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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5836 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2011-03-26 00:50:29 +00:00
parent fbb475b9cd
commit 1f2a7add78
131 changed files with 1278 additions and 1496 deletions
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60
src/CLASS2/angle_class2.cpp
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@ -40,24 +40,24 @@ AngleClass2::AngleClass2(LAMMPS *lmp) : Angle(lmp) {}
AngleClass2::~AngleClass2()
{
if (allocated) {
memory->sfree(setflag);
memory->sfree(setflag_a);
memory->sfree(setflag_bb);
memory->sfree(setflag_ba);
memory->destroy(setflag);
memory->destroy(setflag_a);
memory->destroy(setflag_bb);
memory->destroy(setflag_ba);
memory->sfree(theta0);
memory->sfree(k2);
memory->sfree(k3);
memory->sfree(k4);
memory->destroy(theta0);
memory->destroy(k2);
memory->destroy(k3);
memory->destroy(k4);
memory->sfree(bb_k);
memory->sfree(bb_r1);
memory->sfree(bb_r2);
memory->destroy(bb_k);
memory->destroy(bb_r1);
memory->destroy(bb_r2);
memory->sfree(ba_k1);
memory->sfree(ba_k2);
memory->sfree(ba_r1);
memory->sfree(ba_r2);
memory->destroy(ba_k1);
memory->destroy(ba_k2);
memory->destroy(ba_r1);
memory->destroy(ba_r2);
}
}
@ -236,24 +236,24 @@ void AngleClass2::allocate()
allocated = 1;
int n = atom->nangletypes;
theta0 = (double *) memory->smalloc((n+1)*sizeof(double),"angle:theta0");
k2 = (double *) memory->smalloc((n+1)*sizeof(double),"angle:k2");
k3 = (double *) memory->smalloc((n+1)*sizeof(double),"angle:k3");
k4 = (double *) memory->smalloc((n+1)*sizeof(double),"angle:k4");
memory->create(theta0,n+1,"angle:theta0");
memory->create(k2,n+1,"angle:k2");
memory->create(k3,n+1,"angle:k3");
memory->create(k4,n+1,"angle:k4");
bb_k = (double *) memory->smalloc((n+1)*sizeof(double),"angle:bb_k");
bb_r1 = (double *) memory->smalloc((n+1)*sizeof(double),"angle:bb_r1");
bb_r2 = (double *) memory->smalloc((n+1)*sizeof(double),"angle:bb_r2");
memory->create(bb_k,n+1,"angle:bb_k");
memory->create(bb_r1,n+1,"angle:bb_r1");
memory->create(bb_r2,n+1,"angle:bb_r2");
ba_k1 = (double *) memory->smalloc((n+1)*sizeof(double),"angle:ba_k1");
ba_k2 = (double *) memory->smalloc((n+1)*sizeof(double),"angle:ba_k2");
ba_r1 = (double *) memory->smalloc((n+1)*sizeof(double),"angle:ba_r1");
ba_r2 = (double *) memory->smalloc((n+1)*sizeof(double),"angle:ba_r2");
memory->create(ba_k1,n+1,"angle:ba_k1");
memory->create(ba_k2,n+1,"angle:ba_k2");
memory->create(ba_r1,n+1,"angle:ba_r1");
memory->create(ba_r2,n+1,"angle:ba_r2");
setflag = (int *) memory->smalloc((n+1)*sizeof(int),"angle:setflag");
setflag_a = (int *) memory->smalloc((n+1)*sizeof(int),"angle:setflag_a");
setflag_bb = (int *) memory->smalloc((n+1)*sizeof(int),"angle:setflag_bb");
setflag_ba = (int *) memory->smalloc((n+1)*sizeof(int),"angle:setflag_ba");
memory->create(setflag,n+1,"angle:setflag");
memory->create(setflag_a,n+1,"angle:setflag_a");
memory->create(setflag_bb,n+1,"angle:setflag_bb");
memory->create(setflag_ba,n+1,"angle:setflag_ba");
for (int i = 1; i <= n; i++)
setflag[i] = setflag_a[i] = setflag_bb[i] = setflag_ba[i] = 0;
}