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fix several issues when using extract_global() from python exposed by tests

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This commit is contained in:
Axel Kohlmeyer
2021-03-25 11:23:28 -04:00
committed by Richard Berger
parent b8f02d759a
commit a193d9d429
3 changed files with 20 additions and 5 deletions
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3
python/lammps/core.py
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@ -777,10 +777,11 @@ class lammps(object):
target_type = float target_type = float
elif dtype == LAMMPS_STRING: elif dtype == LAMMPS_STRING:
self.lib.lammps_extract_global.restype = c_char_p self.lib.lammps_extract_global.restype = c_char_p
target_type = lambda x: str(x, 'ascii')
ptr = self.lib.lammps_extract_global(self.lmp, name) ptr = self.lib.lammps_extract_global(self.lmp, name)
if ptr: if ptr:
if dtype == LAMMPS_STRING:
return ptr.decode('utf-8')
if veclen > 1: if veclen > 1:
result = [] result = []
for i in range(0,veclen): for i in range(0,veclen):

9
src/library.cpp
View File

@ -1387,8 +1387,13 @@ void *lammps_extract_global(void *handle, const char *name)
if (strcmp(name,"boxhi") == 0) return (void *) lmp->domain->boxhi; if (strcmp(name,"boxhi") == 0) return (void *) lmp->domain->boxhi;
if (strcmp(name,"sublo") == 0) return (void *) lmp->domain->sublo; if (strcmp(name,"sublo") == 0) return (void *) lmp->domain->sublo;
if (strcmp(name,"subhi") == 0) return (void *) lmp->domain->subhi; if (strcmp(name,"subhi") == 0) return (void *) lmp->domain->subhi;
if (strcmp(name,"sublo_lambda") == 0) return (void *) lmp->domain->sublo_lamda; // these are only valid for a triclinic cell
if (strcmp(name,"subhi_lambda") == 0) return (void *) lmp->domain->subhi_lamda; if (lmp->domain->triclinic) {
if (strcmp(name,"sublo_lambda") == 0)
return (void *) lmp->domain->sublo_lamda;
if (strcmp(name,"subhi_lambda") == 0)
return (void *) lmp->domain->subhi_lamda;
}
if (strcmp(name,"boxxlo") == 0) return (void *) &lmp->domain->boxlo[0]; if (strcmp(name,"boxxlo") == 0) return (void *) &lmp->domain->boxlo[0];
if (strcmp(name,"boxxhi") == 0) return (void *) &lmp->domain->boxhi[0]; if (strcmp(name,"boxxhi") == 0) return (void *) &lmp->domain->boxhi[0];
if (strcmp(name,"boxylo") == 0) return (void *) &lmp->domain->boxlo[1]; if (strcmp(name,"boxylo") == 0) return (void *) &lmp->domain->boxlo[1];

13
unittest/python/python-commands.py
View File

@ -259,9 +259,13 @@ create_atoms 1 single &
result = self.lmp.get_thermo(key) result = self.lmp.get_thermo(key)
self.assertEqual(value, result, key) self.assertEqual(value, result, key)
def test_extract_global_double(self): def test_extract_global(self):
self.lmp.command("region box block -1 1 -2 2 -3 3") self.lmp.command("region box block -1 1 -2 2 -3 3")
self.lmp.command("create_box 1 box") self.lmp.command("create_box 1 box")
self.assertEqual(self.lmp.extract_global("units"), "lj")
self.assertEqual(self.lmp.extract_global("ntimestep"), 0)
self.assertEqual(self.lmp.extract_global("dt"), 0.005)
self.assertEqual(self.lmp.extract_global("boxxlo"), -1.0) self.assertEqual(self.lmp.extract_global("boxxlo"), -1.0)
self.assertEqual(self.lmp.extract_global("boxxhi"), 1.0) self.assertEqual(self.lmp.extract_global("boxxhi"), 1.0)
self.assertEqual(self.lmp.extract_global("boxylo"), -2.0) self.assertEqual(self.lmp.extract_global("boxylo"), -2.0)
@ -273,7 +277,9 @@ create_atoms 1 single &
self.assertEqual(self.lmp.extract_global("sublo"), [-1.0, -2.0, -3.0]) self.assertEqual(self.lmp.extract_global("sublo"), [-1.0, -2.0, -3.0])
self.assertEqual(self.lmp.extract_global("subhi"), [1.0, 2.0, 3.0]) self.assertEqual(self.lmp.extract_global("subhi"), [1.0, 2.0, 3.0])
self.assertEqual(self.lmp.extract_global("periodicity"), [1,1,1]) self.assertEqual(self.lmp.extract_global("periodicity"), [1,1,1])
# only valid for triclinic box self.assertEqual(self.lmp.extract_global("triclinic"), 0)
self.assertEqual(self.lmp.extract_global("sublo_lambda"), None)
self.assertEqual(self.lmp.extract_global("subhi_lambda"), None)
self.assertEqual(self.lmp.extract_global("respa_levels"), None) self.assertEqual(self.lmp.extract_global("respa_levels"), None)
self.assertEqual(self.lmp.extract_global("respa_dt"), None) self.assertEqual(self.lmp.extract_global("respa_dt"), None)
@ -284,7 +290,10 @@ create_atoms 1 single &
self.assertEqual(self.lmp.extract_global("ntimestep"), 1) self.assertEqual(self.lmp.extract_global("ntimestep"), 1)
self.assertEqual(self.lmp.extract_global("respa_levels"), 3) self.assertEqual(self.lmp.extract_global("respa_levels"), 3)
self.assertEqual(self.lmp.extract_global("respa_dt"), [0.0005, 0.0025, 0.005]) self.assertEqual(self.lmp.extract_global("respa_dt"), [0.0005, 0.0025, 0.005])
# checks only for triclinic boxes
self.lmp.command("change_box all triclinic") self.lmp.command("change_box all triclinic")
self.assertEqual(self.lmp.extract_global("triclinic"), 1)
self.assertEqual(self.lmp.extract_global("sublo_lambda"), [0.0, 0.0, 0.0]) self.assertEqual(self.lmp.extract_global("sublo_lambda"), [0.0, 0.0, 0.0])
self.assertEqual(self.lmp.extract_global("subhi_lambda"), [1.0, 1.0, 1.0]) self.assertEqual(self.lmp.extract_global("subhi_lambda"), [1.0, 1.0, 1.0])