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use nullptr instead of NULL or 0 where applicable

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This commit is contained in:
Axel Kohlmeyer
2021-10-12 21:47:02 -04:00
parent dd6f49a753
commit 88631372ec
44 changed files with 283 additions and 282 deletions
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4
lib/awpmd/ivutils/include/vector_3.h
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@ -487,7 +487,7 @@ vec_type dist_av(Vector_3 *va1,Vector_3 *va2,int n);
/*e optionally gives the indexes for maximal and minimal difference
va2 can be nullptr, then the norm of va1 is used */
vec_type diff_av(Vector_3 *va1,Vector_3 *va2,int n, int *minind=0, int *maxind=0);
vec_type diff_av(Vector_3 *va1,Vector_3 *va2,int n, int *minind=nullptr, int *maxind=nullptr);
//e finds suitable perpendicular to a vector
Vector_3 FindPerp(const Vector_3 &vAB);
@ -507,7 +507,7 @@ Vector_3 GetIScopei(const Vector_3 *varr,int *indarr,int n,Vector_3* box_min,Vec
// neue Funktionen
//e clears vector array with optional integer index
void clear_vecarri(int n,Vector_3 *vec, int *ind=0);
void clear_vecarri(int n,Vector_3 *vec, int *ind=nullptr);
//e reflects the vector ini+dir*t+0.5*force*t^2 to be inside a box limited by 0 and box sizes
//e changes dir according to the final state

2
lib/poems/body.cpp
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@ -132,6 +132,6 @@ Body* NewBody(int type){
case PARTICLE : // A Particle
return new Particle;
default : // error
return 0;
return nullptr;
}
}

8
lib/poems/colmatmap.cpp
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@ -24,7 +24,7 @@ using namespace std;
ColMatMap::ColMatMap(){
numrows = 0;
elements = 0;
elements = nullptr;
}
ColMatMap::~ColMatMap(){
@ -33,7 +33,7 @@ ColMatMap::~ColMatMap(){
ColMatMap::ColMatMap(const ColMatMap& A){ // copy constructor
numrows = 0;
elements = 0;
elements = nullptr;
Dim(A.numrows);
for(int i=0;i<numrows;i++)
elements[i] = A.elements[i];
@ -41,7 +41,7 @@ ColMatMap::ColMatMap(const ColMatMap& A){ // copy constructor
ColMatMap::ColMatMap(ColMatrix& A){ // copy constructor
numrows = 0;
elements = 0;
elements = nullptr;
Dim(A.GetNumRows());
for(int i=0;i<numrows;i++)
elements[i] = A.GetElementPointer(i);
@ -63,7 +63,7 @@ ColMatrix::ColMatrix(const VirtualMatrix& A){ // copy constructor
ColMatMap::ColMatMap(int m){ // size constructor
numrows = 0;
elements = 0;
elements = nullptr;
Dim(m);
}

10
lib/poems/colmatrix.cpp
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@ -25,7 +25,7 @@ using namespace std;
ColMatrix::ColMatrix(){
numrows = 0;
elements = 0;
elements = nullptr;
}
ColMatrix::~ColMatrix(){
@ -34,7 +34,7 @@ ColMatrix::~ColMatrix(){
ColMatrix::ColMatrix(const ColMatrix& A){ // copy constructor
numrows = 0;
elements = 0;
elements = nullptr;
Dim(A.numrows);
for(int i=0;i<numrows;i++)
elements[i] = A.elements[i];
@ -42,7 +42,7 @@ ColMatrix::ColMatrix(const ColMatrix& A){ // copy constructor
ColMatrix::ColMatrix(const VirtualColMatrix& A){ // copy constructor
numrows = 0;
elements = 0;
elements = nullptr;
Dim(A.GetNumRows());
for(int i=0;i<numrows;i++)
elements[i] = A.BasicGet(i);
@ -54,7 +54,7 @@ ColMatrix::ColMatrix(const VirtualMatrix& A){ // copy constructor
exit(1);
}
numrows = 0;
elements = 0;
elements = nullptr;
Dim(A.GetNumRows());
for(int i=0;i<numrows;i++)
elements[i] = A.BasicGet(i,0);
@ -62,7 +62,7 @@ ColMatrix::ColMatrix(const VirtualMatrix& A){ // copy constructor
ColMatrix::ColMatrix(int m){ // size constructor
numrows = 0;
elements = 0;
elements = nullptr;
Dim(m);
}

8
lib/poems/joint.cpp
View File

@ -27,8 +27,8 @@
using namespace std;
Joint::Joint(){
body1 = body2 = 0;
point1 = point2 = 0;
body1 = body2 = nullptr;
point1 = point2 = nullptr;
pk_C_ko.Identity();
pk_C_k.Identity();
}
@ -165,7 +165,7 @@ Body* Joint::GetBody2(){
Body* Joint::OtherBody(Body* body){
if(body1 == body) return body2;
if(body2 == body) return body1;
return 0;
return nullptr;
}
Vect3* Joint::GetR12(){
@ -243,6 +243,6 @@ Joint* NewJoint(int type){
case SPHERICALJOINT : return new SphericalJoint;
case BODY23JOINT : return new Body23Joint;
case MIXEDJOINT : return new MixedJoint;
default : return 0; // error
default : return nullptr; // error
}
}

16
lib/poems/matrix.cpp
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@ -24,8 +24,8 @@ using namespace std;
Matrix::Matrix(){
numrows = numcols = 0;
rows = 0;
elements = 0;
rows = nullptr;
elements = nullptr;
}
Matrix::~Matrix(){
@ -35,8 +35,8 @@ Matrix::~Matrix(){
Matrix::Matrix(const Matrix& A){
numrows = numcols = 0;
rows = 0;
elements = 0;
rows = nullptr;
elements = nullptr;
Dim(A.numrows,A.numcols);
for(int i=0;i<numrows*numcols;i++)
elements[i] = A.elements[i];
@ -44,8 +44,8 @@ Matrix::Matrix(const Matrix& A){
Matrix::Matrix(const VirtualMatrix& A){
numrows = numcols = 0;
rows = 0;
elements = 0;
rows = nullptr;
elements = nullptr;
Dim(A.GetNumRows(),A.GetNumCols());
for(int i=0;i<numrows;i++)
for(int j=0;j<numcols;j++)
@ -54,8 +54,8 @@ Matrix::Matrix(const VirtualMatrix& A){
Matrix::Matrix(int m, int n){
numrows = numcols = 0;
rows = 0;
elements = 0;
rows = nullptr;
elements = nullptr;
this->Dim(m,n);
}

2
lib/poems/matrixfun.cpp
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@ -36,7 +36,7 @@ VirtualMatrix* NewMatrix(int type){
case MAT4X4 : return new Mat4x4;
case VECT3 : return new Vect3;
case VECT4 : return new Vect4;
default : return 0; // error!
default : return nullptr; // error!
}
}

6
lib/poems/onbody.cpp
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@ -30,9 +30,9 @@ using namespace std;
OnBody::OnBody(){
system_body = 0;
system_joint = 0;
parent = 0;
system_body = nullptr;
system_joint = nullptr;
parent = nullptr;
// these terms have zeros which are NEVER overwritten
sI.Zeros();

4
lib/poems/onsolver.cpp
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@ -28,8 +28,8 @@ using namespace std;
OnSolver::OnSolver(){
numbodies = 0;
bodyarray = 0;
q=0;u=0; qdot=0; udot=0; qdotdot=0;
bodyarray = nullptr;
q=nullptr;u=nullptr; qdot=nullptr; udot=nullptr; qdotdot=nullptr;
type = ONSOLVER;
}

6
lib/poems/poemslist.h
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@ -65,7 +65,7 @@ template<class T> ListElement<T>::ListElement(){
}
template<class T> ListElement<T>::ListElement(T* v){
next = prev = 0;
next = prev = nullptr;
value = v;
}
@ -77,7 +77,7 @@ template<class T> ListElement<T>::~ListElement(){
//
template<class S> List<S>::List(){
head = tail = 0;
head = tail = nullptr;
numelements = 0;
}
@ -181,7 +181,7 @@ template<class S> S** List<S>::CreateArray(){
S** array = new S* [numelements];
ListElement<S>* ele = head;
for(int i=0;ele != 0;i++){
for(int i=0;ele != nullptr;i++){
array[i] = ele->value;
ele = ele->next;
}

2
lib/poems/poemsobject.cpp
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@ -20,7 +20,7 @@
#include <cstring>
POEMSObject::POEMSObject(){
name = 0;
name = nullptr;
ChangeName((const char*)"unnamed");
ID = -1;
}

4
lib/poems/poemstree.h
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@ -96,8 +96,8 @@ public:
// constructor
Tree::Tree()
{
root = 0;
current = 0;
root = nullptr;
current = nullptr;
size = 0;
DeleteAuxData = nullptr;
}

2
lib/poems/point.cpp
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@ -39,6 +39,6 @@ Point* NewPoint(int type){
case FIXEDPOINT : // A Fixed Point
return new FixedPoint();
default : // error
return 0;
return nullptr;
}
}

10
lib/poems/rowmatrix.cpp
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@ -24,7 +24,7 @@ using namespace std;
RowMatrix::RowMatrix(){
numcols = 0;
elements = 0;
elements = nullptr;
}
RowMatrix::~RowMatrix(){
@ -33,7 +33,7 @@ RowMatrix::~RowMatrix(){
RowMatrix::RowMatrix(const RowMatrix& A){ // copy constructor
numcols = 0;
elements = 0;
elements = nullptr;
Dim(A.numcols);
for(int i=0;i<numcols;i++)
elements[i] = A.elements[i];
@ -41,7 +41,7 @@ RowMatrix::RowMatrix(const RowMatrix& A){ // copy constructor
RowMatrix::RowMatrix(const VirtualRowMatrix& A){ // copy constructor
numcols = 0;
elements = 0;
elements = nullptr;
Dim(A.GetNumCols());
for(int i=0;i<numcols;i++)
elements[i] = A.BasicGet(i);
@ -53,7 +53,7 @@ RowMatrix::RowMatrix(const VirtualMatrix& A){ // copy constructor
exit(1);
}
numcols = 0;
elements = 0;
elements = nullptr;
Dim(A.GetNumCols());
for(int i=0;i<numcols;i++)
elements[i] = A.BasicGet(i,0);
@ -61,7 +61,7 @@ RowMatrix::RowMatrix(const VirtualMatrix& A){ // copy constructor
RowMatrix::RowMatrix(int n){ // size constructor
numcols = 0;
elements = 0;
elements = nullptr;
Dim(n);
}

4
lib/poems/system.cpp
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@ -179,7 +179,7 @@ void System::WriteOut(ostream& out){
int i = 0;
Body* body;
ListElement<Body>* b_ele = bodies.GetHeadElement();
while(b_ele !=0){
while(b_ele !=nullptr){
out << i << ' ';
body = b_ele->value;
@ -200,7 +200,7 @@ void System::WriteOut(ostream& out){
i = 0;
Joint* joint;
ListElement<Joint>* j_ele = joints.GetHeadElement();
while(j_ele !=0){
while(j_ele !=nullptr){
out << i << ' ';
joint = j_ele->value;

2
src/EXTRA-DUMP/xdr_compat.cpp
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@ -604,7 +604,7 @@ xdrstdio_create (XDR *xdrs, FILE *file, enum xdr_op op)
xdrs->x_ops = (struct xdr_ops *) &xdrstdio_ops;
xdrs->x_private = (char *) file;
xdrs->x_handy = 0;
xdrs->x_base = 0;
xdrs->x_base = nullptr;
}
/*

2
src/EXTRA-FIX/fix_ttm.cpp
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@ -77,7 +77,7 @@ FixTTM::FixTTM(LAMMPS *lmp, int narg, char **arg) :
nzgrid = utils::inumeric(FLERR,arg[12],false,lmp);
tinit = 0.0;
infile = outfile = NULL;
infile = outfile = nullptr;
int iarg = 13;
while (iarg < narg) {

12
src/KIM/pair_kim.cpp
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@ -148,7 +148,7 @@ PairKIM::PairKIM(LAMMPS *lmp) :
PairKIM::~PairKIM()
{
// clean up kim_modelname
if (kim_modelname != 0) delete [] kim_modelname;
if (kim_modelname != nullptr) delete [] kim_modelname;
// clean up lammps atom species number to unique particle names mapping
if (lmps_unique_elements)
@ -169,7 +169,7 @@ PairKIM::~PairKIM()
// clean up lmps_stripped_neigh_ptr
if (lmps_stripped_neigh_ptr) {
delete [] lmps_stripped_neigh_ptr;
lmps_stripped_neigh_ptr = 0;
lmps_stripped_neigh_ptr = nullptr;
}
// clean up allocated memory for standard Pair class usage
@ -184,7 +184,7 @@ PairKIM::~PairKIM()
// clean up neighborlist pointers
if (neighborLists) {
delete [] neighborLists;
neighborLists = 0;
neighborLists = nullptr;
}
// clean up KIM interface (if necessary)
@ -330,9 +330,9 @@ void PairKIM::settings(int narg, char **arg)
set_lmps_flags();
// set KIM Model name
if (kim_modelname != 0) {
if (kim_modelname != nullptr) {
delete [] kim_modelname;
kim_modelname = 0;
kim_modelname = nullptr;
}
kim_modelname = utils::strdup(arg[0]);
@ -385,7 +385,7 @@ void PairKIM::coeff(int narg, char **arg)
delete [] lmps_unique_elements;
}
lmps_unique_elements = new char*[atom->ntypes];
for (i = 0; i < atom->ntypes; i++) lmps_unique_elements[i] = 0;
for (i = 0; i < atom->ntypes; i++) lmps_unique_elements[i] = nullptr;
// Assume all species arguments are valid
// errors will be detected by below

2
src/MGPT/mgpt_readpot.cpp
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@ -166,7 +166,7 @@ void potdata::readpot(const char *parmin_file,const char *potin_file,const doubl
int ipotx,modex; double pnx;
double vol0;
double *vatab,*vbtab,*vctab,*vdtab,*vetab,*p1tab,*altab,*vpairtab = 0;
double *vatab,*vbtab,*vctab,*vdtab,*vetab,*p1tab,*altab,*vpairtab = nullptr;
double *r0rwstab,*evol0tab;
double (*C)[4];
double *y,*dy;

2
src/MGPT/mgpt_readpot.h
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@ -320,7 +320,7 @@ struct potdata2 {
tdeppot.devol0 = maketempspline(ntemp,potlist,&(potlist[0].devol0));
tdeppot.ddl[0] = 0;
tdeppot.ddl[0] = nullptr;
for(int k = 1; k<=4; k++)
tdeppot.ddl[k] = maketempspline(ntemp,potlist,&(potlist[0].ddl[k]));

32
src/MGPT/pair_mgpt.cpp
View File

@ -222,8 +222,8 @@ PairMGPT::triplet_data *PairMGPT::get_triplet(const double xx[][3],int i,int j,i
double t0,t1;
bond_data *bij = 0,*bik = 0;
triplet_data *tptr = 0;
bond_data *bij = nullptr,*bik = nullptr;
triplet_data *tptr = nullptr;
t0 = gettime();
if (recompute == 0) {
@ -231,7 +231,7 @@ PairMGPT::triplet_data *PairMGPT::get_triplet(const double xx[][3],int i,int j,i
bik = bhash->Lookup(Doublet(i,k));
}
if (bij == 0) {
if (bij == nullptr) {
if (recompute == 0)
bij = bhash->Insert(Doublet(i,j));
else
@ -242,7 +242,7 @@ PairMGPT::triplet_data *PairMGPT::get_triplet(const double xx[][3],int i,int j,i
make_bond(xx,j,i,bij);
}
if (bik == 0) {
if (bik == nullptr) {
if (recompute == 0)
bik = bhash->Insert(Doublet(i,k));
else
@ -256,7 +256,7 @@ PairMGPT::triplet_data *PairMGPT::get_triplet(const double xx[][3],int i,int j,i
t_make_b += t1-t0;
t0 = gettime();
if (bij != 0 && bij != 0) {
if (bij != nullptr && bij != nullptr) {
tptr = twork;
make_triplet(bij,bik,tptr);
*dvir_ij_p = bij->fl_deriv_sum;
@ -933,7 +933,7 @@ void PairMGPT::compute_x(const int *nnei,const int * const *nlist,
const int ski = (k < i) ? 1 : -1;
T12 = T23 = T31 = 0;
T12 = T23 = T31 = nullptr;
mj = first[j];
/*
@ -1042,7 +1042,7 @@ void PairMGPT::compute_x(const int *nnei,const int * const *nlist,
accumulate_forces_3(w3);
}
if (T12 != 0) {
if (T12 != nullptr) {
//printf("T12 i,j,k = %d,%d,%d\n",i,j,k);
mcount++;
if (three_body_energies && evflag) {
@ -1098,7 +1098,7 @@ void PairMGPT::compute_x(const int *nnei,const int * const *nlist,
accumulate_forces_3(w3);
}
if (T23 != 0) {
if (T23 != nullptr) {
//printf("T23 i,j,k = %d,%d,%d\n",i,j,k);
mcount++;
if (three_body_energies && evflag) {
@ -1154,7 +1154,7 @@ void PairMGPT::compute_x(const int *nnei,const int * const *nlist,
}
if (T31 != 0) {
if (T31 != nullptr) {
//printf("T31 i,j,k = %d,%d,%d\n",i,j,k);
mcount++;
if (three_body_energies && evflag) {
@ -1327,15 +1327,15 @@ void PairMGPT::compute_x(const int *nnei,const int * const *nlist,
tr1 = tr2 = tr3 = 0.0;
dvir_im = dvir_jm = dvir_km = 0.0;
T45 = T56 = T64 = 0;
if (T12 != 0 && c_km && c_im)
T45 = T56 = T64 = nullptr;
if (T12 != nullptr && c_km && c_im)
T45 = get_triplet(xx,m,i,k,&bond_hash,&T45work,&dvir_im,&dvir_km);
if (T23 != 0 && c_im && c_jm)
if (T23 != nullptr && c_im && c_jm)
T56 = get_triplet(xx,m,i,j,&bond_hash,&T56work,&dvir_im,&dvir_jm);
if (T31 != 0 && c_jm && c_km)
if (T31 != nullptr && c_jm && c_km)
T64 = get_triplet(xx,m,j,k,&bond_hash,&T64work,&dvir_jm,&dvir_km);
if (T12 != 0 && T45 != 0) {
if (T12 != nullptr && T45 != nullptr) {
if (four_body_energies && evflag) {
tr1 = transtrace(T12->H1H2,T45->H1H2);
double dvir = ( (dvir_ij + dvir_jk + dvir_im + dvir_km)*splinepot.ve +
@ -1364,7 +1364,7 @@ void PairMGPT::compute_x(const int *nnei,const int * const *nlist,
accumulate_forces_4(w4);
}
if (T23 != 0 && T56 != 0) {
if (T23 != nullptr && T56 != nullptr) {
if (four_body_energies && evflag) {
tr2 = transtrace(T23->H1H2,T56->H1H2);
double dvir = ( (dvir_ki + dvir_jk + dvir_im + dvir_jm)*splinepot.ve +
@ -1394,7 +1394,7 @@ void PairMGPT::compute_x(const int *nnei,const int * const *nlist,
}
if (T31 != 0 && T64 != 0) {
if (T31 != nullptr && T64 != nullptr) {
if (four_body_energies && evflag) {
tr3 = transtrace(T31->H1H2,T64->H1H2);
double dvir = ( (dvir_ki + dvir_ij + dvir_jm + dvir_km)*splinepot.ve +

26
src/MGPT/pair_mgpt.h
View File

@ -146,7 +146,7 @@ public:
table = new Link *[size];
for(int i = 0; i<size; i++)
table[i] = 0;
table[i] = nullptr;
/* Counters for statistics */
maxlength = 0;
@ -157,7 +157,7 @@ public:
~Hash() {
for(int i = 0; i<size; i++) {
Link *p = table[i];
while(p != 0) {
while(p != nullptr) {
Link *q = p->next;
delete p;
p = q;
@ -188,9 +188,9 @@ public:
return &table[idx]->data;
} else { /* This is for threading... and incomplete */
typedef Link *LinkPtr;
LinkPtr ptr = table[idx],last = 0,dataptr = new Link(key,0);
LinkPtr ptr = table[idx],last = nullptr,dataptr = new Link(key,nullptr);
while(ptr != 0) {
while(ptr != nullptr) {
last = ptr;
ptr = ptr->next;
}
@ -241,7 +241,7 @@ public:
p = table[idx];
while(p != 0 && !(p->key == key)) {
while(p != nullptr && !(p->key == key)) {
p = p->next;
count = count + 1;
}
@ -251,9 +251,9 @@ public:
nsearch = nsearch + 1;
nstep = nstep + count;
if(p != 0) p->hits++;
if(p != nullptr) p->hits++;
return (p == 0) ? 0 : &p->data;
return (p == nullptr) ? nullptr : &p->data;
}
};
@ -469,8 +469,8 @@ public:
return 0;
}
double get_weight(const int triclinic,
const double a[3] = 0,const double b[3] = 0,
const double c[3] = 0,const double d[3] = 0) {
const double a[3] = nullptr,const double b[3] = nullptr,
const double c[3] = nullptr,const double d[3] = nullptr) {
const double
*s0 = triclinic ? domain->sublo_lamda : domain->sublo,
*s1 = triclinic ? domain->subhi_lamda : domain->subhi;
@ -479,10 +479,10 @@ public:
for(int p = 0; p<3; p++) {
double cog = 0.0,q,w,n = 0.0;
if(a != 0) { cog = cog + a[p]; n = n + 1; }
if(b != 0) { cog = cog + b[p]; n = n + 1; }
if(c != 0) { cog = cog + c[p]; n = n + 1; }
if(d != 0) { cog = cog + d[p]; n = n + 1; }
if(a != nullptr) { cog = cog + a[p]; n = n + 1; }
if(b != nullptr) { cog = cog + b[p]; n = n + 1; }
if(c != nullptr) { cog = cog + c[p]; n = n + 1; }
if(d != nullptr) { cog = cog + d[p]; n = n + 1; }
cog = cog * (1.0/n);
if(cog < 0.5*(s0[p]+s1[p])) q = cog - s0[p];

2
src/ML-IAP/mliap_model_python.cpp
View File

@ -62,7 +62,7 @@ MLIAPModelPython::MLIAPModelPython(LAMMPS *lmp, char *coefffilename) :
// if LAMMPS_POTENTIALS environment variable is set, add it to PYTHONPATH as well
const char *potentials_path = getenv("LAMMPS_POTENTIALS");
if (potentials_path != NULL) { PyList_Append(py_path, PY_STRING_FROM_STRING(potentials_path)); }
if (potentials_path != nullptr) { PyList_Append(py_path, PY_STRING_FROM_STRING(potentials_path)); }
PyGILState_Release(gstate);
if (coefffilename) read_coeffs(coefffilename);

2
src/ML-IAP/mliap_model_python.h
View File

@ -20,7 +20,7 @@ namespace LAMMPS_NS {
class MLIAPModelPython : public MLIAPModel {
public:
MLIAPModelPython(LAMMPS *, char * = NULL);
MLIAPModelPython(LAMMPS *, char * = nullptr);
~MLIAPModelPython();
virtual int get_nparams();
virtual int get_gamma_nnz(class MLIAPData *);

12
src/ML-RANN/rann_fingerprint_bond.cpp
View File

@ -77,26 +77,26 @@ bool Fingerprint_bond::parse_values(std::string constant,std::vector<std::string
int nwords,l;
nwords=line1.size();
if (constant.compare("re")==0) {
re = strtod(line1[0].c_str(),NULL);
re = strtod(line1[0].c_str(),nullptr);
}
else if (constant.compare("rc")==0) {
rc = strtod(line1[0].c_str(),NULL);
rc = strtod(line1[0].c_str(),nullptr);
}
else if (constant.compare("alphak")==0) {
delete[] alpha_k;
alpha_k = new double[nwords];
for (l=0;l<nwords;l++) {
alpha_k[l]=strtod(line1[l].c_str(),NULL);
alpha_k[l]=strtod(line1[l].c_str(),nullptr);
}
}
else if (constant.compare("dr")==0) {
dr = strtod(line1[0].c_str(),NULL);
dr = strtod(line1[0].c_str(),nullptr);
}
else if (constant.compare("k")==0) {
kmax = strtol(line1[0].c_str(),NULL,10);
kmax = strtol(line1[0].c_str(),nullptr,10);
}
else if (constant.compare("m")==0) {
mlength = strtol(line1[0].c_str(),NULL,10);
mlength = strtol(line1[0].c_str(),nullptr,10);
}
else pair->errorf(FLERR,"Undefined value for bond power");
if (re!=0.0 && rc!=0.0 && alpha_k[0]!=-1 && dr!=0.0 && mlength!=0 && kmax!=0)return true;

12
src/ML-RANN/rann_fingerprint_bondscreened.cpp
View File

@ -78,26 +78,26 @@ bool Fingerprint_bondscreened::parse_values(std::string constant,std::vector<std
int nwords,l;
nwords=line1.size();
if (constant.compare("re")==0) {
re = strtod(line1[0].c_str(),NULL);
re = strtod(line1[0].c_str(),nullptr);
}
else if (constant.compare("rc")==0) {
rc = strtod(line1[0].c_str(),NULL);
rc = strtod(line1[0].c_str(),nullptr);
}
else if (constant.compare("alphak")==0) {
delete[] alpha_k;
alpha_k = new double[nwords];
for (l=0;l<nwords;l++) {
alpha_k[l]=strtod(line1[l].c_str(),NULL);
alpha_k[l]=strtod(line1[l].c_str(),nullptr);
}
}
else if (constant.compare("dr")==0) {
dr = strtod(line1[0].c_str(),NULL);
dr = strtod(line1[0].c_str(),nullptr);
}
else if (constant.compare("k")==0) {
kmax = strtol(line1[0].c_str(),NULL,10);
kmax = strtol(line1[0].c_str(),nullptr,10);
}
else if (constant.compare("m")==0) {
mlength = strtol(line1[0].c_str(),NULL,10);
mlength = strtol(line1[0].c_str(),nullptr,10);
}
else pair->errorf(FLERR,"Undefined value for bond power");
if (re!=0.0 && rc!=0.0 && alpha_k[0]!=-1 && dr!=0.0 && mlength!=0 && kmax!=0)return true;

12
src/ML-RANN/rann_fingerprint_bondscreenedspin.cpp
View File

@ -79,26 +79,26 @@ bool Fingerprint_bondscreenedspin::parse_values(std::string constant,std::vector
int nwords,l;
nwords=line1.size();
if (constant.compare("re")==0) {
re = strtod(line1[0].c_str(),NULL);
re = strtod(line1[0].c_str(),nullptr);
}
else if (constant.compare("rc")==0) {
rc = strtod(line1[0].c_str(),NULL);
rc = strtod(line1[0].c_str(),nullptr);
}
else if (constant.compare("alphak")==0) {
delete[] alpha_k;
alpha_k = new double[nwords];
for (l=0;l<nwords;l++) {
alpha_k[l]=strtod(line1[l].c_str(),NULL);
alpha_k[l]=strtod(line1[l].c_str(),nullptr);
}
}
else if (constant.compare("dr")==0) {
dr = strtod(line1[0].c_str(),NULL);
dr = strtod(line1[0].c_str(),nullptr);
}
else if (constant.compare("k")==0) {
kmax = strtol(line1[0].c_str(),NULL,10);
kmax = strtol(line1[0].c_str(),nullptr,10);
}
else if (constant.compare("m")==0) {
mlength = strtol(line1[0].c_str(),NULL,10);
mlength = strtol(line1[0].c_str(),nullptr,10);
}
else pair->errorf(FLERR,"Undefined value for bond power");
if (re!=0.0 && rc!=0.0 && alpha_k[0]!=-1 && dr!=0.0 && mlength!=0 && kmax!=0)return true;

12
src/ML-RANN/rann_fingerprint_bondspin.cpp
View File

@ -78,26 +78,26 @@ bool Fingerprint_bondspin::parse_values(std::string constant,std::vector<std::st
int nwords,l;
nwords=line1.size();
if (constant.compare("re")==0) {
re = strtod(line1[0].c_str(),NULL);
re = strtod(line1[0].c_str(),nullptr);
}
else if (constant.compare("rc")==0) {
rc = strtod(line1[0].c_str(),NULL);
rc = strtod(line1[0].c_str(),nullptr);
}
else if (constant.compare("alphak")==0) {
delete[] alpha_k;
alpha_k = new double[nwords];
for (l=0;l<nwords;l++) {
alpha_k[l]=strtod(line1[l].c_str(),NULL);
alpha_k[l]=strtod(line1[l].c_str(),nullptr);
}
}
else if (constant.compare("dr")==0) {
dr = strtod(line1[0].c_str(),NULL);
dr = strtod(line1[0].c_str(),nullptr);
}
else if (constant.compare("k")==0) {
kmax = strtol(line1[0].c_str(),NULL,10);
kmax = strtol(line1[0].c_str(),nullptr,10);
}
else if (constant.compare("m")==0) {
mlength = strtol(line1[0].c_str(),NULL,10);
mlength = strtol(line1[0].c_str(),nullptr,10);
}
else pair->errorf(FLERR,"Undefined value for bond power");
if (re!=0.0 && rc!=0.0 && alpha_k[0]!=-1 && dr!=0.0 && mlength!=0 && kmax!=0)return true;

14
src/ML-RANN/rann_fingerprint_radial.cpp
View File

@ -67,30 +67,30 @@ bool Fingerprint_radial::parse_values(std::string constant,std::vector<std::stri
int l;
int nwords=line1.size();
if (constant.compare("re")==0) {
re = strtod(line1[0].c_str(),NULL);
re = strtod(line1[0].c_str(),nullptr);
}
else if (constant.compare("rc")==0) {
rc = strtod(line1[0].c_str(),NULL);
rc = strtod(line1[0].c_str(),nullptr);
}
else if (constant.compare("alpha")==0) {
delete[] alpha;
alpha = new double[nwords];
for (l=0;l<nwords;l++) {
alpha[l]=strtod(line1[l].c_str(),NULL);
alpha[l]=strtod(line1[l].c_str(),nullptr);
}
}
else if (constant.compare("dr")==0) {
dr = strtod(line1[0].c_str(),NULL);
dr = strtod(line1[0].c_str(),nullptr);
}
else if (constant.compare("n")==0) {
nmax = strtol(line1[0].c_str(),NULL,10);
nmax = strtol(line1[0].c_str(),nullptr,10);
}
else if (constant.compare("o")==0) {
omin = strtol(line1[0].c_str(),NULL,10);
omin = strtol(line1[0].c_str(),nullptr,10);
}
else pair->errorf(FLERR,"Undefined value for radial power");
//code will run with default o=0 if o is never specified. All other values must be defined in potential file.
if (re!=0 && rc!=0 && alpha!=0 && dr!=0 && nmax!=0)return true;
if (re!=0 && rc!=0 && alpha!=nullptr && dr!=0 && nmax!=0)return true;
return false;
}

14
src/ML-RANN/rann_fingerprint_radialscreened.cpp
View File

@ -68,30 +68,30 @@ bool Fingerprint_radialscreened::parse_values(std::string constant,std::vector<s
int l;
int nwords=line1.size();
if (constant.compare("re")==0) {
re = strtod(line1[0].c_str(),NULL);
re = strtod(line1[0].c_str(),nullptr);
}
else if (constant.compare("rc")==0) {
rc = strtod(line1[0].c_str(),NULL);
rc = strtod(line1[0].c_str(),nullptr);
}
else if (constant.compare("alpha")==0) {
delete[] alpha;
alpha = new double[nwords];
for (l=0;l<nwords;l++) {
alpha[l]=strtod(line1[l].c_str(),NULL);
alpha[l]=strtod(line1[l].c_str(),nullptr);
}
}
else if (constant.compare("dr")==0) {
dr = strtod(line1[0].c_str(),NULL);
dr = strtod(line1[0].c_str(),nullptr);
}
else if (constant.compare("n")==0) {
nmax = strtol(line1[0].c_str(),NULL,10);
nmax = strtol(line1[0].c_str(),nullptr,10);
}
else if (constant.compare("o")==0) {
omin = strtol(line1[0].c_str(),NULL,10);
omin = strtol(line1[0].c_str(),nullptr,10);
}
else pair->errorf(FLERR,"Undefined value for radial power");
//code will run with default o=0 if o is never specified. All other values must be defined in potential file.
if (re!=0 && rc!=0 && alpha!=0 && dr!=0 && nmax!=0)return true;
if (re!=0 && rc!=0 && alpha!=nullptr && dr!=0 && nmax!=0)return true;
return false;
}

14
src/ML-RANN/rann_fingerprint_radialscreenedspin.cpp
View File

@ -69,30 +69,30 @@ bool Fingerprint_radialscreenedspin::parse_values(std::string constant,std::vect
int l;
int nwords=line1.size();
if (constant.compare("re")==0) {
re = strtod(line1[0].c_str(),NULL);
re = strtod(line1[0].c_str(),nullptr);
}
else if (constant.compare("rc")==0) {
rc = strtod(line1[0].c_str(),NULL);
rc = strtod(line1[0].c_str(),nullptr);
}
else if (constant.compare("alpha")==0) {
delete[] alpha;
alpha = new double[nwords];
for (l=0;l<nwords;l++) {
alpha[l]=strtod(line1[l].c_str(),NULL);
alpha[l]=strtod(line1[l].c_str(),nullptr);
}
}
else if (constant.compare("dr")==0) {
dr = strtod(line1[0].c_str(),NULL);
dr = strtod(line1[0].c_str(),nullptr);
}
else if (constant.compare("n")==0) {
nmax = strtol(line1[0].c_str(),NULL,10);
nmax = strtol(line1[0].c_str(),nullptr,10);
}
else if (constant.compare("o")==0) {
omin = strtol(line1[0].c_str(),NULL,10);
omin = strtol(line1[0].c_str(),nullptr,10);
}
else pair->errorf(FLERR,"Undefined value for radial power");
//code will run with default o=0 if o is never specified. All other values must be defined in potential file.
if (re!=0 && rc!=0 && alpha!=0 && dr!=0 && nmax!=0)return true;
if (re!=0 && rc!=0 && alpha!=nullptr && dr!=0 && nmax!=0)return true;
return false;
}

14
src/ML-RANN/rann_fingerprint_radialspin.cpp
View File

@ -68,30 +68,30 @@ bool Fingerprint_radialspin::parse_values(std::string constant,std::vector<std::
int l;
int nwords=line1.size();
if (constant.compare("re")==0) {
re = strtod(line1[0].c_str(),NULL);
re = strtod(line1[0].c_str(),nullptr);
}
else if (constant.compare("rc")==0) {
rc = strtod(line1[0].c_str(),NULL);
rc = strtod(line1[0].c_str(),nullptr);
}
else if (constant.compare("alpha")==0) {
delete[] alpha;
alpha = new double[nwords];
for (l=0;l<nwords;l++) {
alpha[l]=strtod(line1[l].c_str(),NULL);
alpha[l]=strtod(line1[l].c_str(),nullptr);
}
}
else if (constant.compare("dr")==0) {
dr = strtod(line1[0].c_str(),NULL);
dr = strtod(line1[0].c_str(),nullptr);
}
else if (constant.compare("n")==0) {
nmax = strtol(line1[0].c_str(),NULL,10);
nmax = strtol(line1[0].c_str(),nullptr,10);
}
else if (constant.compare("o")==0) {
omin = strtol(line1[0].c_str(),NULL,10);
omin = strtol(line1[0].c_str(),nullptr,10);
}
else pair->errorf(FLERR,"Undefined value for radial power");
//code will run with default o=0 if o is never specified. All other values must be defined in potential file.
if (re!=0 && rc!=0 && alpha!=0 && dr!=0 && nmax!=0)return true;
if (re!=0 && rc!=0 && alpha!=nullptr && dr!=0 && nmax!=0)return true;
return false;
}

2
src/MOLECULE/dihedral_table.cpp
View File

@ -86,7 +86,7 @@ static int solve_cyc_tridiag( const double diag[], size_t d_stride,
double * c = (double *) malloc (N * sizeof (double));
double * z = (double *) malloc (N * sizeof (double));
if (delta == 0 || gamma == 0 || alpha == 0 || c == 0 || z == 0) {
if (delta == nullptr || gamma == nullptr || alpha == nullptr || c == nullptr || z == nullptr) {
if (warn)
fprintf(stderr,"Internal Cyclic Spline Error: failed to allocate working space\n");

2
src/MOLFILE/molfile_interface.h
View File

@ -113,7 +113,7 @@ class MolfileInterface {
// inquire on interface status
// true if file stream is active.
bool is_open() const { return (_ptr != 0); };
bool is_open() const { return (_ptr != nullptr); };
// true if file format requires or provides atom properties
bool has_props() const { return (_mode & (M_RSTRUCT | M_WSTRUCT)) != 0; };
// true if file format can read or write velocities

8
src/OPENMP/pair_buck_long_coul_long_omp.cpp
View File

@ -332,7 +332,7 @@ void PairBuckLongCoulLongOMP::compute_inner()
loop_setup_thr(ifrom, ito, tid, inum, nthreads);
ThrData *thr = fix->get_thr(tid);
thr->timer(Timer::START);
ev_setup_thr(0, 0, nall, 0, 0, nullptr, thr);
ev_setup_thr(0, 0, nall, nullptr, nullptr, nullptr, thr);
eval_inner(ifrom, ito, thr);
thr->timer(Timer::PAIR);
@ -357,7 +357,7 @@ void PairBuckLongCoulLongOMP::compute_middle()
loop_setup_thr(ifrom, ito, tid, inum, nthreads);
ThrData *thr = fix->get_thr(tid);
thr->timer(Timer::START);
ev_setup_thr(0, 0, nall, 0, 0, nullptr, thr);
ev_setup_thr(0, 0, nall, nullptr, nullptr, nullptr, thr);
eval_middle(ifrom, ito, thr);
thr->timer(Timer::PAIR);
@ -810,7 +810,7 @@ void PairBuckLongCoulLongOMP::eval_inner(int iifrom, int iito, ThrData * const t
const double qqrd2e = force->qqrd2e;
const double *x0 = x[0];
double *f0 = f[0], *fi = 0;
double *f0 = f[0], *fi = nullptr;
int *ilist = list->ilist_inner;
@ -903,7 +903,7 @@ void PairBuckLongCoulLongOMP::eval_middle(int iifrom, int iito, ThrData * const
const double qqrd2e = force->qqrd2e;
const double *x0 = x[0];
double *f0 = f[0], *fi = 0;
double *f0 = f[0], *fi = nullptr;
int *ilist = list->ilist_middle;

8
src/OPENMP/pair_lj_long_coul_long_omp.cpp
View File

@ -331,7 +331,7 @@ void PairLJLongCoulLongOMP::compute_inner()
loop_setup_thr(ifrom, ito, tid, inum, nthreads);
ThrData *thr = fix->get_thr(tid);
thr->timer(Timer::START);
ev_setup_thr(0, 0, nall, 0, 0, nullptr, thr);
ev_setup_thr(0, 0, nall, nullptr, nullptr, nullptr, thr);
eval_inner(ifrom, ito, thr);
thr->timer(Timer::PAIR);
@ -356,7 +356,7 @@ void PairLJLongCoulLongOMP::compute_middle()
loop_setup_thr(ifrom, ito, tid, inum, nthreads);
ThrData *thr = fix->get_thr(tid);
thr->timer(Timer::START);
ev_setup_thr(0, 0, nall, 0, 0, nullptr, thr);
ev_setup_thr(0, 0, nall, nullptr, nullptr, nullptr, thr);
eval_middle(ifrom, ito, thr);
thr->timer(Timer::PAIR);
@ -805,7 +805,7 @@ void PairLJLongCoulLongOMP::eval_inner(int iifrom, int iito, ThrData * const thr
const double qqrd2e = force->qqrd2e;
const double *x0 = x[0];
double *f0 = f[0], *fi = 0;
double *f0 = f[0], *fi = nullptr;
int *ilist = list->ilist_inner;
@ -896,7 +896,7 @@ void PairLJLongCoulLongOMP::eval_middle(int iifrom, int iito, ThrData * const th
const double qqrd2e = force->qqrd2e;
const double *x0 = x[0];
double *f0 = f[0], *fi = 0;
double *f0 = f[0], *fi = nullptr;
int *ilist = list->ilist_middle;

243
src/OPENMP/thr_data.cpp
View File

@ -1,4 +1,3 @@
// clang-format off
/* -------------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
https://www.lammps.org/, Sandia National Laboratories
@ -17,8 +16,8 @@
per-thread data management for LAMMPS
------------------------------------------------------------------------- */
#include <cstring>
#include <cstdio>
#include <cstring>
#include "thr_data.h"
@ -29,21 +28,20 @@ using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
ThrData::ThrData(int tid, Timer *t)
: _f(0),_torque(0),_erforce(0),_de(0),_drho(0),_mu(0),_lambda(0),_rhoB(0),
_D_values(0),_rho(0),_fp(0),_rho1d(0),_drho1d(0),_rho1d_6(0),_drho1d_6(0),
_tid(tid), _timer(t)
ThrData::ThrData(int tid, Timer *t) :
_f(nullptr), _torque(nullptr), _erforce(nullptr), _de(nullptr), _drho(nullptr), _mu(nullptr),
_lambda(nullptr), _rhoB(nullptr), _D_values(nullptr), _rho(nullptr), _fp(nullptr),
_rho1d(nullptr), _drho1d(nullptr), _rho1d_6(nullptr), _drho1d_6(nullptr), _tid(tid), _timer(t)
{
_timer_active = 0;
}
/* ---------------------------------------------------------------------- */
void ThrData::check_tid(int tid)
{
if (tid != _tid)
fprintf(stderr,"WARNING: external and internal tid mismatch %d != %d\n",tid,_tid);
fprintf(stderr, "WARNING: external and internal tid mismatch %d != %d\n", tid, _tid);
}
/* ---------------------------------------------------------------------- */
@ -53,9 +51,7 @@ void ThrData::_stamp(enum Timer::ttype flag)
// do nothing until it gets set to 0 in ::setup()
if (_timer_active < 0) return;
if (flag == Timer::START) {
_timer_active = 1;
}
if (flag == Timer::START) { _timer_active = 1; }
if (_timer_active) _timer->stamp(flag);
}
@ -72,44 +68,49 @@ double ThrData::get_time(enum Timer::ttype flag)
/* ---------------------------------------------------------------------- */
void ThrData::init_force(int nall, double **f, double **torque,
double *erforce, double *de, double *drho)
void ThrData::init_force(int nall, double **f, double **torque, double *erforce, double *de,
double *drho)
{
eng_vdwl=eng_coul=eng_bond=eng_angle=eng_dihed=eng_imprp=eng_kspce=0.0;
memset(virial_pair,0,6*sizeof(double));
memset(virial_bond,0,6*sizeof(double));
memset(virial_angle,0,6*sizeof(double));
memset(virial_dihed,0,6*sizeof(double));
memset(virial_imprp,0,6*sizeof(double));
memset(virial_kspce,0,6*sizeof(double));
eng_vdwl = eng_coul = eng_bond = eng_angle = eng_dihed = eng_imprp = eng_kspce = 0.0;
memset(virial_pair, 0, 6 * sizeof(double));
memset(virial_bond, 0, 6 * sizeof(double));
memset(virial_angle, 0, 6 * sizeof(double));
memset(virial_dihed, 0, 6 * sizeof(double));
memset(virial_imprp, 0, 6 * sizeof(double));
memset(virial_kspce, 0, 6 * sizeof(double));
eatom_pair=eatom_bond=eatom_angle=eatom_dihed=eatom_imprp=eatom_kspce=nullptr;
vatom_pair=vatom_bond=vatom_angle=vatom_dihed=vatom_imprp=vatom_kspce=nullptr;
eatom_pair = eatom_bond = eatom_angle = eatom_dihed = eatom_imprp = eatom_kspce = nullptr;
vatom_pair = vatom_bond = vatom_angle = vatom_dihed = vatom_imprp = vatom_kspce = nullptr;
if (nall >= 0 && f) {
_f = f + _tid*nall;
memset(&(_f[0][0]),0,nall*3*sizeof(double));
} else _f = nullptr;
_f = f + _tid * nall;
memset(&(_f[0][0]), 0, nall * 3 * sizeof(double));
} else
_f = nullptr;
if (nall >= 0 && torque) {
_torque = torque + _tid*nall;
memset(&(_torque[0][0]),0,nall*3*sizeof(double));
} else _torque = nullptr;
_torque = torque + _tid * nall;
memset(&(_torque[0][0]), 0, nall * 3 * sizeof(double));
} else
_torque = nullptr;
if (nall >= 0 && erforce) {
_erforce = erforce + _tid*nall;
memset(&(_erforce[0]),0,nall*sizeof(double));
} else _erforce = nullptr;
_erforce = erforce + _tid * nall;
memset(&(_erforce[0]), 0, nall * sizeof(double));
} else
_erforce = nullptr;
if (nall >= 0 && de) {
_de = de + _tid*nall;
memset(&(_de[0]),0,nall*sizeof(double));
} else _de = nullptr;
_de = de + _tid * nall;
memset(&(_de[0]), 0, nall * sizeof(double));
} else
_de = nullptr;
if (nall >= 0 && drho) {
_drho = drho + _tid*nall;
memset(&(_drho[0]),0,nall*sizeof(double));
} else _drho = nullptr;
_drho = drho + _tid * nall;
memset(&(_drho[0]), 0, nall * sizeof(double));
} else
_drho = nullptr;
}
/* ----------------------------------------------------------------------
@ -119,8 +120,8 @@ void ThrData::init_force(int nall, double **f, double **torque,
void ThrData::init_eam(int nall, double *rho)
{
if (nall >= 0 && rho) {
_rho = rho + _tid*nall;
memset(_rho, 0, nall*sizeof(double));
_rho = rho + _tid * nall;
memset(_rho, 0, nall * sizeof(double));
}
}
@ -131,10 +132,10 @@ void ThrData::init_adp(int nall, double *rho, double **mu, double **lambda)
init_eam(nall, rho);
if (nall >= 0 && mu && lambda) {
_mu = mu + _tid*nall;
_lambda = lambda + _tid*nall;
memset(&(_mu[0][0]), 0, nall*3*sizeof(double));
memset(&(_lambda[0][0]), 0, nall*6*sizeof(double));
_mu = mu + _tid * nall;
_lambda = lambda + _tid * nall;
memset(&(_mu[0][0]), 0, nall * 3 * sizeof(double));
memset(&(_lambda[0][0]), 0, nall * 6 * sizeof(double));
}
}
@ -145,8 +146,8 @@ void ThrData::init_eim(int nall, double *rho, double *fp)
init_eam(nall, rho);
if (nall >= 0 && fp) {
_fp = fp + _tid*nall;
memset(_fp,0,nall*sizeof(double));
_fp = fp + _tid * nall;
memset(_fp, 0, nall * sizeof(double));
}
}
@ -166,18 +167,18 @@ void ThrData::init_pppm(int order, Memory *memory)
if (order > 0) {
rho1d = static_cast<FFT_SCALAR **>(_rho1d);
drho1d = static_cast<FFT_SCALAR **>(_drho1d);
if (rho1d) memory->destroy2d_offset(rho1d,-order/2);
if (drho1d) memory->destroy2d_offset(drho1d,-order/2);
memory->create2d_offset(rho1d,3,-order/2,order/2,"thr_data:rho1d");
memory->create2d_offset(drho1d,3,-order/2,order/2,"thr_data:drho1d");
if (rho1d) memory->destroy2d_offset(rho1d, -order / 2);
if (drho1d) memory->destroy2d_offset(drho1d, -order / 2);
memory->create2d_offset(rho1d, 3, -order / 2, order / 2, "thr_data:rho1d");
memory->create2d_offset(drho1d, 3, -order / 2, order / 2, "thr_data:drho1d");
_rho1d = static_cast<void *>(rho1d);
_drho1d = static_cast<void *>(drho1d);
} else {
order = -order;
rho1d = static_cast<FFT_SCALAR **>(_rho1d);
drho1d = static_cast<FFT_SCALAR **>(_drho1d);
if (rho1d) memory->destroy2d_offset(rho1d,-order/2);
if (drho1d) memory->destroy2d_offset(drho1d,-order/2);
if (rho1d) memory->destroy2d_offset(rho1d, -order / 2);
if (drho1d) memory->destroy2d_offset(drho1d, -order / 2);
_rho1d = nullptr;
_drho1d = nullptr;
}
@ -199,18 +200,18 @@ void ThrData::init_pppm_disp(int order_6, Memory *memory)
if (order_6 > 0) {
rho1d_6 = static_cast<FFT_SCALAR **>(_rho1d_6);
drho1d_6 = static_cast<FFT_SCALAR **>(_drho1d_6);
if (rho1d_6) memory->destroy2d_offset(rho1d_6,-order_6/2);
if (drho1d_6) memory->destroy2d_offset(drho1d_6,-order_6/2);
memory->create2d_offset(rho1d_6,3,-order_6/2,order_6/2,"thr_data:rho1d_6");
memory->create2d_offset(drho1d_6,3,-order_6/2,order_6/2,"thr_data:drho1d_6");
if (rho1d_6) memory->destroy2d_offset(rho1d_6, -order_6 / 2);
if (drho1d_6) memory->destroy2d_offset(drho1d_6, -order_6 / 2);
memory->create2d_offset(rho1d_6, 3, -order_6 / 2, order_6 / 2, "thr_data:rho1d_6");
memory->create2d_offset(drho1d_6, 3, -order_6 / 2, order_6 / 2, "thr_data:drho1d_6");
_rho1d_6 = static_cast<void *>(rho1d_6);
_drho1d_6 = static_cast<void *>(drho1d_6);
} else {
order_6 = -order_6;
rho1d_6 = static_cast<FFT_SCALAR **>(_rho1d_6);
drho1d_6 = static_cast<FFT_SCALAR **>(_drho1d_6);
if (rho1d_6) memory->destroy2d_offset(rho1d_6,-order_6/2);
if (drho1d_6) memory->destroy2d_offset(drho1d_6,-order_6/2);
if (rho1d_6) memory->destroy2d_offset(rho1d_6, -order_6 / 2);
if (drho1d_6) memory->destroy2d_offset(drho1d_6, -order_6 / 2);
}
}
@ -227,35 +228,35 @@ void ThrData::virial_fdotr_compute(double **x, int nlocal, int nghost, int nfirs
if (nfirst < 0) {
int nall = nlocal + nghost;
for (int i = 0; i < nall; i++) {
virial_pair[0] += _f[i][0]*x[i][0];
virial_pair[1] += _f[i][1]*x[i][1];
virial_pair[2] += _f[i][2]*x[i][2];
virial_pair[3] += _f[i][1]*x[i][0];
virial_pair[4] += _f[i][2]*x[i][0];
virial_pair[5] += _f[i][2]*x[i][1];
virial_pair[0] += _f[i][0] * x[i][0];
virial_pair[1] += _f[i][1] * x[i][1];
virial_pair[2] += _f[i][2] * x[i][2];
virial_pair[3] += _f[i][1] * x[i][0];
virial_pair[4] += _f[i][2] * x[i][0];
virial_pair[5] += _f[i][2] * x[i][1];
}
// neighbor includegroup flag is set
// sum over force on initial nfirst particles and ghosts
// neighbor includegroup flag is set
// sum over force on initial nfirst particles and ghosts
} else {
int nall = nfirst;
for (int i = 0; i < nall; i++) {
virial_pair[0] += _f[i][0]*x[i][0];
virial_pair[1] += _f[i][1]*x[i][1];
virial_pair[2] += _f[i][2]*x[i][2];
virial_pair[3] += _f[i][1]*x[i][0];
virial_pair[4] += _f[i][2]*x[i][0];
virial_pair[5] += _f[i][2]*x[i][1];
virial_pair[0] += _f[i][0] * x[i][0];
virial_pair[1] += _f[i][1] * x[i][1];
virial_pair[2] += _f[i][2] * x[i][2];
virial_pair[3] += _f[i][1] * x[i][0];
virial_pair[4] += _f[i][2] * x[i][0];
virial_pair[5] += _f[i][2] * x[i][1];
}
nall = nlocal + nghost;
for (int i = nlocal; i < nall; i++) {
virial_pair[0] += _f[i][0]*x[i][0];
virial_pair[1] += _f[i][1]*x[i][1];
virial_pair[2] += _f[i][2]*x[i][2];
virial_pair[3] += _f[i][1]*x[i][0];
virial_pair[4] += _f[i][2]*x[i][0];
virial_pair[5] += _f[i][2]*x[i][1];
virial_pair[0] += _f[i][0] * x[i][0];
virial_pair[1] += _f[i][1] * x[i][1];
virial_pair[2] += _f[i][2] * x[i][2];
virial_pair[3] += _f[i][1] * x[i][0];
virial_pair[4] += _f[i][2] * x[i][0];
virial_pair[5] += _f[i][2] * x[i][1];
}
}
}
@ -264,9 +265,9 @@ void ThrData::virial_fdotr_compute(double **x, int nlocal, int nghost, int nfirs
double ThrData::memory_usage()
{
double bytes = (7 + 6*6) * sizeof(double);
bytes += (double)2 * sizeof(double*);
bytes += (double)4 * sizeof(int);
double bytes = (7 + 6 * 6) * sizeof(double);
bytes += (double) 2 * sizeof(double *);
bytes += (double) 4 * sizeof(int);
return bytes;
}
@ -287,10 +288,10 @@ void LAMMPS_NS::data_reduce_thr(double *dall, int nall, int nthreads, int ndim,
if (nthreads == 1) return;
#pragma omp barrier
{
const int nvals = ndim*nall;
const int idelta = nvals/nthreads + 1;
const int ifrom = tid*idelta;
const int ito = ((ifrom + idelta) > nvals) ? nvals : (ifrom + idelta);
const int nvals = ndim * nall;
const int idelta = nvals / nthreads + 1;
const int ifrom = tid * idelta;
const int ito = ((ifrom + idelta) > nvals) ? nvals : (ifrom + idelta);
#if defined(USER_OMP_NO_UNROLL)
if (ifrom < nvals) {
@ -298,8 +299,8 @@ void LAMMPS_NS::data_reduce_thr(double *dall, int nall, int nthreads, int ndim,
for (m = ifrom; m < ito; ++m) {
for (int n = 1; n < nthreads; ++n) {
dall[m] += dall[n*nvals + m];
dall[n*nvals + m] = 0.0;
dall[m] += dall[n * nvals + m];
dall[n * nvals + m] = 0.0;
}
}
}
@ -313,47 +314,47 @@ void LAMMPS_NS::data_reduce_thr(double *dall, int nall, int nthreads, int ndim,
// contiguous values in the array at a time
// -- modify this code based on the size of the cache line
double t0, t1, t2, t3, t4, t5, t6, t7;
for (m = ifrom; m < (ito-7); m+=8) {
t0 = dall[m ];
t1 = dall[m+1];
t2 = dall[m+2];
t3 = dall[m+3];
t4 = dall[m+4];
t5 = dall[m+5];
t6 = dall[m+6];
t7 = dall[m+7];
for (m = ifrom; m < (ito - 7); m += 8) {
t0 = dall[m];
t1 = dall[m + 1];
t2 = dall[m + 2];
t3 = dall[m + 3];
t4 = dall[m + 4];
t5 = dall[m + 5];
t6 = dall[m + 6];
t7 = dall[m + 7];
for (int n = 1; n < nthreads; ++n) {
t0 += dall[n*nvals + m ];
t1 += dall[n*nvals + m+1];
t2 += dall[n*nvals + m+2];
t3 += dall[n*nvals + m+3];
t4 += dall[n*nvals + m+4];
t5 += dall[n*nvals + m+5];
t6 += dall[n*nvals + m+6];
t7 += dall[n*nvals + m+7];
dall[n*nvals + m ] = 0.0;
dall[n*nvals + m+1] = 0.0;
dall[n*nvals + m+2] = 0.0;
dall[n*nvals + m+3] = 0.0;
dall[n*nvals + m+4] = 0.0;
dall[n*nvals + m+5] = 0.0;
dall[n*nvals + m+6] = 0.0;
dall[n*nvals + m+7] = 0.0;
t0 += dall[n * nvals + m];
t1 += dall[n * nvals + m + 1];
t2 += dall[n * nvals + m + 2];
t3 += dall[n * nvals + m + 3];
t4 += dall[n * nvals + m + 4];
t5 += dall[n * nvals + m + 5];
t6 += dall[n * nvals + m + 6];
t7 += dall[n * nvals + m + 7];
dall[n * nvals + m] = 0.0;
dall[n * nvals + m + 1] = 0.0;
dall[n * nvals + m + 2] = 0.0;
dall[n * nvals + m + 3] = 0.0;
dall[n * nvals + m + 4] = 0.0;
dall[n * nvals + m + 5] = 0.0;
dall[n * nvals + m + 6] = 0.0;
dall[n * nvals + m + 7] = 0.0;
}
dall[m ] = t0;
dall[m+1] = t1;
dall[m+2] = t2;
dall[m+3] = t3;
dall[m+4] = t4;
dall[m+5] = t5;
dall[m+6] = t6;
dall[m+7] = t7;
dall[m] = t0;
dall[m + 1] = t1;
dall[m + 2] = t2;
dall[m + 3] = t3;
dall[m + 4] = t4;
dall[m + 5] = t5;
dall[m + 6] = t6;
dall[m + 7] = t7;
}
// do the last < 8 values
for (; m < ito; m++) {
for (int n = 1; n < nthreads; ++n) {
dall[m] += dall[n*nvals + m];
dall[n*nvals + m] = 0.0;
dall[m] += dall[n * nvals + m];
dall[n * nvals + m] = 0.0;
}
}
}

4
src/OPT/pair_eam_opt.cpp
View File

@ -349,8 +349,8 @@ void PairEAMOpt::eval()
ff[i].z += tmpfz;
}
free(fast_alpha); fast_alpha = 0;
free(fast_gamma); fast_gamma = 0;
free(fast_alpha); fast_alpha = nullptr;
free(fast_gamma); fast_gamma = nullptr;
if (vflag_fdotr) virial_fdotr_compute();
}

2
src/OPT/pair_lj_charmm_coul_long_opt.cpp
View File

@ -333,7 +333,7 @@ void PairLJCharmmCoulLongOpt::eval()
ff[i].z += tmpfz;
}
free(fast_alpha); fast_alpha = 0;
free(fast_alpha); fast_alpha = nullptr;
if (vflag_fdotr) virial_fdotr_compute();
}

2
src/OPT/pair_lj_cut_opt.cpp
View File

@ -195,7 +195,7 @@ void PairLJCutOpt::eval()
ff[i].z += tmpfz;
}
free(fast_alpha); fast_alpha = 0;
free(fast_alpha); fast_alpha = nullptr;
if (vflag_fdotr) virial_fdotr_compute();
}

2
src/OPT/pair_morse_opt.cpp
View File

@ -192,7 +192,7 @@ void PairMorseOpt::eval()
ff[i].z += tmpfz;
}
free(fast_alpha); fast_alpha = 0;
free(fast_alpha); fast_alpha = nullptr;
if (vflag_fdotr) virial_fdotr_compute();
}

2
src/OPT/pair_ufm_opt.cpp
View File

@ -191,7 +191,7 @@ void PairUFMOpt::eval()
ff[i].z += tmpfz;
}
free(fast_alpha); fast_alpha = 0;
free(fast_alpha); fast_alpha = nullptr;
if (vflag_fdotr) virial_fdotr_compute();
}

2
src/PTM/ptm_index.cpp
View File

@ -23,7 +23,7 @@ THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLI
#include <cmath>
#include <cstdio>
#include <cstring>
#include <stdint.h>
#include <cstdint>
static double calculate_interatomic_distance(int type, double scale) {
assert(type >= 1 && type <= 8);

14
src/utils.cpp
View File

@ -1481,7 +1481,7 @@ static int ismetachar(char c);
int re_matchp(const char *text, re_t pattern, int *matchlen)
{
*matchlen = 0;
if (pattern != 0) {
if (pattern != nullptr) {
if (pattern[0].type == RX_BEGIN) {
return ((matchpattern(&pattern[1], text, matchlen)) ? 0 : -1);
} else {
@ -1595,7 +1595,7 @@ re_t re_compile(re_ctx_t context, const char *pattern)
i += 1; /* Increment i to avoid including '^' in the char-buffer */
if (pattern[i + 1] == 0) /* incomplete pattern, missing non-zero char after '^' */
{
return 0;
return nullptr;
}
} else {
re_compiled[j].type = RX_CHAR_CLASS;
@ -1605,20 +1605,20 @@ re_t re_compile(re_ctx_t context, const char *pattern)
while ((pattern[++i] != ']') && (pattern[i] != '\0')) {
/* Missing ] */
if (pattern[i] == '\\') {
if (ccl_bufidx >= MAX_CHAR_CLASS_LEN - 1) { return 0; }
if (ccl_bufidx >= MAX_CHAR_CLASS_LEN - 1) { return nullptr; }
if (pattern[i + 1] == 0) /* incomplete pattern, missing non-zero char after '\\' */
{
return 0;
return nullptr;
}
ccl_buf[ccl_bufidx++] = pattern[i++];
} else if (ccl_bufidx >= MAX_CHAR_CLASS_LEN) {
return 0;
return nullptr;
}
ccl_buf[ccl_bufidx++] = pattern[i];
}
if (ccl_bufidx >= MAX_CHAR_CLASS_LEN) {
/* Catches cases such as [00000000000000000000000000000000000000][ */
return 0;
return nullptr;
}
/* Null-terminate string end */
ccl_buf[ccl_bufidx++] = 0;
@ -1633,7 +1633,7 @@ re_t re_compile(re_ctx_t context, const char *pattern)
}
/* no buffer-out-of-bounds access on invalid patterns -
* see https://github.com/kokke/tiny-regex-c/commit/1a279e04014b70b0695fba559a7c05d55e6ee90b */
if (pattern[i] == 0) { return 0; }
if (pattern[i] == 0) { return nullptr; }
i += 1;
j += 1;