30 |
|
double mass; |
31 |
|
double lattice_constant; |
32 |
|
double eam_drho; // The distance between each of the points indexed by rho. |
33 |
+ |
double eam_rcut; // The cutoff radius for eam. |
34 |
|
double eam_dr; // The distance between each of the rho points. |
35 |
|
int eam_nrho; // Number of points indexed by rho |
36 |
|
int eam_nr; // The number of points based on r (Both Phi(r) and Rho(r)). |
36 |
– |
double eam_rcut; // The cutoff radius for eam. |
37 |
|
int eam_ident; // Atomic number |
38 |
|
int ident; |
39 |
|
int last; // 0 -> default |
76 |
|
void add( atomStruct &info, double *the_eam_rvals, |
77 |
|
double *the_eam_rhovals,double *the_eam_Frhovals ){ |
78 |
|
|
79 |
– |
int i; |
80 |
– |
|
79 |
|
// check for duplicates |
80 |
|
|
81 |
|
if( !strcmp( info.name, name ) ){ |
162 |
|
char* ffPath_env = "FORCE_PARAM_PATH"; |
163 |
|
char* ffPath; |
164 |
|
char temp[200]; |
167 |
– |
char errMsg[1000]; |
165 |
|
|
166 |
|
headAtomType = NULL; |
167 |
|
currentAtomType = NULL; |
179 |
|
// Init the atomStruct mpi type |
180 |
|
|
181 |
|
atomStruct atomProto; // mpiPrototype |
182 |
< |
int atomBC[3] = {15,4,6}; // block counts |
182 |
> |
int atomBC[3] = {15,5,5}; // block counts |
183 |
|
MPI_Aint atomDspls[3]; // displacements |
184 |
|
MPI_Datatype atomMbrTypes[3]; // member mpi types |
185 |
|
|
302 |
|
info.last = 1; // initialize last to have the last set. |
303 |
|
// if things go well, last will be set to 0 |
304 |
|
|
308 |
– |
int i; |
305 |
|
int identNum; |
306 |
|
double *eam_rvals; // Z of r values |
307 |
|
double *eam_rhovals; // rho of r values |
531 |
|
|
532 |
|
// initialize the atoms |
533 |
|
|
538 |
– |
|
539 |
– |
Atom* thisAtom; |
540 |
– |
|
534 |
|
for( i=0; i<nAtoms; i++ ){ |
535 |
|
|
536 |
|
currentAtomType = headAtomType->find( the_atoms[i]->getType() ); |
1016 |
|
myEam_rhovals[j+0] = atof( the_token ); |
1017 |
|
|
1018 |
|
// Value 2 |
1019 |
< |
if ( (the_token = strtok( eam_read_buffer, " \n\t,;")) == NULL){ |
1019 |
> |
if ( (the_token = strtok( NULL, " \n\t,;")) == NULL){ |
1020 |
|
sprintf( painCave.errMsg, |
1021 |
|
"Error parseing EAM nrho: line in %s\n", eamPotFile ); |
1022 |
|
painCave.isFatal = 1; |
1026 |
|
myEam_rhovals[j+1] = atof( the_token ); |
1027 |
|
|
1028 |
|
// Value 3 |
1029 |
< |
if ( (the_token = strtok( eam_read_buffer, " \n\t,;")) == NULL){ |
1029 |
> |
if ( (the_token = strtok( NULL, " \n\t,;")) == NULL){ |
1030 |
|
sprintf( painCave.errMsg, |
1031 |
|
"Error parseing EAM nrho: line in %s\n", eamPotFile ); |
1032 |
|
painCave.isFatal = 1; |
1036 |
|
myEam_rhovals[j+2] = atof( the_token ); |
1037 |
|
|
1038 |
|
// Value 4 |
1039 |
< |
if ( (the_token = strtok( eam_read_buffer, " \n\t,;")) == NULL){ |
1039 |
> |
if ( (the_token = strtok( NULL, " \n\t,;")) == NULL){ |
1040 |
|
sprintf( painCave.errMsg, |
1041 |
|
"Error parseing EAM nrho: line in %s\n", eamPotFile ); |
1042 |
|
painCave.isFatal = 1; |
1046 |
|
myEam_rhovals[j+3] = atof( the_token ); |
1047 |
|
|
1048 |
|
// Value 5 |
1049 |
< |
if ( (the_token = strtok( eam_read_buffer, " \n\t,;")) == NULL){ |
1049 |
> |
if ( (the_token = strtok( NULL, " \n\t,;")) == NULL){ |
1050 |
|
sprintf( painCave.errMsg, |
1051 |
|
"Error parseing EAM nrho: line in %s\n", eamPotFile ); |
1052 |
|
painCave.isFatal = 1; |
1054 |
|
} |
1055 |
|
|
1056 |
|
myEam_rhovals[j+4] = atof( the_token ); |
1057 |
< |
|
1057 |
> |
|
1058 |
|
} |
1059 |
|
*eam_rvals = myEam_rvals; |
1060 |
|
*eam_rhovals = myEam_rhovals; |