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Fixed clashes between #define constants in header files

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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9557 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
athomps
2013-02-26 00:02:36 +00:00
parent 7610df8dab
commit 538bd16793
3 changed files with 33 additions and 17 deletions
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20
src/USER-REAXC/fix_reaxc_bonds.cpp
View File

@ -167,7 +167,7 @@ void FixReaxCBonds::Output_ReaxC_Bonds(bigint ntimestep, FILE *fp)
if (irepeat == 0)
for (i = 0; i < nmax; i++) {
sbo[i] = nlp[i] = avq[i] = 0.0;
for (j = 0; j < MAXBOND; j++) {
for (j = 0; j < MAXREAXBOND; j++) {
tmpid[i][j] = 0;
tmpabo[i][j] = 0.0;
}
@ -232,7 +232,7 @@ void FixReaxCBonds::GatherBond( struct _reax_system *system, struct _reax_list *
here:;
if (jtag != tmpid[i][nj] && tmpid[i][nj] != 0) {
nj ++;
if (nj > MAXBOND) error->all(FLERR,"Increase MAXBOND value");
if (nj > MAXREAXBOND) error->all(FLERR,"Increase MAXREAXBOND value");
goto here;
}
tmpid[i][nj] = jtag;
@ -266,7 +266,7 @@ void FixReaxCBonds::FindBond( struct _reax_system *system, struct _reax_list *li
nlp[i] /= repeat;
avq[i] /= repeat;
numneigh[i] = 0;
for (j = 0; j < MAXBOND; j++) {
for (j = 0; j < MAXREAXBOND; j++) {
tmpabo[i][j] /= repeat;
neighid[i][j] = 0;
abo[i][j] = 0.0;
@ -277,7 +277,7 @@ void FixReaxCBonds::FindBond( struct _reax_system *system, struct _reax_list *li
i = ilist[ii];
nj = 0;
for (j = 0; j < MAXBOND; j++){
for (j = 0; j < MAXREAXBOND; j++){
if (tmpabo[i][j] > bo_cut) {
neighid[i][nj] = tmpid[i][j];
abo[i][nj] = tmpabo[i][j];
@ -446,10 +446,10 @@ void FixReaxCBonds::allocate()
memory->create(nlp,nmax,"reax/c/bonds:nlp");
memory->create(avq,nmax,"reax/c/bonds:avq");
memory->create(numneigh,nmax,"reax/c/bonds:numneigh");
memory->create(abo,nmax,MAXBOND,"reax/c/bonds:abo");
memory->create(neighid,nmax,MAXBOND,"reax/c/bonds:neighid");
memory->create(tmpabo,nmax,MAXBOND,"reax/c/bonds:tmpabo");
memory->create(tmpid,nmax,MAXBOND,"reax/c/bonds:tmpid");
memory->create(abo,nmax,MAXREAXBOND,"reax/c/bonds:abo");
memory->create(neighid,nmax,MAXREAXBOND,"reax/c/bonds:neighid");
memory->create(tmpabo,nmax,MAXREAXBOND,"reax/c/bonds:tmpabo");
memory->create(tmpid,nmax,MAXREAXBOND,"reax/c/bonds:tmpid");
}
/* ---------------------------------------------------------------------- */
@ -460,8 +460,8 @@ double FixReaxCBonds::memory_usage()
bytes += 3.0*nmax*sizeof(double);
bytes += nmax*sizeof(int);
bytes += 2.0*nmax*MAXBOND*sizeof(double);
bytes += 2.0*nmax*MAXBOND*sizeof(int);
bytes += 2.0*nmax*MAXREAXBOND*sizeof(double);
bytes += 2.0*nmax*MAXREAXBOND*sizeof(int);
return bytes;
}

28
src/USER-REAXC/pair_reax_c.cpp
View File

@ -281,6 +281,7 @@ void PairReaxC::coeff( int nargs, char **args )
continue;
}
/*
itmp = atoi(args[i]) - 1;
map[i-2] = itmp;
@ -288,11 +289,26 @@ void PairReaxC::coeff( int nargs, char **args )
if (itmp < 0 || itmp >= nreax_types)
error->all(FLERR,"Non-existent ReaxFF type");
*/
}
int n = atom->ntypes;
// pair_coeff element map
itmp = 0;
for (int i = 3; i < nargs; i++)
for (int j = 0; j < nreax_types; j++)
if (strcasecmp(args[i],system->reax_param.sbp[j].name) == 0) {
map[i-2] = j;
itmp ++;
}
// error check
if (itmp != n)
error->all(FLERR,"Non-existent ReaxFF type");
int count = 0;
for (int i = 1; i <= n; i++)
for (int j = i; j <= n; j++) {
@ -538,13 +554,13 @@ void PairReaxC::compute(int eflag, int vflag)
memory->destroy(tmpid);
memory->destroy(tmpbo);
nmax = system->N;
memory->create(tmpr,nmax,MAXBOND,"pair:tmpr");
memory->create(tmpid,nmax,MAXBOND,"pair:tmpid");
memory->create(tmpbo,nmax,MAXBOND,"pair:tmpbo");
memory->create(tmpr,nmax,MAXSPECBOND,"pair:tmpr");
memory->create(tmpid,nmax,MAXSPECBOND,"pair:tmpid");
memory->create(tmpbo,nmax,MAXSPECBOND,"pair:tmpbo");
}
for (i = 0; i < system->N; i ++)
for (j = 0; j < MAXBOND; j ++) {
for (j = 0; j < MAXSPECBOND; j ++) {
tmpr[i][j] = tmpbo[i][j] = 0.0;
tmpid[i][j] = -1;
}
@ -779,7 +795,7 @@ void PairReaxC::FindBond()
tmpid[i][nj] = j;
tmpbo[i][nj] = bo_tmp;
nj ++;
if (nj > MAXBOND) error->all(FLERR,"Increase MAXSPECBOND in fix_reaxc_species.h");
if (nj > MAXSPECBOND) error->all(FLERR,"Increase MAXSPECBOND in fix_reaxc_species.h");
}
}
}

2
src/USER-REAXC/reaxc_defs.h
View File

@ -116,7 +116,7 @@
#define MAX_BOND 20
#define MAXBOND 24 /* used in fix_reaxc_bonds.cpp and pair_reax_c.cpp */
#define MAXREAXBOND 24 /* used in fix_reaxc_bonds.cpp and pair_reax_c.cpp */
#define MAXSPECBOND 12 /* used in fix_species.cpp and pair_reax_c.cpp */
/******************* ENUMERATIONS *************************/