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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/MISC/fix_ttm.cpp
View File

@ -42,11 +42,11 @@ using namespace FixConst;
FixTTM::FixTTM(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg),
random(NULL), fp(NULL), nsum(NULL), nsum_all(NULL),
T_initial_set(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)
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 (narg < 15) error->all(FLERR,"Illegal fix ttm command");
@ -327,7 +327,7 @@ void FixTTM::reset_dt()
void FixTTM::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())
@ -360,8 +360,9 @@ void FixTTM::read_initial_electron_temperatures(const char *filename)
error->one(FLERR,"Fix ttm electron temperatures must be > 0.0");
T_electron[ixnode][iynode][iznode] = T_tmp;
T_initial_set[ixnode][iynode][iznode] = 1.0;
T_initial_set[ixnode][iynode][iznode] = 1;
}
fclose(fpr);
// check completeness of input data
@ -370,8 +371,6 @@ void FixTTM::read_initial_electron_temperatures(const char *filename)
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");
fclose(fpr);
}
/* ---------------------------------------------------------------------- */

7
src/MISC/fix_ttm.h
View File

@ -55,10 +55,9 @@ class FixTTM : public Fix {
FILE *fp;
int nxnodes,nynodes,nznodes;
bigint total_nnodes;
int ***nsum;
int ***nsum_all,***T_initial_set;
double *gfactor1,*gfactor2,*ratio;
double **flangevin;
int ***T_initial_set;
int ***nsum, ***nsum_all;
double *gfactor1,*gfactor2,*ratio,**flangevin;
double ***T_electron,***T_electron_old;
double ***sum_vsq,***sum_mass_vsq;
double ***sum_vsq_all,***sum_mass_vsq_all;

17
src/USER-MISC/fix_ttm_mod.cpp
View File

@ -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");
}
/* ---------------------------------------------------------------------- */

10
src/USER-MISC/fix_ttm_mod.h
View File

@ -58,11 +58,11 @@ class FixTTMMod : public Fix {
int seed;
class RanMars *random;
FILE *fp;
int nxnodes,nynodes,nznodes,total_nnodes;
int ***nsum;
int ***nsum_all,***T_initial_set;
double *gfactor1,*gfactor2,*ratio;
double **flangevin;
int nxnodes,nynodes,nznodes;
bigint total_nnodes;
int ***T_initial_set;
int ***nsum, ***nsum_all;
double *gfactor1,*gfactor2,*ratio,**flangevin;
double ***T_electron,***T_electron_old,***T_electron_first;
double ***sum_vsq,***sum_mass_vsq;
double ***sum_vsq_all,***sum_mass_vsq_all;