Enable definition of cone region using equal variables
This commit is contained in:
Evangelos Voyiatzis
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GitHub
GitHub
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f641d88f86
commit
1300999c22
@ -19,17 +19,22 @@
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#include "domain.h"
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#include "error.h"
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#include "input.h"
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#include "variable.h"
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#include <cmath>
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#include <cstring>
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using namespace LAMMPS_NS;
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enum { CONSTANT, VARIABLE };
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static constexpr double BIG = 1.0e20;
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/* ---------------------------------------------------------------------- */
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RegCone::RegCone(LAMMPS *lmp, int narg, char **arg) : Region(lmp, narg, arg), lo(0.0), hi(0.0)
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RegCone::RegCone(LAMMPS *lmp, int narg, char **arg) : Region(lmp, narg, arg), lo(0.0), hi(0.0),
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c1str(nullptr), c2str(nullptr), rlostr(nullptr), rhistr(nullptr), lostr(nullptr), histr(nullptr)
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{
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options(narg - 9, &arg[9]);
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@ -44,22 +49,133 @@ RegCone::RegCone(LAMMPS *lmp, int narg, char **arg) : Region(lmp, narg, arg), lo
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axis = arg[2][0];
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if (axis == 'x') {
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c1 = yscale * utils::numeric(FLERR, arg[3], false, lmp);
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c2 = zscale * utils::numeric(FLERR, arg[4], false, lmp);
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radiuslo = yscale * utils::numeric(FLERR, arg[5], false, lmp);
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radiushi = yscale * utils::numeric(FLERR, arg[6], false, lmp);
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if (utils::strmatch(arg[3], "^v_")) {
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c1str = utils::strdup(arg[3] + 2);
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c1 = 0.0;
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c1style = VARIABLE;
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varshape = 1;
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} else {
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c1 = yscale * utils::numeric(FLERR, arg[3], false, lmp);
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c1style = CONSTANT;
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}
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if (utils::strmatch(arg[4], "^v_")) {
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c2str = utils::strdup(arg[4] + 2);
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c2 = 0.0;
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c2style = VARIABLE;
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varshape = 1;
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} else {
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c2 = zscale * utils::numeric(FLERR, arg[4], false, lmp);
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c2style = CONSTANT;
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}
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if (utils::strmatch(arg[5], "^v_")) {
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rlostr = utils::strdup(arg[5] + 2);
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radiuslo = 0.0;
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rlostyle = VARIABLE;
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varshape = 1;
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} else {
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radiuslo = yscale * utils::numeric(FLERR, arg[5], false, lmp);
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rlostyle = CONSTANT;
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}
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if (utils::strmatch(arg[6], "^v_")) {
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rhistr = utils::strdup(arg[6] + 2);
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radiushi = 0.0;
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rhistyle = VARIABLE;
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varshape = 1;
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} else {
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radiushi = yscale * utils::numeric(FLERR, arg[6], false, lmp);
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rhistyle = CONSTANT;
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}
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} else if (axis == 'y') {
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c1 = xscale * utils::numeric(FLERR, arg[3], false, lmp);
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c2 = zscale * utils::numeric(FLERR, arg[4], false, lmp);
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radiuslo = xscale * utils::numeric(FLERR, arg[5], false, lmp);
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radiushi = xscale * utils::numeric(FLERR, arg[6], false, lmp);
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if (utils::strmatch(arg[3], "^v_")) {
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c1str = utils::strdup(arg[3] + 2);
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c1 = 0.0;
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c1style = VARIABLE;
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varshape = 1;
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} else {
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c1 = xscale * utils::numeric(FLERR, arg[3], false, lmp);
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c1style = CONSTANT;
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}
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if (utils::strmatch(arg[4], "^v_")) {
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c2str = utils::strdup(arg[4] + 2);
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c2 = 0.0;
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c2style = VARIABLE;
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varshape = 1;
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} else {
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c2 = zscale * utils::numeric(FLERR, arg[4], false, lmp);
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c2style = CONSTANT;
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}
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if (utils::strmatch(arg[5], "^v_")) {
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rlostr = utils::strdup(arg[5] + 2);
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radiuslo = 0.0;
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rlostyle = VARIABLE;
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varshape = 1;
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} else {
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radiuslo = xscale * utils::numeric(FLERR, arg[5], false, lmp);
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rlostyle = CONSTANT;
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}
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if (utils::strmatch(arg[6], "^v_")) {
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rhistr = utils::strdup(arg[6] + 2);
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radiushi = 0.0;
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rhistyle = VARIABLE;
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varshape = 1;
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} else {
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radiushi = xscale * utils::numeric(FLERR, arg[6], false, lmp);
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rhistyle = CONSTANT;
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}
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} else if (axis == 'z') {
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c1 = xscale * utils::numeric(FLERR, arg[3], false, lmp);
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c2 = yscale * utils::numeric(FLERR, arg[4], false, lmp);
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radiuslo = xscale * utils::numeric(FLERR, arg[5], false, lmp);
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radiushi = xscale * utils::numeric(FLERR, arg[6], false, lmp);
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if (utils::strmatch(arg[3], "^v_")) {
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c1str = utils::strdup(arg[3] + 2);
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c1 = 0.0;
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c1style = VARIABLE;
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varshape = 1;
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} else {
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c1 = xscale * utils::numeric(FLERR, arg[3], false, lmp);
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c1style = CONSTANT;
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}
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if (utils::strmatch(arg[4], "^v_")) {
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c2str = utils::strdup(arg[4] + 2);
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c2 = 0.0;
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c2style = VARIABLE;
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varshape = 1;
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} else {
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c2 = yscale * utils::numeric(FLERR, arg[4], false, lmp);
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c2style = CONSTANT;
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}
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if (utils::strmatch(arg[5], "^v_")) {
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rlostr = utils::strdup(arg[5] + 2);
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radiuslo = 0.0;
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rlostyle = VARIABLE;
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varshape = 1;
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} else {
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radiuslo = xscale * utils::numeric(FLERR, arg[5], false, lmp);
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rlostyle = CONSTANT;
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}
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if (utils::strmatch(arg[6], "^v_")) {
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rhistr = utils::strdup(arg[6] + 2);
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radiushi = 0.0;
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rhistyle = VARIABLE;
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varshape = 1;
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} else {
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radiushi = xscale * utils::numeric(FLERR, arg[6], false, lmp);
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rhistyle = CONSTANT;
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}
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}
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lostyle = CONSTANT;
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if (strcmp(arg[7], "INF") == 0 || strcmp(arg[7], "EDGE") == 0) {
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if (domain->box_exist == 0)
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error->all(FLERR, "Cannot use region INF or EDGE when box does not exist");
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@ -87,6 +203,11 @@ RegCone::RegCone(LAMMPS *lmp, int narg, char **arg) : Region(lmp, narg, arg), lo
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else
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lo = domain->boxlo_bound[2];
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}
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} else if (utils::strmatch(arg[7], "^v_")) {
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lostr = utils::strdup(arg[7] + 2);
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lo = 0.0;
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lostyle = VARIABLE;
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varshape = 1;
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} else {
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if (axis == 'x') lo = xscale * utils::numeric(FLERR, arg[7], false, lmp);
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if (axis == 'y') lo = yscale * utils::numeric(FLERR, arg[7], false, lmp);
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@ -119,26 +240,32 @@ RegCone::RegCone(LAMMPS *lmp, int narg, char **arg) : Region(lmp, narg, arg), lo
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else
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hi = domain->boxhi_bound[2];
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}
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} else if (utils::strmatch(arg[8], "^v_")) {
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histr = utils::strdup(arg[8] + 2);
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hi = 0.0;
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histyle = VARIABLE;
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varshape = 1;
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} else {
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if (axis == 'x') hi = xscale * utils::numeric(FLERR, arg[8], false, lmp);
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if (axis == 'y') hi = yscale * utils::numeric(FLERR, arg[8], false, lmp);
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if (axis == 'z') hi = zscale * utils::numeric(FLERR, arg[8], false, lmp);
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}
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if (varshape) {
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variable_check();
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RegCone::shape_update();
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}
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// error check
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if (radiuslo < 0.0) error->all(FLERR, "Illegal radius in region cone command");
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if (radiushi < 0.0) error->all(FLERR, "Illegal radius in region cone command");
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if (radiuslo == 0.0 && radiushi == 0.0)
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error->all(FLERR, "Illegal radius in region cone command");
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if (hi == lo) error->all(FLERR, "Illegal cone length in region cone command");
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if (hi <= lo) error->all(FLERR, "Illegal cone length in region cone command");
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// extent of cone
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if (radiuslo > radiushi)
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maxradius = radiuslo;
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else
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maxradius = radiushi;
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maxradius = ( (radiuslo > radiushi) ? radiuslo : radiushi);
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if (interior) {
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bboxflag = 1;
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@ -174,10 +301,7 @@ RegCone::RegCone(LAMMPS *lmp, int narg, char **arg) : Region(lmp, narg, arg), lo
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cmax = 3;
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contact = new Contact[cmax];
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if (interior)
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tmax = 2;
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else
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tmax = 1;
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tmax = (interior ? 2 : 1);
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}
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/* ---------------------------------------------------------------------- */
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@ -187,6 +311,14 @@ RegCone::~RegCone()
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delete[] contact;
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}
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/* ---------------------------------------------------------------------- */
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void RegCone::init()
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{
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Region::init();
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if (varshape) variable_check();
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}
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/* ----------------------------------------------------------------------
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inside = 1 if x,y,z is inside or on surface
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inside = 0 if x,y,z is outside and not on surface
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@ -622,6 +754,101 @@ int RegCone::surface_exterior(double *x, double cutoff)
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}
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}
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/* ----------------------------------------------------------------------
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change region shape via variable evaluation
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------------------------------------------------------------------------- */
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void RegCone::shape_update()
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{
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if (c1style == VARIABLE) c1 = input->variable->compute_equal(c1var);
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if (c2style == VARIABLE) c2 = input->variable->compute_equal(c2var);
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if (rlostyle == VARIABLE) {
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radiuslo = input->variable->compute_equal(rlovar);
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if (radiuslo < 0.0) error->one(FLERR, "Variable evaluation in region gave bad value");
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}
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if (rhistyle == VARIABLE) {
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radiushi = input->variable->compute_equal(rhivar);
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if (radiushi < 0.0) error->one(FLERR, "Variable evaluation in region gave bad value");
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}
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if (lostyle == VARIABLE) lo = input->variable->compute_equal(lovar);
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if (histyle == VARIABLE) hi = input->variable->compute_equal(hivar);
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if (radiuslo == 0.0 && radiushi == 0.0)
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error->all(FLERR, "dtion in region gave bad value");
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if (axis == 'x') {
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if (c1style == VARIABLE) c1 *= yscale;
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if (c2style == VARIABLE) c2 *= zscale;
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if (rlostyle == VARIABLE) radiuslo *= yscale;
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if (rhistyle == VARIABLE) radiushi *= yscale;
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if (lostyle == VARIABLE) lo *= xscale;
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if (histyle == VARIABLE) hi *= xscale;
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} else if (axis == 'y') {
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if (c1style == VARIABLE) c1 *= xscale;
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if (c2style == VARIABLE) c2 *= zscale;
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if (rlostyle == VARIABLE) radiuslo *= xscale;
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if (rhistyle == VARIABLE) radiushi *= xscale;
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if (lostyle == VARIABLE) lo *= yscale;
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if (histyle == VARIABLE) hi *= yscale;
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} else {
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if (c1style == VARIABLE) c1 *= xscale;
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if (c2style == VARIABLE) c2 *= yscale;
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if (rlostyle == VARIABLE) radiuslo *= xscale;
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if (rhistyle == VARIABLE) radiushi *= xscale;
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if (lostyle == VARIABLE) lo *= zscale;
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if (histyle == VARIABLE) hi *= zscale;
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}
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}
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/* ----------------------------------------------------------------------
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error check on existence of variable
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------------------------------------------------------------------------- */
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void RegCone::variable_check()
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{
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if (c1style == VARIABLE) {
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c1var = input->variable->find(c1str);
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if (c1var < 0) error->all(FLERR, "Variable {} for region cone does not exist", c1str);
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if (!input->variable->equalstyle(c1var))
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error->all(FLERR, "Variable {} for region cone is invalid style", c1str);
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}
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if (c2style == VARIABLE) {
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c2var = input->variable->find(c2str);
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if (c2var < 0) error->all(FLERR, "Variable {} for region cone does not exist", c2str);
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if (!input->variable->equalstyle(c2var))
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error->all(FLERR, "Variable {} for region cone is invalid style", c2str);
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}
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if (rlostyle == VARIABLE) {
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rlovar = input->variable->find(rlostr);
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if (rlovar < 0) error->all(FLERR, "Variable {} for region cone does not exist", rlostr);
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if (!input->variable->equalstyle(rlovar))
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error->all(FLERR, "Variable {} for region cone is invalid style", rlostr);
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}
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if (rhistyle == VARIABLE) {
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rhivar = input->variable->find(rhistr);
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if (rhivar < 0) error->all(FLERR, "Variable {} for region cone does not exist", rhistr);
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if (!input->variable->equalstyle(rhivar))
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error->all(FLERR, "Variable {} for region cone is invalid style", rhistr);
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}
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if (lostyle == VARIABLE) {
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lovar = input->variable->find(lostr);
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if (lovar < 0) error->all(FLERR, "Variable {} for region cone does not exist", lostr);
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if (!input->variable->equalstyle(lovar))
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error->all(FLERR, "Variable {} for region cone is invalid style", lostr);
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}
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if (histyle == VARIABLE) {
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hivar = input->variable->find(histr);
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if (hivar < 0) error->all(FLERR, "Variable {} for region cone does not exist", histr);
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if (!input->variable->equalstyle(hivar))
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error->all(FLERR, "Variable {} for region cone is invalid style", histr);
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}
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}
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/* ---------------------------------------------------------------------- */
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double RegCone::closest(double *x, double *near, double *nearest, double dsq)
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