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fix bug in lammps_reset_box() no-box check and error out when atoms exist

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This commit is contained in:
Axel Kohlmeyer
2021-05-13 12:40:33 -04:00
parent 36de1c4201
commit 0f7a41590d
2 changed files with 12 additions and 5 deletions
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15
src/library.cpp
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@ -673,7 +673,8 @@ void lammps_extract_box(void *handle, double *boxlo, double *boxhi,
This function sets the simulation box dimensions (upper and lower bounds This function sets the simulation box dimensions (upper and lower bounds
and tilt factors) from the provided data and then re-initializes the box and tilt factors) from the provided data and then re-initializes the box
information and all derived settings. information and all derived settings. It may only be called before atoms
are created.
\endverbatim \endverbatim
* *
@ -692,12 +693,16 @@ void lammps_reset_box(void *handle, double *boxlo, double *boxhi,
BEGIN_CAPTURE BEGIN_CAPTURE
{ {
// error if box does not exist if (lmp->atom->natoms > 0)
if ((lmp->domain->box_exist == 0) lmp->error->all(FLERR,"Calling lammps_reset_box not supported when atoms exist");
&& (lmp->comm->me == 0)) {
lmp->error->warning(FLERR,"Calling lammps_reset_box without a box"); // warn and do nothing if no box exists
if (lmp->domain->box_exist == 0) {
if (lmp->comm->me == 0)
lmp->error->warning(FLERR,"Ignoring call to lammps_reset_box without a box");
return; return;
} }
domain->boxlo[0] = boxlo[0]; domain->boxlo[0] = boxlo[0];
domain->boxlo[1] = boxlo[1]; domain->boxlo[1] = boxlo[1];
domain->boxlo[2] = boxlo[2]; domain->boxlo[2] = boxlo[2];

2
unittest/c-library/test_library_properties.cpp
View File

@ -161,6 +161,8 @@ TEST_F(LibraryProperties, box)
boxhi[1] = 7.3; boxhi[1] = 7.3;
xy = 0.1; xy = 0.1;
if (!verbose) ::testing::internal::CaptureStdout(); if (!verbose) ::testing::internal::CaptureStdout();
// lammps_reset_box() may only be called without atoms
lammps_command(lmp, "delete_atoms group all bond yes");
lammps_reset_box(lmp, boxlo, boxhi, xy, yz, xz); lammps_reset_box(lmp, boxlo, boxhi, xy, yz, xz);
if (!verbose) ::testing::internal::GetCapturedStdout(); if (!verbose) ::testing::internal::GetCapturedStdout();
lammps_extract_box(lmp, boxlo, boxhi, &xy, &yz, &xz, pflags, &boxflag); lammps_extract_box(lmp, boxlo, boxhi, &xy, &yz, &xz, pflags, &boxflag);