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programming style and format updates

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This commit is contained in:
Axel Kohlmeyer
2022-04-12 22:52:07 -04:00
parent 467cae9436
commit ef4e41d2a2
28 changed files with 580 additions and 787 deletions
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28
src/set.cpp
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@ -950,28 +950,26 @@ void Set::set(int keyword)
else
error->one(FLERR,"Cannot set quaternion for atom that has none");
if (domain->dimension == 2 && (xvalue != 0.0 || yvalue != 0.0))
error->one(FLERR,"Cannot set quaternion with xy components "
"for 2d system");
error->one(FLERR,"Cannot set quaternion with xy components for 2d system");
double theta2 = MY_PI2 * wvalue/180.0;
double sintheta2 = sin(theta2);
const double theta2 = MY_PI2 * wvalue/180.0;
const double sintheta2 = sin(theta2);
double temp[4];
temp[0] = cos(theta2);
temp[1] = xvalue * sintheta2;
temp[2] = yvalue * sintheta2;
temp[3] = zvalue * sintheta2;
MathExtra::qnormalize(temp);
if (atom->quat_flag) {
double temp[4];
temp[0] = cos(theta2);
temp[1] = xvalue * sintheta2;
temp[2] = yvalue * sintheta2;
temp[3] = zvalue * sintheta2;
MathExtra::qnormalize(temp);
quat2[i][0] = temp[0];
quat2[i][1] = temp[1];
quat2[i][2] = temp[2];
quat2[i][3] = temp[3];
} else {
quat[0] = cos(theta2);
quat[1] = xvalue * sintheta2;
quat[2] = yvalue * sintheta2;
quat[3] = zvalue * sintheta2;
MathExtra::qnormalize(quat);
quat[0] = temp[0];
quat[1] = temp[1];
quat[2] = temp[2];
quat[3] = temp[3];
}
}