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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@781 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2007-08-07 13:44:22 +00:00
parent 5c09d455db
commit 186aec6b7e
4 changed files with 82 additions and 57 deletions
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25
src/fix_deposit.cpp
View File

@ -58,14 +58,12 @@ FixDeposit::FixDeposit(LAMMPS *lmp, int narg, char **arg) :
options(narg-7,&arg[7]); options(narg-7,&arg[7]);
// error check on region // error check on region and its extent being inside simulation box
if (iregion == -1) error->all("Must specify a region in fix deposit"); if (iregion == -1) error->all("Must specify a region in fix deposit");
if (domain->regions[iregion]->interior == 0) if (domain->regions[iregion]->interior == 0)
error->all("Must use region with side = in with fix deposit"); error->all("Must use region with side = in with fix deposit");
// store extent of region
xlo = domain->regions[iregion]->extent_xlo; xlo = domain->regions[iregion]->extent_xlo;
xhi = domain->regions[iregion]->extent_xhi; xhi = domain->regions[iregion]->extent_xhi;
ylo = domain->regions[iregion]->extent_ylo; ylo = domain->regions[iregion]->extent_ylo;
@ -73,6 +71,18 @@ FixDeposit::FixDeposit(LAMMPS *lmp, int narg, char **arg) :
zlo = domain->regions[iregion]->extent_zlo; zlo = domain->regions[iregion]->extent_zlo;
zhi = domain->regions[iregion]->extent_zhi; zhi = domain->regions[iregion]->extent_zhi;
if (domain->triclinic == 0) {
if (xlo < domain->boxlo[0] || xhi > domain->boxhi[0] ||
ylo < domain->boxlo[1] || yhi > domain->boxhi[1] ||
zlo < domain->boxlo[2] || zhi > domain->boxhi[2])
error->all("Deposition region extends outside simulation box");
} else {
if (xlo < domain->boxlo_bound[0] || xhi > domain->boxhi_bound[0] ||
ylo < domain->boxlo_bound[1] || yhi > domain->boxhi_bound[1] ||
zlo < domain->boxlo_bound[2] || zhi > domain->boxhi_bound[2])
error->all("Deposition region extends outside simulation box");
}
// setup scaling // setup scaling
if (scaleflag && domain->lattice == NULL) if (scaleflag && domain->lattice == NULL)
@ -106,15 +116,6 @@ FixDeposit::FixDeposit(LAMMPS *lmp, int narg, char **arg) :
vzlo *= zscale; vzlo *= zscale;
vzhi *= zscale; vzhi *= zscale;
// store extent of region
xlo = domain->regions[iregion]->extent_xlo;
xhi = domain->regions[iregion]->extent_xhi;
ylo = domain->regions[iregion]->extent_ylo;
yhi = domain->regions[iregion]->extent_yhi;
zlo = domain->regions[iregion]->extent_zlo;
zhi = domain->regions[iregion]->extent_zhi;
// random number generator, same for all procs // random number generator, same for all procs
random = new RanPark(lmp,seed); random = new RanPark(lmp,seed);

44
src/region_block.cpp
View File

@ -19,51 +19,59 @@
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
#define BIG 1.0e20
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
RegBlock::RegBlock(LAMMPS *lmp, int narg, char **arg) : Region(lmp, narg, arg) RegBlock::RegBlock(LAMMPS *lmp, int narg, char **arg) : Region(lmp, narg, arg)
{ {
options(narg-8,&arg[8]); options(narg-8,&arg[8]);
if (strcmp(arg[2],"INF") == 0) { if (strcmp(arg[2],"INF") == 0 || strcmp(arg[2],"EDGE") == 0) {
if (domain->box_exist == 0) if (domain->box_exist == 0)
error->all("Cannot use region INF when box does not exist"); error->all("Cannot use region INF or EDGE when box does not exist");
if (domain->triclinic == 0) xlo = domain->boxlo[0]; if (strcmp(arg[2],"INF") == 0) xlo = -BIG;
else if (domain->triclinic == 0) xlo = domain->boxlo[0];
else xlo = domain->boxlo_bound[0]; else xlo = domain->boxlo_bound[0];
} else xlo = xscale*atof(arg[2]); } else xlo = xscale*atof(arg[2]);
if (strcmp(arg[3],"INF") == 0) { if (strcmp(arg[3],"INF") == 0 || strcmp(arg[3],"EDGE") == 0) {
if (domain->box_exist == 0) if (domain->box_exist == 0)
error->all("Cannot use region INF when box does not exist"); error->all("Cannot use region INF or EDGE when box does not exist");
if (domain->triclinic == 0) xhi = domain->boxhi[0]; if (strcmp(arg[3],"INF") == 0) xhi = BIG;
else if (domain->triclinic == 0) xhi = domain->boxhi[0];
else xhi = domain->boxhi_bound[0]; else xhi = domain->boxhi_bound[0];
} else xhi = xscale*atof(arg[3]); } else xhi = xscale*atof(arg[3]);
if (strcmp(arg[4],"INF") == 0) { if (strcmp(arg[4],"INF") == 0 || strcmp(arg[4],"EDGE") == 0) {
if (domain->box_exist == 0) if (domain->box_exist == 0)
error->all("Cannot use region INF when box does not exist"); error->all("Cannot use region INF or EDGE when box does not exist");
if (domain->triclinic == 0) ylo = domain->boxlo[1]; if (strcmp(arg[4],"INF") == 0) ylo = -BIG;
else if (domain->triclinic == 0) ylo = domain->boxlo[1];
else ylo = domain->boxlo_bound[1]; else ylo = domain->boxlo_bound[1];
} else ylo = yscale*atof(arg[4]); } else ylo = yscale*atof(arg[4]);
if (strcmp(arg[5],"INF") == 0) { if (strcmp(arg[5],"INF") == 0 || strcmp(arg[5],"EDGE") == 0) {
if (domain->box_exist == 0) if (domain->box_exist == 0)
error->all("Cannot use region INF when box does not exist"); error->all("Cannot use region INF or EDGE when box does not exist");
if (domain->triclinic == 0) yhi = domain->boxhi[1]; if (strcmp(arg[5],"INF") == 0) yhi = BIG;
else if (domain->triclinic == 0) yhi = domain->boxhi[1];
else yhi = domain->boxhi_bound[1]; else yhi = domain->boxhi_bound[1];
} else yhi = yscale*atof(arg[5]); } else yhi = yscale*atof(arg[5]);
if (strcmp(arg[6],"INF") == 0) { if (strcmp(arg[6],"INF") == 0 || strcmp(arg[6],"EDGE") == 0) {
if (domain->box_exist == 0) if (domain->box_exist == 0)
error->all("Cannot use region INF when box does not exist"); error->all("Cannot use region INF or EDGE when box does not exist");
if (domain->triclinic == 0) zlo = domain->boxlo[2]; if (strcmp(arg[6],"INF") == 0) zlo = -BIG;
else if (domain->triclinic == 0) zlo = domain->boxlo[2];
else zlo = domain->boxlo_bound[2]; else zlo = domain->boxlo_bound[2];
} else zlo = zscale*atof(arg[6]); } else zlo = zscale*atof(arg[6]);
if (strcmp(arg[7],"INF") == 0) { if (strcmp(arg[7],"INF") == 0 || strcmp(arg[7],"EDGE") == 0) {
if (domain->box_exist == 0) if (domain->box_exist == 0)
error->all("Cannot use region INF when box does not exist"); error->all("Cannot use region INF or EDGE when box does not exist");
if (domain->triclinic == 0) zhi = domain->boxhi[2]; if (strcmp(arg[7],"INF") == 0) zhi = BIG;
else if (domain->triclinic == 0) zhi = domain->boxhi[2];
else zhi = domain->boxhi_bound[2]; else zhi = domain->boxhi_bound[2];
} else zhi = zscale*atof(arg[7]); } else zhi = zscale*atof(arg[7]);

26
src/region_cylinder.cpp
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@ -20,6 +20,8 @@
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
#define BIG 1.0e20
/* ---------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- */
RegCylinder::RegCylinder(LAMMPS *lmp, int narg, char **arg) : RegCylinder::RegCylinder(LAMMPS *lmp, int narg, char **arg) :
@ -43,19 +45,22 @@ RegCylinder::RegCylinder(LAMMPS *lmp, int narg, char **arg) :
} }
radius = xscale*atof(arg[5]); radius = xscale*atof(arg[5]);
if (strcmp(arg[6],"INF") == 0) { if (strcmp(arg[6],"INF") == 0 || strcmp(arg[6],"EDGE") == 0) {
if (domain->box_exist == 0) if (domain->box_exist == 0)
error->all("Cannot use region INF when box does not exist"); error->all("Cannot use region INF or EDGE when box does not exist");
if (axis == 'x') { if (axis == 'x') {
if (domain->triclinic == 0) lo = domain->boxlo[0]; if (strcmp(arg[6],"INF") == 0) lo = -BIG;
else if (domain->triclinic == 0) lo = domain->boxlo[0];
else lo = domain->boxlo_bound[0]; else lo = domain->boxlo_bound[0];
} }
if (axis == 'y') { if (axis == 'y') {
if (domain->triclinic == 0) lo = domain->boxlo[1]; if (strcmp(arg[6],"INF") == 0) lo = -BIG;
else if (domain->triclinic == 0) lo = domain->boxlo[1];
else lo = domain->boxlo_bound[1]; else lo = domain->boxlo_bound[1];
} }
if (axis == 'z') { if (axis == 'z') {
if (domain->triclinic == 0) lo = domain->boxlo[2]; if (strcmp(arg[6],"INF") == 0) lo = -BIG;
else if (domain->triclinic == 0) lo = domain->boxlo[2];
else lo = domain->boxlo_bound[2]; else lo = domain->boxlo_bound[2];
} }
} else { } else {
@ -64,19 +69,22 @@ RegCylinder::RegCylinder(LAMMPS *lmp, int narg, char **arg) :
if (axis == 'z') lo = zscale*atof(arg[6]); if (axis == 'z') lo = zscale*atof(arg[6]);
} }
if (strcmp(arg[7],"INF") == 0) { if (strcmp(arg[7],"INF") == 0 || strcmp(arg[6],"EDGE") == 0) {
if (domain->box_exist == 0) if (domain->box_exist == 0)
error->all("Cannot use region INF when box does not exist"); error->all("Cannot use region INF or EDGE when box does not exist");
if (axis == 'x') { if (axis == 'x') {
if (domain->triclinic == 0) hi = domain->boxhi[0]; if (strcmp(arg[7],"INF") == 0) hi = BIG;
else if (domain->triclinic == 0) hi = domain->boxhi[0];
else hi = domain->boxhi_bound[0]; else hi = domain->boxhi_bound[0];
} }
if (axis == 'y') { if (axis == 'y') {
if (strcmp(arg[7],"INF") == 0) hi = BIG;
if (domain->triclinic == 0) hi = domain->boxhi[1]; if (domain->triclinic == 0) hi = domain->boxhi[1];
else hi = domain->boxhi_bound[1]; else hi = domain->boxhi_bound[1];
} }
if (axis == 'z') { if (axis == 'z') {
if (domain->triclinic == 0) hi = domain->boxhi[2]; if (strcmp(arg[7],"INF") == 0) hi = BIG;
else if (domain->triclinic == 0) hi = domain->boxhi[2];
else hi = domain->boxhi_bound[2]; else hi = domain->boxhi_bound[2];
} }
} else { } else {

44
src/region_prism.cpp
View File

@ -24,6 +24,8 @@
using namespace LAMMPS_NS; using namespace LAMMPS_NS;
#define BIG 1.0e20
#define MIN(A,B) ((A) < (B)) ? (A) : (B) #define MIN(A,B) ((A) < (B)) ? (A) : (B)
#define MAX(A,B) ((A) > (B)) ? (A) : (B) #define MAX(A,B) ((A) > (B)) ? (A) : (B)
@ -33,40 +35,46 @@ RegPrism::RegPrism(LAMMPS *lmp, int narg, char **arg) : Region(lmp, narg, arg)
{ {
options(narg-11,&arg[11]); options(narg-11,&arg[11]);
if (strcmp(arg[2],"INF") == 0) { if (strcmp(arg[2],"INF") == 0 || strcmp(arg[2],"EDGE") == 0) {
if (domain->box_exist == 0) if (domain->box_exist == 0)
error->all("Cannot use region INF when box does not exist"); error->all("Cannot use region INF or EDGE when box does not exist");
xlo = domain->boxlo[0]; if (strcmp(arg[2],"INF") == 0) xlo = -BIG;
else xlo = domain->boxlo[0];
} else xlo = xscale*atof(arg[2]); } else xlo = xscale*atof(arg[2]);
if (strcmp(arg[3],"INF") == 0) { if (strcmp(arg[3],"INF") == 0 || strcmp(arg[3],"EDGE") == 0) {
if (domain->box_exist == 0) if (domain->box_exist == 0)
error->all("Cannot use region INF when box does not exist"); error->all("Cannot use region INF or EDGE when box does not exist");
xhi = domain->boxhi[0]; if (strcmp(arg[3],"INF") == 0) xhi = BIG;
else xhi = domain->boxhi[0];
} else xhi = xscale*atof(arg[3]); } else xhi = xscale*atof(arg[3]);
if (strcmp(arg[4],"INF") == 0) { if (strcmp(arg[4],"INF") == 0 || strcmp(arg[4],"EDGE") == 0) {
if (domain->box_exist == 0) if (domain->box_exist == 0)
error->all("Cannot use region INF when box does not exist"); error->all("Cannot use region INF or EDGE when box does not exist");
ylo = domain->boxlo[1]; if (strcmp(arg[4],"INF") == 0) ylo = -BIG;
else ylo = domain->boxlo[1];
} else ylo = yscale*atof(arg[4]); } else ylo = yscale*atof(arg[4]);
if (strcmp(arg[5],"INF") == 0) { if (strcmp(arg[5],"INF") == 0 || strcmp(arg[5],"EDGE") == 0) {
if (domain->box_exist == 0) if (domain->box_exist == 0)
error->all("Cannot use region INF when box does not exist"); error->all("Cannot use region INF or EDGE when box does not exist");
yhi = domain->boxhi[1]; if (strcmp(arg[5],"INF") == 0) yhi = BIG;
else yhi = domain->boxhi[1];
} else yhi = yscale*atof(arg[5]); } else yhi = yscale*atof(arg[5]);
if (strcmp(arg[6],"INF") == 0) { if (strcmp(arg[6],"INF") == 0 || strcmp(arg[6],"EDGE") == 0) {
if (domain->box_exist == 0) if (domain->box_exist == 0)
error->all("Cannot use region INF when box does not exist"); error->all("Cannot use region INF or EDGE when box does not exist");
zlo = domain->boxlo[0]; if (strcmp(arg[6],"INF") == 0) zlo = -BIG;
else zlo = domain->boxlo[2];
} else zlo = zscale*atof(arg[6]); } else zlo = zscale*atof(arg[6]);
if (strcmp(arg[7],"INF") == 0) { if (strcmp(arg[7],"INF") == 0 || strcmp(arg[7],"EDGE") == 0) {
if (domain->box_exist == 0) if (domain->box_exist == 0)
error->all("Cannot use region INF when box does not exist"); error->all("Cannot use region INF or EDGE when box does not exist");
zhi = domain->boxhi[1]; if (strcmp(arg[7],"INF") == 0) zhi = BIG;
else zhi = domain->boxhi[2];
} else zhi = zscale*atof(arg[7]); } else zhi = zscale*atof(arg[7]);
xy = xscale*atof(arg[8]); xy = xscale*atof(arg[8]);