||
error->all(FLERR,"Cannot subtract groups using a dynamic group");
|
||||
list[iarg-2] = jgroup;
|
||||
}
|
||||
|
||||
// add to group if in 1st group in list
|
||||
|
||||
int otherbit = bitmask[list[0]];
|
||||
|
||||
for (i = 0; i < nlocal; i++)
|
||||
if (mask[i] & otherbit) mask[i] |= bit;
|
||||
|
||||
// remove atoms if they are in any of the other groups
|
||||
// AND with inverse mask removes the atom from group
|
||||
|
||||
int inverse = inversemask[igroup];
|
||||
|
||||
for (int ilist = 1; ilist < length; ilist++) {
|
||||
otherbit = bitmask[list[ilist]];
|
||||
for (i = 0; i < nlocal; i++)
|
||||
if (mask[i] & otherbit) mask[i] &= inverse;
|
||||
}
|
||||
|
||||
// style = union
|
||||
|
||||
} else if (strcmp(arg[1],"union") == 0) {
|
||||
|
||||
if (narg < 3) error->all(FLERR,"Illegal group command");
|
||||
|
||||
int length = narg-2;
|
||||
std::vector<int> list(length);
|
||||
|
||||
int jgroup;
|
||||
for (int iarg = 2; iarg < narg; iarg++) {
|
||||
jgroup = find(arg[iarg]);
|
||||
if (jgroup == -1) error->all(FLERR,"Group ID does not exist");
|
||||
if (dynamic[jgroup])
|
||||
error->all(FLERR,"Cannot union groups using a dynamic group");
|
||||
list[iarg-2] = jgroup;
|
||||
}
|
||||
|
||||
// add to group if in any other group in list
|
||||
|
||||
int otherbit;
|
||||
|
||||
for (int ilist = 0; ilist < length; ilist++) {
|
||||
otherbit = bitmask[list[ilist]];
|
||||
for (i = 0; i < nlocal; i++)
|
||||
if (mask[i] & otherbit) mask[i] |= bit;
|
||||
}
|
||||
|
||||
// style = intersect
|
||||
|
||||
} else if (strcmp(arg[1],"intersect") == 0) {
|
||||
|
||||
if (narg < 4) error->all(FLERR,"Illegal group command");
|
||||
|
||||
int length = narg-2;
|
||||
std::vector<int> list(length);
|
||||
|
||||
int jgroup;
|
||||
for (int iarg = 2; iarg < narg; iarg++) {
|
||||
jgroup = find(arg[iarg]);
|
||||
if (jgroup == -1) error->all(FLERR,"Group ID does not exist");
|
||||
if (dynamic[jgroup])
|
||||
error->all(FLERR,"Cannot intersect groups using a dynamic group");
|
||||
list[iarg-2] = jgroup;
|
||||
}
|
||||
|
||||
// add to group if in all groups in list
|
||||
|
||||
int otherbit,ok,ilist;
|
||||
|
||||
for (i = 0; i < nlocal; i++) {
|
||||
ok = 1;
|
||||
for (ilist = 0; ilist < length; ilist++) {
|
||||
otherbit = bitmask[list[ilist]];
|
||||
if ((mask[i] & otherbit) == 0) ok = 0;
|
||||
}
|
||||
if (ok) mask[i] |= bit;
|
||||
}
|
||||
|
||||
// style = dynamic
|
||||
// create a new FixGroup to dynamically determine atoms in group
|
||||
|
||||
} else if (strcmp(arg[1],"dynamic") == 0) {
|
||||
|
||||
if (narg < 4) error->all(FLERR,"Illegal group command");
|
||||
if (strcmp(arg[0],arg[2]) == 0)
|
||||
error->all(FLERR,"Group dynamic cannot reference itself");
|
||||
if (find(arg[2]) < 0)
|
||||
error->all(FLERR,"Group dynamic parent group does not exist");
|
||||
if (igroup == 0) error->all(FLERR,"Group all cannot be made dynamic");
|
||||
|
||||
// if group is already dynamic, delete existing FixGroup
|
||||
|
||||
if (dynamic[igroup])
|
||||
modify->delete_fix(std::string("GROUP_") + names[igroup]);
|
||||
|
||||
dynamic[igroup] = 1;
|
||||
|
||||
std::string fixcmd = "GROUP_";
|
||||
fixcmd += fmt::format("{} {} GROUP",names[igroup],arg[2]);
|
||||
for (int i = 3; i < narg; i++) fixcmd += std::string(" ") + arg[i];
|
||||
modify->add_fix(fixcmd);
|
||||
|
||||
// style = static
|
||||
// remove dynamic FixGroup if necessary
|
||||
|
||||
} else if (strcmp(arg[1],"static") == 0) {
|
||||
|
||||
if (narg != 2) error->all(FLERR,"Illegal group command");
|
||||
|
||||
if (dynamic[igroup])
|
||||
modify->delete_fix(std::string("GROUP_") + names[igroup]);
|
||||
|
||||
dynamic[igroup] = 0;
|
||||
|
||||
// not a valid group style
|
||||
|
||||
} else error->all(FLERR,"Illegal group command");
|
||||
|
||||
// style = subtract
|
||||
|
||||
} else if (strcmp(arg[1],"subtract") == 0) {
|
||||
|
||||
if (narg < 4) error->all(FLERR,"Illegal group command");
|
||||
|
||||
int length = narg-2;
|
||||
std::vector<int> list(length);
|
||||
|
||||
int jgroup;
|
||||
for (int iarg = 2; iarg < narg; iarg++) {
|
||||
jgroup = find(arg[iarg]);
|
||||
if (jgroup == -1) error->all(FLERR,"Group ID does not exist");
|
||||
if (dynamic[jgroup])
|
||||
error->all(FLERR,"Cannot subtract groups using a dynamic group");
|
||||
list[iarg-2] = jgroup;
|
||||
} catch (LAMMPSException & e) {
|
||||
// undo created group in case of an error
|
||||
if (created) {
|
||||
delete [] names[igroup];
|
||||
names[igroup] = nullptr;
|
||||
ngroup--;
|
||||
}
|
||||
|
||||
// add to group if in 1st group in list
|
||||
|
||||
int otherbit = bitmask[list[0]];
|
||||
|
||||
for (i = 0; i < nlocal; i++)
|
||||
if (mask[i] & otherbit) mask[i] |= bit;
|
||||
|
||||
// remove atoms if they are in any of the other groups
|
||||
// AND with inverse mask removes the atom from group
|
||||
|
||||
int inverse = inversemask[igroup];
|
||||
|
||||
for (int ilist = 1; ilist < length; ilist++) {
|
||||
otherbit = bitmask[list[ilist]];
|
||||
for (i = 0; i < nlocal; i++)
|
||||
if (mask[i] & otherbit) mask[i] &= inverse;
|
||||
}
|
||||
|
||||
// style = union
|
||||
|
||||
} else if (strcmp(arg[1],"union") == 0) {
|
||||
|
||||
if (narg < 3) error->all(FLERR,"Illegal group command");
|
||||
|
||||
int length = narg-2;
|
||||
std::vector<int> list(length);
|
||||
|
||||
int jgroup;
|
||||
for (int iarg = 2; iarg < narg; iarg++) {
|
||||
jgroup = find(arg[iarg]);
|
||||
if (jgroup == -1) error->all(FLERR,"Group ID does not exist");
|
||||
if (dynamic[jgroup])
|
||||
error->all(FLERR,"Cannot union groups using a dynamic group");
|
||||
list[iarg-2] = jgroup;
|
||||
}
|
||||
|
||||
// add to group if in any other group in list
|
||||
|
||||
int otherbit;
|
||||
|
||||
for (int ilist = 0; ilist < length; ilist++) {
|
||||
otherbit = bitmask[list[ilist]];
|
||||
for (i = 0; i < nlocal; i++)
|
||||
if (mask[i] & otherbit) mask[i] |= bit;
|
||||
}
|
||||
|
||||
// style = intersect
|
||||
|
||||
} else if (strcmp(arg[1],"intersect") == 0) {
|
||||
|
||||
if (narg < 4) error->all(FLERR,"Illegal group command");
|
||||
|
||||
int length = narg-2;
|
||||
std::vector<int> list(length);
|
||||
|
||||
int jgroup;
|
||||
for (int iarg = 2; iarg < narg; iarg++) {
|
||||
jgroup = find(arg[iarg]);
|
||||
if (jgroup == -1) error->all(FLERR,"Group ID does not exist");
|
||||
if (dynamic[jgroup])
|
||||
error->all(FLERR,"Cannot intersect groups using a dynamic group");
|
||||
list[iarg-2] = jgroup;
|
||||
}
|
||||
|
||||
// add to group if in all groups in list
|
||||
|
||||
int otherbit,ok,ilist;
|
||||
|
||||
for (i = 0; i < nlocal; i++) {
|
||||
ok = 1;
|
||||
for (ilist = 0; ilist < length; ilist++) {
|
||||
otherbit = bitmask[list[ilist]];
|
||||
if ((mask[i] & otherbit) == 0) ok = 0;
|
||||
}
|
||||
if (ok) mask[i] |= bit;
|
||||
}
|
||||
|
||||
// style = dynamic
|
||||
// create a new FixGroup to dynamically determine atoms in group
|
||||
|
||||
} else if (strcmp(arg[1],"dynamic") == 0) {
|
||||
|
||||
if (narg < 4) error->all(FLERR,"Illegal group command");
|
||||
if (strcmp(arg[0],arg[2]) == 0)
|
||||
error->all(FLERR,"Group dynamic cannot reference itself");
|
||||
if (find(arg[2]) < 0)
|
||||
error->all(FLERR,"Group dynamic parent group does not exist");
|
||||
if (igroup == 0) error->all(FLERR,"Group all cannot be made dynamic");
|
||||
|
||||
// if group is already dynamic, delete existing FixGroup
|
||||
|
||||
if (dynamic[igroup])
|
||||
modify->delete_fix(std::string("GROUP_") + names[igroup]);
|
||||
|
||||
dynamic[igroup] = 1;
|
||||
|
||||
std::string fixcmd = "GROUP_";
|
||||
fixcmd += fmt::format("{} {} GROUP",names[igroup],arg[2]);
|
||||
for (int i = 3; i < narg; i++) fixcmd += std::string(" ") + arg[i];
|
||||
modify->add_fix(fixcmd);
|
||||
|
||||
// style = static
|
||||
// remove dynamic FixGroup if necessary
|
||||
|
||||
} else if (strcmp(arg[1],"static") == 0) {
|
||||
|
||||
if (narg != 2) error->all(FLERR,"Illegal group command");
|
||||
|
||||
if (dynamic[igroup])
|
||||
modify->delete_fix(std::string("GROUP_") + names[igroup]);
|
||||
|
||||
dynamic[igroup] = 0;
|
||||
|
||||
// not a valid group style
|
||||
|
||||
} else error->all(FLERR,"Illegal group command");
|
||||
throw e;
|
||||
}
|
||||
|
||||
// print stats for changed group
|
||||
|
||||
|
||||
@ -297,7 +297,7 @@ TEST_F(GroupTest, Dynamic)
|
||||
command("group grow delete");
|
||||
command("variable ramp equal step");
|
||||
END_HIDE_OUTPUT();
|
||||
ASSERT_EQ(group->ngroup, 4);
|
||||
ASSERT_EQ(group->ngroup, 3);
|
||||
|
||||
TEST_FAILURE(".*ERROR: Group dynamic cannot reference itself.*",
|
||||
command("group half dynamic half region top"););
|
||||
|
||||
Reference in New Issue
Block a user