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plug memory leak

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This commit is contained in:
Axel Kohlmeyer
2021-08-22 11:11:32 -04:00
parent eeff288541
commit ce71e45db0
1 changed files with 25 additions and 25 deletions
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50
src/EXTRA-MOLECULE/dihedral_spherical.cpp
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@ -1,4 +1,3 @@
// clang-format off
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://www.lammps.org/, Sandia National Laboratories https://www.lammps.org/, Sandia National Laboratories
@ -77,7 +76,6 @@ DihedralSpherical::~DihedralSpherical()
} }
} }
static void norm3safe(double *v) { static void norm3safe(double *v) {
double inv_scale = sqrt(v[0]*v[0]+v[1]*v[1]+v[2]*v[2]); double inv_scale = sqrt(v[0]*v[0]+v[1]*v[1]+v[2]*v[2]);
double scale = 1.0; double scale = 1.0;
@ -88,7 +86,6 @@ static void norm3safe(double *v) {
v[2] *= scale; v[2] *= scale;
} }
// -------------------------------------------- // --------------------------------------------
// ------- Calculate the dihedral angle ------- // ------- Calculate the dihedral angle -------
// -------------------------------------------- // --------------------------------------------
@ -640,21 +637,21 @@ CalcGeneralizedForces(int type,
void DihedralSpherical::allocate() void DihedralSpherical::allocate()
{ {
allocated = 1; allocated = 1;
int n = atom->ndihedraltypes; int n = atom->ndihedraltypes+1;
memory->create(nterms,n+1,"dihedral:nterms"); memory->create(nterms,n,"dihedral:nterms");
Ccoeff = new double * [n+1]; Ccoeff = new double * [n];
phi_mult = new double * [n+1]; phi_mult = new double * [n];
phi_shift = new double * [n+1]; phi_shift = new double * [n];
phi_offset = new double * [n+1]; phi_offset = new double * [n];
theta1_mult = new double * [n+1]; theta1_mult = new double * [n];
theta1_shift = new double * [n+1]; theta1_shift = new double * [n];
theta1_offset = new double * [n+1]; theta1_offset = new double * [n];
theta2_mult = new double * [n+1]; theta2_mult = new double * [n];
theta2_shift = new double * [n+1]; theta2_shift = new double * [n];
theta2_offset = new double * [n+1]; theta2_offset = new double * [n];
for (int i = 1; i <= n; i++) { for (int i = 0; i < n; i++) {
Ccoeff[i] = nullptr; Ccoeff[i] = nullptr;
phi_mult[i] = nullptr; phi_mult[i] = nullptr;
phi_shift[i] = nullptr; phi_shift[i] = nullptr;
@ -667,8 +664,8 @@ void DihedralSpherical::allocate()
theta2_offset[i] = nullptr; theta2_offset[i] = nullptr;
} }
memory->create(setflag,n+1,"dihedral:setflag"); memory->create(setflag,n,"dihedral:setflag");
for (int i = 1; i <= n; i++) setflag[i] = 0; for (int i = 1; i < n; i++) setflag[i] = 0;
} }
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
@ -694,6 +691,16 @@ void DihedralSpherical::coeff(int narg, char **arg)
int count = 0; int count = 0;
for (int i = ilo; i <= ihi; i++) { for (int i = ilo; i <= ihi; i++) {
nterms[i] = nterms_one; nterms[i] = nterms_one;
delete[] Ccoeff[i];
delete[] phi_mult[i];
delete[] phi_shift[i];
delete[] phi_offset[i];
delete[] theta1_mult[i];
delete[] theta1_shift[i];
delete[] theta1_offset[i];
delete[] theta2_mult[i];
delete[] theta2_shift[i];
delete[] theta2_offset[i];
Ccoeff[i] = new double [nterms_one]; Ccoeff[i] = new double [nterms_one];
phi_mult[i] = new double [nterms_one]; phi_mult[i] = new double [nterms_one];
phi_shift[i] = new double [nterms_one]; phi_shift[i] = new double [nterms_one];
@ -730,7 +737,6 @@ void DihedralSpherical::coeff(int narg, char **arg)
void DihedralSpherical::write_restart(FILE *fp) void DihedralSpherical::write_restart(FILE *fp)
{ {
fwrite(&nterms[1],sizeof(int),atom->ndihedraltypes,fp); fwrite(&nterms[1],sizeof(int),atom->ndihedraltypes,fp);
for (int i = 1; i <= atom->ndihedraltypes; i++) { for (int i = 1; i <= atom->ndihedraltypes; i++) {
fwrite(Ccoeff[i],sizeof(double),nterms[i],fp); fwrite(Ccoeff[i],sizeof(double),nterms[i],fp);
@ -744,7 +750,6 @@ void DihedralSpherical::write_restart(FILE *fp)
fwrite(theta2_shift[i],sizeof(double),nterms[i],fp); fwrite(theta2_shift[i],sizeof(double),nterms[i],fp);
fwrite(theta2_offset[i],sizeof(double),nterms[i],fp); fwrite(theta2_offset[i],sizeof(double),nterms[i],fp);
} }
} }
/* ---------------------------------------------------------------------- /* ----------------------------------------------------------------------
@ -827,11 +832,6 @@ void DihedralSpherical::write_data(FILE *fp)
} }
} }
// Not needed? // Not needed?
// single() calculates the dihedral-angle energy of atoms i1, i2, i3, i4. // single() calculates the dihedral-angle energy of atoms i1, i2, i3, i4.
//double DihedralSpherical::single(int type, int i1, int i2, int i3, int i4) //double DihedralSpherical::single(int type, int i1, int i2, int i3, int i4)