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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@3573 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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This commit is contained in:
sjplimp
2009-12-18 16:57:20 +00:00
parent 3f887c7aff
commit e13c488f96
5 changed files with 32 additions and 26 deletions
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25
src/compute_angle_local.cpp
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@ -47,14 +47,14 @@ ComputeAngleLocal::ComputeAngleLocal(LAMMPS *lmp, int narg, char **arg) :
which = new int[nvalues];
pack_choice = new FnPtrPack[nvalues];
dflag = eflag = 0;
tflag = eflag = 0;
int i;
for (int iarg = 3; iarg < narg; iarg++) {
i = iarg-3;
if (strcmp(arg[iarg],"theta") == 0) {
dflag = 1;
tflag = 1;
which[i] = THETA;
pack_choice[i] = &ComputeAngleLocal::pack_theta;
} else if (strcmp(arg[iarg],"energy") == 0) {
@ -124,6 +124,7 @@ void ComputeAngleLocal::compute_local()
if angle is deleted (type = 0), do not count
if angle is turned off (type < 0), still count
if flag is set, compute requested info about angle
if angle is turned off (type < 0), energy = 0.0
------------------------------------------------------------------------- */
int ComputeAngleLocal::compute_angles(int flag)
@ -143,6 +144,7 @@ int ComputeAngleLocal::compute_angles(int flag)
int nlocal = atom->nlocal;
Angle *angle = force->angle;
double PI = 4.0*atan(1.0);
int m = 0;
for (atom2 = 0; atom2 < nlocal; atom2++) {
@ -153,10 +155,10 @@ int ComputeAngleLocal::compute_angles(int flag)
if (atom1 < 0 || !(mask[atom1] & groupbit)) continue;
atom3 = atom->map(angle_atom3[atom2][i]);
if (atom3 < 0 || !(mask[atom3] & groupbit)) continue;
if (angle_type[atom2][i] == 0) continue;
if (flag) {
if (dflag) {
if (tflag) {
delx1 = x[atom1][0] - x[atom2][0];
dely1 = x[atom1][1] - x[atom2][1];
delz1 = x[atom1][2] - x[atom2][2];
@ -179,11 +181,14 @@ int ComputeAngleLocal::compute_angles(int flag)
c /= r1*r2;
if (c > 1.0) c = 1.0;
if (c < -1.0) c = -1.0;
theta[m] = acos(c);
theta[m] = 180.0*acos(c)/PI;
}
if (eflag)
energy[m] = angle->single(angle_type[atom1][i],atom1,atom2,atom3);
if (eflag) {
if (angle_type[atom2][i] > 0)
energy[m] = angle->single(angle_type[atom2][i],atom1,atom2,atom3);
else energy[m] = 0.0;
}
}
m++;
@ -221,7 +226,7 @@ void ComputeAngleLocal::reallocate(int n)
while (nmax < n) nmax += DELTA;
if (dflag) {
if (tflag) {
memory->sfree(theta);
theta = (double *) memory->smalloc(nmax*sizeof(double),
"bond/local:theta");
@ -233,7 +238,7 @@ void ComputeAngleLocal::reallocate(int n)
}
if (nvalues == 1) {
if (dflag) vector_local = theta;
if (tflag) vector_local = theta;
if (eflag) vector_local = energy;
} else {
memory->destroy_2d_double_array(array);
@ -250,7 +255,7 @@ void ComputeAngleLocal::reallocate(int n)
double ComputeAngleLocal::memory_usage()
{
double bytes = 0.0;
if (dflag) bytes += nmax * sizeof(double);
if (tflag) bytes += nmax * sizeof(double);
if (eflag) bytes += nmax * sizeof(double);
if (nvalues > 1) bytes += nmax*nvalues * sizeof(double);
return bytes;