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Merge remote-tracking branch 'lammps-ro/master' into lammps-icms

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Resolved Conflicts:
	doc/Manual.txt
	doc/dump.txt
	doc/kspace_modify.txt
	src/STUBS/mpi.c
	src/STUBS/mpi.h
	src/USER-OMP/respa_omp.cpp
	src/respa.cpp
This commit is contained in:
Axel Kohlmeyer
2014-01-23 12:11:26 -05:00
parent 9abe0cc5e1 1bc6cf2260
commit 979c5746a0
99 changed files with 1289 additions and 504 deletions
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13
src/variable.cpp
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@ -3534,6 +3534,7 @@ void Variable::atom_vector(char *word, Tree **tree,
newtree->barray = (bigint *) atom->tag;
}
newtree->nstride = 1;
} else if (strcmp(word,"mass") == 0) {
if (atom->rmass) {
newtree->nstride = 1;
@ -3542,17 +3543,25 @@ void Variable::atom_vector(char *word, Tree **tree,
newtree->type = TYPEARRAY;
newtree->array = atom->mass;
}
} else if (strcmp(word,"type") == 0) {
newtree->type = INTARRAY;
newtree->nstride = 1;
newtree->iarray = atom->type;
} else if (strcmp(word,"mol") == 0) {
if (!atom->molecule_flag)
error->one(FLERR,"Variable uses atom property that isn't allocated");
newtree->type = INTARRAY;
if (sizeof(tagint) == sizeof(smallint)) {
newtree->type = INTARRAY;
newtree->iarray = atom->molecule;
} else {
newtree->type = BIGINTARRAY;
newtree->barray = (bigint *) atom->molecule;
}
newtree->nstride = 1;
newtree->iarray = atom->molecule;
}
else if (strcmp(word,"x") == 0) newtree->array = &atom->x[0][0];
else if (strcmp(word,"y") == 0) newtree->array = &atom->x[0][1];
else if (strcmp(word,"z") == 0) newtree->array = &atom->x[0][2];