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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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36
src/fix_move.cpp
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@ -46,10 +46,10 @@ enum{EQUAL,ATOM};
FixMove::FixMove(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg),
xvarstr(NULL), yvarstr(NULL), zvarstr(NULL), vxvarstr(NULL),
vyvarstr(NULL), vzvarstr(NULL),
xoriginal(NULL), toriginal(NULL), qoriginal(NULL),
displace(NULL), velocity(NULL)
xvarstr(nullptr), yvarstr(nullptr), zvarstr(nullptr), vxvarstr(nullptr),
vyvarstr(nullptr), vzvarstr(nullptr),
xoriginal(nullptr), toriginal(nullptr), qoriginal(nullptr),
displace(nullptr), velocity(nullptr)
{
if (narg < 4) error->all(FLERR,"Illegal fix move command");
@ -127,37 +127,37 @@ FixMove::FixMove(LAMMPS *lmp, int narg, char **arg) :
if (narg < 10) error->all(FLERR,"Illegal fix move command");
iarg = 10;
mstyle = VARIABLE;
if (strcmp(arg[4],"NULL") == 0) xvarstr = NULL;
if (strcmp(arg[4],"NULL") == 0) xvarstr = nullptr;
else if (strstr(arg[4],"v_") == arg[4]) {
int n = strlen(&arg[4][2]) + 1;
xvarstr = new char[n];
strcpy(xvarstr,&arg[4][2]);
} else error->all(FLERR,"Illegal fix move command");
if (strcmp(arg[5],"NULL") == 0) yvarstr = NULL;
if (strcmp(arg[5],"NULL") == 0) yvarstr = nullptr;
else if (strstr(arg[5],"v_") == arg[5]) {
int n = strlen(&arg[5][2]) + 1;
yvarstr = new char[n];
strcpy(yvarstr,&arg[5][2]);
} else error->all(FLERR,"Illegal fix move command");
if (strcmp(arg[6],"NULL") == 0) zvarstr = NULL;
if (strcmp(arg[6],"NULL") == 0) zvarstr = nullptr;
else if (strstr(arg[6],"v_") == arg[6]) {
int n = strlen(&arg[6][2]) + 1;
zvarstr = new char[n];
strcpy(zvarstr,&arg[6][2]);
} else error->all(FLERR,"Illegal fix move command");
if (strcmp(arg[7],"NULL") == 0) vxvarstr = NULL;
if (strcmp(arg[7],"NULL") == 0) vxvarstr = nullptr;
else if (strstr(arg[7],"v_") == arg[7]) {
int n = strlen(&arg[7][2]) + 1;
vxvarstr = new char[n];
strcpy(vxvarstr,&arg[7][2]);
} else error->all(FLERR,"Illegal fix move command");
if (strcmp(arg[8],"NULL") == 0) vyvarstr = NULL;
if (strcmp(arg[8],"NULL") == 0) vyvarstr = nullptr;
else if (strstr(arg[8],"v_") == arg[8]) {
int n = strlen(&arg[8][2]) + 1;
vyvarstr = new char[n];
strcpy(vyvarstr,&arg[8][2]);
} else error->all(FLERR,"Illegal fix move command");
if (strcmp(arg[9],"NULL") == 0) vzvarstr = NULL;
if (strcmp(arg[9],"NULL") == 0) vzvarstr = nullptr;
else if (strstr(arg[9],"v_") == arg[9]) {
int n = strlen(&arg[9][2]) + 1;
vzvarstr = new char[n];
@ -259,7 +259,7 @@ FixMove::FixMove(LAMMPS *lmp, int narg, char **arg) :
atom->add_callback(Atom::GROW);
atom->add_callback(Atom::RESTART);
displace = velocity = NULL;
displace = velocity = nullptr;
// AtomVec pointers to retrieve per-atom storage of extra quantities
@ -297,7 +297,7 @@ FixMove::FixMove(LAMMPS *lmp, int narg, char **arg) :
if (quat_flag) {
double *quat;
for (int i = 0; i < nlocal; i++) {
quat = NULL;
quat = nullptr;
if (mask[i] & groupbit) {
if (ellipsoid_flag && ellipsoid[i] >= 0)
quat = avec_ellipsoid->bonus[ellipsoid[i]].quat;
@ -439,9 +439,9 @@ void FixMove::init()
memory->destroy(displace);
memory->destroy(velocity);
if (displaceflag) memory->create(displace,maxatom,3,"move:displace");
else displace = NULL;
else displace = nullptr;
if (velocityflag) memory->create(velocity,maxatom,3,"move:velocity");
else velocity = NULL;
else velocity = nullptr;
if (strstr(update->integrate_style,"respa"))
nlevels_respa = ((Respa *) update->integrate)->nlevels;
@ -664,7 +664,7 @@ void FixMove::initial_integrate(int /*vflag*/)
// angmom for ellipsoids, tris, and bodies
if (angmom_flag) {
quat = inertia = NULL;
quat = inertia = nullptr;
if (ellipsoid_flag && ellipsoid[i] >= 0) {
quat = avec_ellipsoid->bonus[ellipsoid[i]].quat;
shape = avec_ellipsoid->bonus[ellipsoid[i]].shape;
@ -701,7 +701,7 @@ void FixMove::initial_integrate(int /*vflag*/)
// quats for ellipsoids, tris, and bodies
if (quat_flag) {
quat = NULL;
quat = nullptr;
if (ellipsoid_flag && ellipsoid[i] >= 0)
quat = avec_ellipsoid->bonus[ellipsoid[i]].quat;
else if (tri_flag && tri[i] >= 0)
@ -873,7 +873,7 @@ void FixMove::initial_integrate(int /*vflag*/)
}
/* ----------------------------------------------------------------------
final NVE of particles with NULL components
final NVE of particles with nullptr components
------------------------------------------------------------------------- */
void FixMove::final_integrate()
@ -1121,7 +1121,7 @@ void FixMove::set_arrays(int i)
// quats for ellipsoids, tris, and bodies
if (quat_flag) {
quat = NULL;
quat = nullptr;
if (ellipsoid_flag && ellipsoid[i] >= 0)
quat = avec_ellipsoid->bonus[ellipsoid[i]].quat;
else if (tri_flag && tri[i] >= 0)