jianmu
/
lammps
forked from lijiext/lammps
1
0
Fork 0
Code Issues Pull Requests Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@7612 f3b2605a-c512-4ea7-a41b-209d697bcdaa

This commit is contained in:
sjplimp 2012-01-30 23:14:20 +00:00
parent 12659b418f
commit 80e8507fd9
2 changed files with 28 additions and 27 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

48
src/KIM/pair_kim.cpp
View File

@ -171,7 +171,7 @@ void PairKIM::settings(int narg, char **arg)
strcpy(modelname,arg[0]);
delete [] testname;
char *test = "test_LAMMPS";
const char *test = "test_LAMMPS";
n = strlen(test) + 1;
testname = new char[n];
strcpy(testname,test);
@ -368,7 +368,7 @@ int PairKIM::get_neigh(void **kimmdl,int *mode,int *request,
if (key1strun) { //this block will be changed in case of hybride/composite KIM potential
int kimerr;
neighObject_ind = pkim->get_index("neighObject",&kimerr);
neighObject_ind = pkim->get_index((char*) "neighObject",&kimerr);
err_treat(__LINE__,"get_neigh:get_index of : neighObject",kimerr);
@ -376,11 +376,11 @@ int PairKIM::get_neigh(void **kimmdl,int *mode,int *request,
cout<<"inum="<<neiobj->inum;
cout<<", ghostflag ="<<neiobj->ghostflag<<" requires full neighbor? :"<<pkim->requiresFullNeighbors()<<endl;
numberOfAtoms_ind= pkim->get_index("numberOfAtoms",&kimerr);
numberOfAtoms_ind= pkim->get_index((char *) "numberOfAtoms",&kimerr);
err_treat(__LINE__,"get_neigh:get_index of : neighObject",kimerr);
key1strun=false;
coordinates_ind= pkim->get_index("coordinates",&kimerr);
coordinates_ind= pkim->get_index((char *) "coordinates",&kimerr);
err_treat(__LINE__,"get_neigh:get_index of : coordinates",kimerr);
key1strun=false;
}
@ -699,9 +699,9 @@ void PairKIM::my_init2()
err_treat(__LINE__,"get_index_multiple",kimerr);
if(support_atypes){
numberAtomTypes_ind = pkim->get_index("numberAtomTypes",&kimerr);
numberAtomTypes_ind = pkim->get_index((char *) "numberAtomTypes",&kimerr);
err_treat(__LINE__,"numberAtomTypes",kimerr);
atomTypes_ind = pkim->get_index("atomTypes",&kimerr);
atomTypes_ind = pkim->get_index((char *) "atomTypes",&kimerr);
err_treat(__LINE__,"atomTypes",kimerr);
}
@ -749,7 +749,7 @@ void PairKIM::set_statics(){ //set pointers that are fixed (never reallocated)
if(support_atypes)
pkim->set_data_byi(numberAtomTypes_ind,1,(void *) &(atom->ntypes )) ;
if ( process_d1Edr_ind >= 0 )
pkim->set_data("process_d1Edr",1, (void*) &process_d1Edr);
pkim->set_data((char *) "process_d1Edr",1, (void*) &process_d1Edr);
localnall = (int) (atom->nghost + atom->nlocal);
int kimerr;
pkim->set_data_byI_multiple(&kimerr,24,
@ -761,7 +761,7 @@ void PairKIM::set_statics(){ //set pointers that are fixed (never reallocated)
virialGlobal_ind,1,(void *)&(virial[0]),1);
err_treat(__LINE__,"set_data_byI_multiple",kimerr);
pkim->set_data("numberContributingAtoms",1,(void *)&(atom->nlocal));
pkim->set_data((char *) "numberContributingAtoms",1,(void *)&(atom->nlocal));
}
/* ---------------------------------------------------------------------- */
@ -820,14 +820,15 @@ void PairKIM:: init2zero(KIM_API_model *pkim,int *kimerr)
virialGlobal_flag = 0;
virialPerAtom_flag =0;
int ierGlobal,ierPerAtom;
virialGlobal = (double *) pkim->get_data("virialGlobal",&ierGlobal);
virialPerAtom = (double *) pkim->get_data("virialPerAtom",&ierPerAtom);
numberOfAtoms = (int *) pkim->get_data("numberOfAtoms",kimerr);
virialGlobal = (double *) pkim->get_data((char *) "virialGlobal",&ierGlobal);
virialPerAtom = (double *) pkim->get_data((char *) "virialPerAtom",
&ierPerAtom);
numberOfAtoms = (int *) pkim->get_data((char *) "numberOfAtoms",kimerr);
//halfNeighbors = !pkim->requiresFullNeighbors();
p1_ind = pkim->get_index("process_d1Edr");
p1_ind = pkim->get_index((char *) "process_d1Edr");
if (*kimerr !=KIM_STATUS_OK) return;
if (ierGlobal == KIM_STATUS_OK && virialGlobal != NULL) {
virialGlobal_flag = pkim->isit_compute("virialGlobal");
virialGlobal_flag = pkim->isit_compute((char *) "virialGlobal");
if (virialGlobal_flag==1 && pkim->virialGlobal_need2add){
virialGlobal[0] =0.0; virialGlobal[1] =0.0; virialGlobal[2] =0.0;
virialGlobal[3] =0.0; virialGlobal[4] =0.0; virialGlobal[5] =0.0;
@ -836,18 +837,15 @@ void PairKIM:: init2zero(KIM_API_model *pkim,int *kimerr)
}
if (ierPerAtom == KIM_STATUS_OK && virialPerAtom != NULL) {
virialPerAtom_flag = pkim->isit_compute("virialPerAtom");
virialPerAtom_flag = pkim->isit_compute((char *) "virialPerAtom");
if (virialPerAtom_flag==1 && pkim->virialPerAtom_need2add) {
for (int i =0;i<(*numberOfAtoms)*6 ;i++) virialPerAtom[i]=0.0;
process_d1=true;
}
}
if (p1_ind >= 0) {
if (process_d1) {
pkim->set2_compute("process_d1Edr");
} else {
pkim->set2_donotcompute("process_d1Edr");
}
if (process_d1) pkim->set2_compute((char *) "process_d1Edr");
else pkim->set2_donotcompute((char *) "process_d1Edr");
}
}
@ -914,14 +912,18 @@ void PairKIM::process_d1Edr(KIM_API_model **ppkim,
/* ---------------------------------------------------------------------- */
void PairKIM::err_treat(char* msg, int errcode)
void PairKIM::err_treat(const char* msg, int errcode)
{
if (KIM_API_model::report_error(__LINE__,__FILE__,msg,errcode) < 1) exit(327);
if (KIM_API_model::report_error(__LINE__,(char *) __FILE__,
(char *) msg,errcode) < 1)
exit(327);
}
/* ---------------------------------------------------------------------- */
void PairKIM::err_treat(int ln,char* msg, int errcode)
void PairKIM::err_treat(int ln, const char* msg, int errcode)
{
if (KIM_API_model::report_error(ln,__FILE__,msg,errcode) < 1) exit(327);
if (KIM_API_model::report_error(ln,(char *) __FILE__,
(char *) msg,errcode) < 1)
exit(327);
}

5
src/KIM/pair_kim.h
View File

@ -83,8 +83,6 @@ class PairKIM : public Pair {
static void neigh_iterator(void *,int **,int *, int *);
static void neigh_iterator2(void*, int **, int *, int *,
double **, double **);
static void err_treat(char *, int);
static void err_treat(int, char *, int);
static int get_neigh(void **,int *, int *, int *, int *, int **, double **);
static void process_d1Edr_init(KIM_API_model **,
@ -93,7 +91,8 @@ class PairKIM : public Pair {
static void process_d1Edr_fast();
static void process_d1Edr(KIM_API_model **, double *, double *,
double **, int *, int *, int *);
static void err_treat(const char *, int);
static void err_treat(int, const char *, int);
};
}