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consistently check for presence of all input mesh data

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This commit is contained in:
Axel Kohlmeyer
2020-07-29 23:43:45 -04:00
parent c355348ff9
commit 6a90a2affe
4 changed files with 31 additions and 20 deletions
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17
src/USER-MISC/fix_ttm_mod.cpp
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@ -66,7 +66,12 @@ static const char cite_fix_ttm_mod[] =
/* ---------------------------------------------------------------------- */
FixTTMMod::FixTTMMod(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg), fp(NULL)
Fix(lmp, narg, arg),
random(NULL), fp(NULL), T_initial_set(NULL), nsum(NULL), nsum_all(NULL),
gfactor1(NULL), gfactor2(NULL), ratio(NULL), flangevin(NULL),
T_electron(NULL), T_electron_old(NULL), sum_vsq(NULL), sum_mass_vsq(NULL),
sum_vsq_all(NULL), sum_mass_vsq_all(NULL), net_energy_transfer(NULL),
net_energy_transfer_all(NULL)
{
if (lmp->citeme) lmp->citeme->add(cite_fix_ttm_mod);
@ -521,7 +526,7 @@ void FixTTMMod::read_parameters(const char *filename)
void FixTTMMod::read_initial_electron_temperatures(const char *filename)
{
memset(&T_initial_set[0][0][0],0,total_nnodes*sizeof(double));
memset(&T_initial_set[0][0][0],0,total_nnodes*sizeof(int));
std::string name = utils::get_potential_file_path(filename);
if (name.empty())
@ -557,6 +562,14 @@ void FixTTMMod::read_initial_electron_temperatures(const char *filename)
T_initial_set[ixnode][iynode][iznode] = 1;
}
fclose(fpr);
// check completeness of input data
for (int ixnode = 0; ixnode < nxnodes; ixnode++)
for (int iynode = 0; iynode < nynodes; iynode++)
for (int iznode = 0; iznode < nznodes; iznode++)
if (T_initial_set[ixnode][iynode][iznode] == 0)
error->one(FLERR,"Initial temperatures not all set in fix ttm");
}
/* ---------------------------------------------------------------------- */