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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13055 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2015-02-04 22:06:13 +00:00
parent f3cf3cf588
commit 1f77a147c3
2 changed files with 51 additions and 48 deletions
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94
src/MANYBODY/pair_eam.cpp
View File

@ -69,55 +69,57 @@ PairEAM::PairEAM(LAMMPS *lmp) : Pair(lmp)
PairEAM::~PairEAM()
{
memory->destroy(rho);
memory->destroy(fp);
if (!copymode) {
memory->destroy(rho);
memory->destroy(fp);
if (allocated) {
memory->destroy(setflag);
memory->destroy(cutsq);
delete [] map;
delete [] type2frho;
memory->destroy(type2rhor);
memory->destroy(type2z2r);
}
if (funcfl) {
for (int i = 0; i < nfuncfl; i++) {
delete [] funcfl[i].file;
memory->destroy(funcfl[i].frho);
memory->destroy(funcfl[i].rhor);
memory->destroy(funcfl[i].zr);
if (allocated) {
memory->destroy(setflag);
memory->destroy(cutsq);
delete [] map;
delete [] type2frho;
memory->destroy(type2rhor);
memory->destroy(type2z2r);
}
memory->sfree(funcfl);
if (funcfl) {
for (int i = 0; i < nfuncfl; i++) {
delete [] funcfl[i].file;
memory->destroy(funcfl[i].frho);
memory->destroy(funcfl[i].rhor);
memory->destroy(funcfl[i].zr);
}
memory->sfree(funcfl);
}
if (setfl) {
for (int i = 0; i < setfl->nelements; i++) delete [] setfl->elements[i];
delete [] setfl->elements;
delete [] setfl->mass;
memory->destroy(setfl->frho);
memory->destroy(setfl->rhor);
memory->destroy(setfl->z2r);
delete setfl;
}
if (fs) {
for (int i = 0; i < fs->nelements; i++) delete [] fs->elements[i];
delete [] fs->elements;
delete [] fs->mass;
memory->destroy(fs->frho);
memory->destroy(fs->rhor);
memory->destroy(fs->z2r);
delete fs;
}
memory->destroy(frho);
memory->destroy(rhor);
memory->destroy(z2r);
memory->destroy(frho_spline);
memory->destroy(rhor_spline);
memory->destroy(z2r_spline);
}
if (setfl) {
for (int i = 0; i < setfl->nelements; i++) delete [] setfl->elements[i];
delete [] setfl->elements;
delete [] setfl->mass;
memory->destroy(setfl->frho);
memory->destroy(setfl->rhor);
memory->destroy(setfl->z2r);
delete setfl;
}
if (fs) {
for (int i = 0; i < fs->nelements; i++) delete [] fs->elements[i];
delete [] fs->elements;
delete [] fs->mass;
memory->destroy(fs->frho);
memory->destroy(fs->rhor);
memory->destroy(fs->z2r);
delete fs;
}
memory->destroy(frho);
memory->destroy(rhor);
memory->destroy(z2r);
memory->destroy(frho_spline);
memory->destroy(rhor_spline);
memory->destroy(z2r_spline);
}
/* ---------------------------------------------------------------------- */

5
src/MANYBODY/pair_eam.h
View File

@ -25,6 +25,7 @@ PairStyle(eam,PairEAM)
namespace LAMMPS_NS {
class PairEAM : public Pair {
public:
friend class FixSemiGrandCanonicalMC; // Alex Stukowski option
@ -100,8 +101,8 @@ class PairEAM : public Pair {
};
Fs *fs;
void allocate();
void array2spline();
virtual void allocate();
virtual void array2spline();
void interpolate(int, double, double *, double **);
void grab(FILE *, int, double *);