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Merge branch 'master' into symbolic-atom-constants

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This commit is contained in:
Axel Kohlmeyer
2020-09-15 17:44:31 -04:00
parent 618b08dcfc cebf6d33ba
commit 0f6a34775c
1186 changed files with 8448 additions and 8360 deletions
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6
src/set.cpp
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@ -74,7 +74,7 @@ void Set::command(int narg, char **arg)
int n = strlen(arg[1]) + 1;
id = new char[n];
strcpy(id,arg[1]);
select = NULL;
select = nullptr;
selection(atom->nlocal);
// loop over keyword/value pairs
@ -689,7 +689,7 @@ void Set::set(int keyword)
{
// evaluate atom-style variable(s) if necessary
vec1 = vec2 = vec3 = vec4 = NULL;
vec1 = vec2 = vec3 = vec4 = nullptr;
if (varflag) {
int nlocal = atom->nlocal;
@ -907,7 +907,7 @@ void Set::set(int keyword)
// enforce quat rotation vector in z dir for 2d systems
else if (keyword == QUAT) {
double *quat = NULL;
double *quat = nullptr;
if (avec_ellipsoid && atom->ellipsoid[i] >= 0)
quat = avec_ellipsoid->bonus[atom->ellipsoid[i]].quat;
else if (avec_tri && atom->tri[i] >= 0)