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give atom style variables access to "radius" property. add check for charge.

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This commit is contained in:
Axel Kohlmeyer
2023-04-03 19:08:10 -04:00
parent dfd16c95ff
commit e0f5215414
2 changed files with 15 additions and 7 deletions
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2
doc/src/variable.rst
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@ -69,7 +69,7 @@ Syntax
special functions = sum(x), min(x), max(x), ave(x), trap(x), slope(x), gmask(x), rmask(x), grmask(x,y), next(x), is_file(name), is_os(name), extract_setting(name), label2type(kind,label) special functions = sum(x), min(x), max(x), ave(x), trap(x), slope(x), gmask(x), rmask(x), grmask(x,y), next(x), is_file(name), is_os(name), extract_setting(name), label2type(kind,label)
feature functions = is_active(category,feature), is_available(category,feature), is_defined(category,id) feature functions = is_active(category,feature), is_available(category,feature), is_defined(category,id)
atom value = id[i], mass[i], type[i], mol[i], x[i], y[i], z[i], vx[i], vy[i], vz[i], fx[i], fy[i], fz[i], q[i] atom value = id[i], mass[i], type[i], mol[i], x[i], y[i], z[i], vx[i], vy[i], vz[i], fx[i], fy[i], fz[i], q[i]
atom vector = id, mass, type, mol, x, y, z, vx, vy, vz, fx, fy, fz, q atom vector = id, mass, type, mol, radius, q, x, y, z, vx, vy, vz, fx, fy, fz
compute references = c_ID, c_ID[i], c_ID[i][j], C_ID, C_ID[i] compute references = c_ID, c_ID[i], c_ID[i][j], C_ID, C_ID[i]
fix references = f_ID, f_ID[i], f_ID[i][j], F_ID, F_ID[i] fix references = f_ID, f_ID[i], f_ID[i][j], F_ID, F_ID[i]
variable references = v_name, v_name[i] variable references = v_name, v_name[i]

20
src/variable.cpp
View File

@ -4563,6 +4563,7 @@ int Variable::is_atom_vector(char *word)
if (strcmp(word,"id") == 0) return 1; if (strcmp(word,"id") == 0) return 1;
if (strcmp(word,"mass") == 0) return 1; if (strcmp(word,"mass") == 0) return 1;
if (strcmp(word,"type") == 0) return 1; if (strcmp(word,"type") == 0) return 1;
if (strcmp(word,"radius") == 0) return 1;
if (strcmp(word,"mol") == 0) return 1; if (strcmp(word,"mol") == 0) return 1;
if (strcmp(word,"x") == 0) return 1; if (strcmp(word,"x") == 0) return 1;
if (strcmp(word,"y") == 0) return 1; if (strcmp(word,"y") == 0) return 1;
@ -4621,7 +4622,7 @@ void Variable::atom_vector(char *word, Tree **tree, Tree **treestack, int &ntree
} else if (strcmp(word,"mol") == 0) { } else if (strcmp(word,"mol") == 0) {
if (!atom->molecule_flag) if (!atom->molecule_flag)
error->one(FLERR,"Variable uses atom property that isn't allocated"); error->one(FLERR,"Variable uses atom property 'mol' that isn't allocated");
if (sizeof(tagint) == sizeof(smallint)) { if (sizeof(tagint) == sizeof(smallint)) {
newtree->type = INTARRAY; newtree->type = INTARRAY;
newtree->iarray = (int *) atom->molecule; newtree->iarray = (int *) atom->molecule;
@ -4630,6 +4631,18 @@ void Variable::atom_vector(char *word, Tree **tree, Tree **treestack, int &ntree
newtree->barray = (bigint *) atom->molecule; newtree->barray = (bigint *) atom->molecule;
} }
newtree->nstride = 1; newtree->nstride = 1;
} else if (strcmp(word,"radius") == 0) {
if (!atom->radius_flag)
error->one(FLERR,"Variable uses atom property 'radius' that isn't allocated");
newtree->array = atom->radius;
newtree->nstride = 1;
} else if (strcmp(word,"q") == 0) {
if (!atom->q_flag)
error->one(FLERR,"Variable uses atom property 'q' that isn't allocated");
newtree->array = atom->q;
newtree->nstride = 1;
} }
else if (strcmp(word,"x") == 0) newtree->array = &atom->x[0][0]; else if (strcmp(word,"x") == 0) newtree->array = &atom->x[0][0];
@ -4641,11 +4654,6 @@ void Variable::atom_vector(char *word, Tree **tree, Tree **treestack, int &ntree
else if (strcmp(word,"fx") == 0) newtree->array = &atom->f[0][0]; else if (strcmp(word,"fx") == 0) newtree->array = &atom->f[0][0];
else if (strcmp(word,"fy") == 0) newtree->array = &atom->f[0][1]; else if (strcmp(word,"fy") == 0) newtree->array = &atom->f[0][1];
else if (strcmp(word,"fz") == 0) newtree->array = &atom->f[0][2]; else if (strcmp(word,"fz") == 0) newtree->array = &atom->f[0][2];
else if (strcmp(word,"q") == 0) {
newtree->nstride = 1;
newtree->array = atom->q;
}
} }
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------