git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14220 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
@ -11,11 +11,11 @@
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#include "mpi.h"
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#include "math.h"
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#include "stdio.h"
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#include "string.h"
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#include "stdlib.h"
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#include <mpi.h>
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#include <math.h>
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#include <stdio.h>
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#include <string.h>
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#include <stdlib.h>
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#include "group.h"
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#include "domain.h"
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#include "atom.h"
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@ -204,7 +204,7 @@ void Group::assign(int narg, char **arg)
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else if (strcmp(arg[1],"id") == 0) category = ID;
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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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@ -220,7 +220,7 @@ void Group::assign(int narg, char **arg)
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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 = force->tnumeric(FLERR,arg[3]);
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bound2 = -1;
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@ -240,22 +240,22 @@ void Group::assign(int narg, char **arg)
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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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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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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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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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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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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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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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@ -264,22 +264,22 @@ void Group::assign(int narg, char **arg)
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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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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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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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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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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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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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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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@ -289,24 +289,24 @@ void Group::assign(int narg, char **arg)
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}
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// args = list of values
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} else {
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int *attribute = NULL;
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tagint *tattribute = NULL;
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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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char *ptr;
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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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if (strchr(arg[iarg],':')) {
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ptr = strtok(arg[iarg],":");
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start = force->tnumeric(FLERR,ptr);
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ptr = strtok(NULL,":");
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stop = force->tnumeric(FLERR,ptr);
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ptr = strtok(arg[iarg],":");
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start = force->tnumeric(FLERR,ptr);
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ptr = strtok(NULL,":");
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stop = force->tnumeric(FLERR,ptr);
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ptr = strtok(NULL,":");
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if (ptr) delta = force->tnumeric(FLERR,ptr);
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} else {
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@ -316,7 +316,7 @@ void Group::assign(int narg, char **arg)
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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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@ -340,7 +340,7 @@ void Group::assign(int narg, char **arg)
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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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@ -358,7 +358,7 @@ void Group::assign(int narg, char **arg)
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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 (strcmp(arg[2],"molecule") != 0)
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error->all(FLERR,"Illegal group command");
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add_molecules(igroup,bit);
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@ -376,7 +376,7 @@ void Group::assign(int narg, char **arg)
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for (int iarg = 2; iarg < narg; iarg++) {
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jgroup = find(arg[iarg]);
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if (jgroup == -1) error->all(FLERR,"Group ID does not exist");
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if (dynamic[jgroup])
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if (dynamic[jgroup])
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error->all(FLERR,"Cannot subtract groups using a dynamic group");
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list[iarg-2] = jgroup;
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}
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@ -414,7 +414,7 @@ void Group::assign(int narg, char **arg)
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for (int iarg = 2; iarg < narg; iarg++) {
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jgroup = find(arg[iarg]);
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if (jgroup == -1) error->all(FLERR,"Group ID does not exist");
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if (dynamic[jgroup])
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if (dynamic[jgroup])
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error->all(FLERR,"Cannot union groups using a dynamic group");
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list[iarg-2] = jgroup;
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}
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@ -444,7 +444,7 @@ void Group::assign(int narg, char **arg)
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for (int iarg = 2; iarg < narg; iarg++) {
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jgroup = find(arg[iarg]);
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if (jgroup == -1) error->all(FLERR,"Group ID does not exist");
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if (dynamic[jgroup])
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if (dynamic[jgroup])
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error->all(FLERR,"Cannot intersect groups using a dynamic group");
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list[iarg-2] = jgroup;
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}
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@ -470,9 +470,9 @@ void Group::assign(int narg, char **arg)
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} else if (strcmp(arg[1],"dynamic") == 0) {
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if (narg < 4) error->all(FLERR,"Illegal group command");
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if (strcmp(arg[0],arg[2]) == 0)
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if (strcmp(arg[0],arg[2]) == 0)
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error->all(FLERR,"Group dynamic cannot reference itself");
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if (find(arg[2]) < 0)
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if (find(arg[2]) < 0)
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error->all(FLERR,"Group dynamic parent group does not exist");
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if (igroup == 0) error->all(FLERR,"Group all cannot be made dynamic");
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@ -537,7 +537,7 @@ void Group::assign(int narg, char **arg)
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if (screen) fprintf(screen,"dynamic group %s defined\n",names[igroup]);
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if (logfile) fprintf(logfile,"dynamic group %s defined\n",names[igroup]);
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} else {
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if (screen)
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if (screen)
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fprintf(screen,"%.15g atoms in group %s\n",all,names[igroup]);
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if (logfile)
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fprintf(logfile,"%.15g atoms in group %s\n",all,names[igroup]);
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