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add support to prism regions to be exported to VMD

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This commit is contained in:
Axel Kohlmeyer
2025-02-09 10:16:30 -05:00
parent 5557e03e54
commit e00e215f99
3 changed files with 32 additions and 4 deletions
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6
doc/src/region2vmd.rst
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@ -164,9 +164,9 @@ if LAMMPS was built with that package. See the :doc:`Build package
<Build_package>` page for more info.
Only the following region styles are currently supported: *block*,
*cylinder*, *cone*, *sphere*. For region style *cone* one of the two
radii must be zero, since the equivalent VMD graphics primitive does not
support truncated cones.
*cone*, *cylinder*, *prism*, and *sphere*. For region style *cone* one
of the two radii must be zero, since the equivalent VMD graphics
primitive does not support truncated cones.
Moving or rotating regions as well as unions or intersecting regions are
also currently not supported.

29
src/EXTRA-COMMAND/region2vmd.cpp
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@ -25,6 +25,7 @@
#include "region_block.h"
#include "region_cone.h"
#include "region_cylinder.h"
#include "region_prism.h"
#include "region_sphere.h"
#include <cstring>
@ -97,7 +98,7 @@ void Region2VMD::command(int narg, char **arg)
if (thisarg == "color") {
color = arg[iarg];
if (const auto &search = vmdcolors.find(color); search == vmdcolors.end())
if (const auto &search = vmdcolors.find(color); search == vmdcolors.end())
error->all(FLERR, iarg, "Color {} is not a known VMD color", color);
} else if (thisarg == "material") {
@ -239,6 +240,32 @@ void Region2VMD::write_region(FILE *fp, Region *region)
}
}
} else if (regstyle == "prism") {
const auto prism = dynamic_cast<RegPrism *>(region);
if (!prism) {
error->one(FLERR, Error::NOLASTLINE, "Region {} is not of style 'prism'", region->id);
} else {
// a prism is represented by 12 triangles
utils::print(fp,
"draw triangle {{{0} {2} {4}}} {{{1} {2} {4}}} {{{7} {3} {4}}}\n"
"draw triangle {{{0} {2} {4}}} {{{6} {3} {4}}} {{{7} {3} {4}}}\n"
"draw triangle {{{0} {2} {4}}} {{{1} {2} {4}}} {{{8} {9} {5}}}\n"
"draw triangle {{{0} {2} {4}}} {{{10} {9} {5}}} {{{8} {9} {5}}}\n"
"draw triangle {{{1} {2} {4}}} {{{8} {9} {5}}} {{{7} {3} {4}}}\n"
"draw triangle {{{11} {12} {5}}} {{{8} {9} {5}}} {{{7} {3} {4}}}\n"
"draw triangle {{{0} {2} {4}}} {{{6} {3} {4}}} {{{13} {12} {5}}}\n"
"draw triangle {{{0} {2} {4}}} {{{10} {9} {5}}} {{{13} {12} {5}}}\n"
"draw triangle {{{10} {9} {5}}} {{{8} {9} {5}}} {{{11} {12} {5}}}\n"
"draw triangle {{{10} {9} {5}}} {{{13} {12} {5}}} {{{11} {12} {5}}}\n"
"draw triangle {{{6} {3} {4}}} {{{7} {3} {4}}} {{{11} {12} {5}}}\n"
"draw triangle {{{6} {3} {4}}} {{{13} {12} {5}}} {{{11} {12} {5}}}\n",
prism->xlo, prism->xhi, prism->ylo, prism->yhi, prism->zlo, prism->zhi,
prism->xlo + prism->xy, prism->xhi + prism->xy, prism->xhi + prism->xz,
prism->ylo + prism->yz, prism->xlo + prism->xz,
prism->xhi + prism->xy + prism->xz, prism->yhi + prism->yz,
prism->xlo + prism->xy + prism->xz);
}
} else if (regstyle == "sphere") {
const auto sphere = dynamic_cast<RegSphere *>(region);
if (!sphere) {

1
src/region_prism.h
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@ -26,6 +26,7 @@ namespace LAMMPS_NS {
class RegPrism : public Region {
friend class CreateBox;
friend class Region2VMD;
public:
RegPrism(class LAMMPS *, int, char **);