ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Merge branch 'clean-master2' of github.com:julient31/lammps into pppm_spin

Browse Source 
Conflicts:
	src/SPIN/pair_spin_exchange.cpp
	src/atom.cpp
	src/pair.cpp
This commit is contained in:
julient31
2019-04-19 15:02:25 -06:00
parent 7a2d326103 898860328b
commit a696b26301
4475 changed files with 423708 additions and 327416 deletions
Download Patch File Download Diff File Expand all files Collapse all files

34
src/pair_hybrid.cpp
View File

@ -1,3 +1,4 @@
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Laboratories
@ -45,7 +46,7 @@ PairHybrid::PairHybrid(LAMMPS *lmp) : Pair(lmp),
PairHybrid::~PairHybrid()
{
if (nstyles) {
if (nstyles > 0) {
for (int m = 0; m < nstyles; m++) {
delete styles[m];
delete [] keywords[m];
@ -95,9 +96,7 @@ void PairHybrid::compute(int eflag, int vflag)
if (no_virial_fdotr_compute && vflag % 4 == 2) vflag = 1 + vflag/4 * 4;
if (eflag || vflag) ev_setup(eflag,vflag);
else evflag = vflag_fdotr = eflag_global = vflag_global =
eflag_atom = vflag_atom = 0;
ev_init(eflag,vflag);
// check if global component of incoming vflag = 2
// if so, reset vflag passed to substyle as if it were 0
@ -243,11 +242,18 @@ void PairHybrid::settings(int narg, char **arg)
// delete old lists, since cannot just change settings
if (nstyles) {
for (int m = 0; m < nstyles; m++) delete styles[m];
delete [] styles;
for (int m = 0; m < nstyles; m++) delete [] keywords[m];
delete [] keywords;
if (nstyles > 0) {
for (int m = 0; m < nstyles; m++) {
delete styles[m];
delete [] keywords[m];
if (special_lj[m]) delete [] special_lj[m];
if (special_coul[m]) delete [] special_coul[m];
}
delete[] styles;
delete[] keywords;
delete[] multiple;
delete[] special_lj;
delete[] special_coul;
}
if (allocated) {
@ -281,7 +287,7 @@ void PairHybrid::settings(int narg, char **arg)
iarg = 0;
nstyles = 0;
while (iarg < narg) {
if (strcmp(arg[iarg],"hybrid") == 0)
if (strncmp(arg[iarg],"hybrid",6) == 0)
error->all(FLERR,"Pair style hybrid cannot have hybrid as an argument");
if (strcmp(arg[iarg],"none") == 0)
error->all(FLERR,"Pair style hybrid cannot have none as an argument");
@ -671,6 +677,12 @@ void PairHybrid::read_restart(FILE *fp)
// allocate list of sub-styles
delete[] styles;
delete[] keywords;
delete[] multiple;
delete[] special_lj;
delete[] special_coul;
styles = new Pair*[nstyles];
keywords = new char*[nstyles];
multiple = new int[nstyles];
@ -845,7 +857,7 @@ void PairHybrid::modify_params(int narg, char **arg)
store a local per pair style override for special_lj and special_coul
------------------------------------------------------------------------- */
void PairHybrid::modify_special(int m, int narg, char **arg)
void PairHybrid::modify_special(int m, int /*narg*/, char **arg)
{
double special[4];
int i;