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reformat allocations and deallocations

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This commit is contained in:
Axel Kohlmeyer
2021-07-16 21:50:56 -04:00
parent 626b93cfbb
commit 0ddd90fe0f
9 changed files with 168 additions and 168 deletions
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64
src/ML-RANN/pair_rann.cpp
View File

@ -100,45 +100,45 @@ PairRANN::PairRANN(LAMMPS *lmp) : Pair(lmp)
PairRANN::~PairRANN()
{
//clear memory
delete [] mass;
delete[] mass;
for (int i=0;i<nelements;i++) {delete [] elements[i];}
delete [] elements;
delete[] elements;
for (int i=0;i<nelementsp;i++) {delete [] elementsp[i];}
delete [] elementsp;
delete[] elementsp;
for (int i=0;i<=nelements;i++) {
if (net[i].layers>0) {
for (int j=0;j<net[i].layers-1;j++) {
delete [] net[i].Weights[j];
delete [] net[i].Biases[j];
delete[] net[i].Weights[j];
delete[] net[i].Biases[j];
delete activation[i][j];
}
delete [] activation[i];
delete [] net[i].Weights;
delete [] net[i].Biases;
delete [] weightdefined[i];
delete [] biasdefined[i];
delete[] activation[i];
delete[] net[i].Weights;
delete[] net[i].Biases;
delete[] weightdefined[i];
delete[] biasdefined[i];
}
delete [] net[i].dimensions;
delete[] net[i].dimensions;
}
delete [] net;
delete [] map;
delete[] net;
delete[] map;
for (int i=0;i<nelementsp;i++) {
if (fingerprintlength[i]>0) {
for (int j=0;j<fingerprintperelement[i];j++) {
delete fingerprints[i][j];
}
delete [] fingerprints[i];
delete[] fingerprints[i];
}
}
delete [] fingerprints;
delete [] activation;
delete [] weightdefined;
delete [] biasdefined;
delete [] fingerprintcount;
delete [] fingerprintperelement;
delete [] fingerprintlength;
delete [] screening_min;
delete [] screening_max;
delete[] fingerprints;
delete[] activation;
delete[] weightdefined;
delete[] biasdefined;
delete[] fingerprintcount;
delete[] fingerprintperelement;
delete[] fingerprintlength;
delete[] screening_min;
delete[] screening_max;
memory->destroy(xn);
memory->destroy(yn);
memory->destroy(zn);
@ -207,10 +207,10 @@ void PairRANN::allocate(const std::vector<std::string> &elementwords)
activation = new RANN::Activation**[nelementsp];
fingerprints = new RANN::Fingerprint**[nelementsp];
fingerprintlength = new int[nelementsp];
fingerprintperelement = new int [nelementsp];
fingerprintperelement = new int[nelementsp];
fingerprintcount = new int[nelementsp];
screening_min = new double [nelements*nelements*nelements];
screening_max = new double [nelements*nelements*nelements];
screening_min = new double[nelements*nelements*nelements];
screening_max = new double[nelements*nelements*nelements];
for (i=0;i<nelements;i++) {
for (int j =0;j<nelements;j++) {
for (int k=0;k<nelements;k++) {
@ -243,7 +243,7 @@ void PairRANN::settings(int narg, char ** /*arg*/)
void PairRANN::coeff(int narg, char **arg)
{
int i,j;
map = new int [atom->ntypes+1];
map = new int[atom->ntypes+1];
if (narg != 3 + atom->ntypes) error->one(FLERR,"Incorrect args for pair coefficients");
if (strcmp(arg[0],"*") != 0 || strcmp(arg[1],"*") != 0) error->one(FLERR,"Incorrect args for pair coefficients");
nelements = -1;
@ -483,10 +483,10 @@ void PairRANN::read_network_layers(std::vector<std::string> line,std::vector<std
if (line[1].compare(elements[i])==0) {
net[i].layers = utils::inumeric(filename,linenum,line1[0].c_str(),1,lmp);
if (net[i].layers < 1)error->one(filename,linenum,"invalid number of network layers");
delete [] net[i].dimensions;
delete[] net[i].dimensions;
weightdefined[i] = new bool [net[i].layers];
biasdefined[i] = new bool [net[i].layers];
net[i].dimensions = new int [net[i].layers];
net[i].dimensions = new int[net[i].layers];
net[i].Weights = new double * [net[i].layers-1];
net[i].Biases = new double * [net[i].layers-1];
for (j=0;j<net[i].layers;j++) {
@ -529,7 +529,7 @@ void PairRANN::read_weight(std::vector<std::string> line,std::vector<std::string
i=utils::inumeric(filename,*linenum,line[2].c_str(),1,lmp);
if (i>=net[l].layers || i<0)error->one(filename,*linenum-1,"invalid weight layer");
if (net[l].dimensions[i]==0 || net[l].dimensions[i+1]==0) error->one(filename,*linenum-1,"network layer sizes must be defined before corresponding weight");
net[l].Weights[i] = new double [net[l].dimensions[i]*net[l].dimensions[i+1]];
net[l].Weights[i] = new double[net[l].dimensions[i]*net[l].dimensions[i+1]];
weightdefined[l][i] = true;
nwords = line1.size();
if (nwords != net[l].dimensions[i])error->one(filename,*linenum,"invalid weights per line");
@ -564,7 +564,7 @@ void PairRANN::read_bias(std::vector<std::string> line,std::vector<std::string>
if (i>=net[l].layers || i<0)error->one(filename,*linenum-1,"invalid bias layer");
if (net[l].dimensions[i]==0) error->one(filename,*linenum-1,"network layer sizes must be defined before corresponding bias");
biasdefined[l][i] = true;
net[l].Biases[i] = new double [net[l].dimensions[i+1]];
net[l].Biases[i] = new double[net[l].dimensions[i+1]];
net[l].Biases[i][0] = utils::numeric(filename,*linenum,line1[0].c_str(),1,lmp);
for (j=1;j<net[l].dimensions[i+1];j++) {
ptr=fgets(linetemp,MAXLINE,fp);
@ -842,7 +842,7 @@ void PairRANN::compute(int eflag, int vflag)
}
}
if (vflag_fdotr) virial_fdotr_compute();
delete [] sims;
delete[] sims;
}
void PairRANN::cull_neighbor_list(int* jnum,int i,int sn) {

46
src/ML-RANN/rann_fingerprint_bond.cpp
View File

@ -40,35 +40,35 @@ Fingerprint_bond::Fingerprint_bond(PairRANN *_pair) : Fingerprint(_pair)
dr = 0;
re = 0;
rc = 0;
alpha_k = new double [1];
alpha_k = new double[1];
alpha_k[0] = -1;
kmax = 0;
mlength = 0;
id = -1;
style = "bond";
atomtypes = new int [n_body_type];
atomtypes = new int[n_body_type];
empty = true;
_pair->allscreen = false;
}
Fingerprint_bond::~Fingerprint_bond() {
delete [] alpha_k;
delete [] atomtypes;
delete [] expcuttable;
delete [] dfctable;
delete[] alpha_k;
delete[] atomtypes;
delete[] expcuttable;
delete[] dfctable;
for (int i=0;i<(mlength*(mlength+1))>>1;i++) {
delete [] coeff[i];
delete [] coeffx[i];
delete [] coeffy[i];
delete [] coeffz[i];
delete [] Mf[i];
delete[] coeff[i];
delete[] coeffx[i];
delete[] coeffy[i];
delete[] coeffz[i];
delete[] Mf[i];
}
delete [] coeff;
delete [] coeffx;
delete [] coeffy;
delete [] coeffz;
delete [] Mf;
delete [] rinvsqrttable;
delete[] coeff;
delete[] coeffx;
delete[] coeffy;
delete[] coeffz;
delete[] Mf;
delete[] rinvsqrttable;
}
bool Fingerprint_bond::parse_values(std::string constant,std::vector<std::string> line1) {
@ -81,8 +81,8 @@ bool Fingerprint_bond::parse_values(std::string constant,std::vector<std::string
rc = strtod(line1[0].c_str(),NULL);
}
else if (constant.compare("alphak")==0) {
delete [] alpha_k;
alpha_k = new double [nwords];
delete[] alpha_k;
alpha_k = new double[nwords];
for (l=0;l<nwords;l++) {
alpha_k[l]=strtod(line1[l].c_str(),NULL);
}
@ -157,7 +157,7 @@ void Fingerprint_bond::init(int *i,int _id) {
mlength = 0;
kmax = 0;
delete[] alpha_k;
alpha_k = new double [1];
alpha_k = new double[1];
alpha_k[0]=-1;
empty = false;
id = _id;
@ -181,8 +181,8 @@ void Fingerprint_bond::generate_exp_cut_table() {
int buf = 5;
int res = pair->res;
double cutmax = pair->cutmax;
expcuttable = new double [(res+buf)*(kmax)];
dfctable = new double [res+buf];
expcuttable = new double[(res+buf)*(kmax)];
dfctable = new double[res+buf];
for (m=0;m<(res+buf);m++) {
r1 = cutmax*cutmax*(double)(m)/(double)(res);
for (n=0;n<(kmax);n++) {
@ -283,7 +283,7 @@ void Fingerprint_bond::generate_coefficients() { //calculates multinomial c
coeff[p1][p] = pair->factorial(p)/pair->factorial(coeffx[p1][p])/pair->factorial(coeffy[p1][p])/pair->factorial(coeffz[p1][p]);
}
}
delete [] M;
delete[] M;
}

46
src/ML-RANN/rann_fingerprint_bondscreened.cpp
View File

@ -39,36 +39,36 @@ Fingerprint_bondscreened::Fingerprint_bondscreened(PairRANN *_pair) : Fingerprin
dr = 0;
re = 0;
rc = 0;
alpha_k = new double [1];
alpha_k = new double[1];
alpha_k[0] = -1;
kmax = 0;
mlength = 0;
id = -1;
style = "bondscreened";
atomtypes = new int [n_body_type];
atomtypes = new int[n_body_type];
empty = true;
_pair->doscreen = true;
screen = true;
}
Fingerprint_bondscreened::~Fingerprint_bondscreened() {
delete [] alpha_k;
delete [] atomtypes;
delete [] expcuttable;
delete [] dfctable;
delete[] alpha_k;
delete[] atomtypes;
delete[] expcuttable;
delete[] dfctable;
for (int i=0;i<(mlength*(mlength+1))>>1;i++) {
delete [] coeff[i];
delete [] coeffx[i];
delete [] coeffy[i];
delete [] coeffz[i];
delete [] Mf[i];
delete[] coeff[i];
delete[] coeffx[i];
delete[] coeffy[i];
delete[] coeffz[i];
delete[] Mf[i];
}
delete [] coeff;
delete [] coeffx;
delete [] coeffy;
delete [] coeffz;
delete [] Mf;
delete [] rinvsqrttable;
delete[] coeff;
delete[] coeffx;
delete[] coeffy;
delete[] coeffz;
delete[] Mf;
delete[] rinvsqrttable;
}
bool Fingerprint_bondscreened::parse_values(std::string constant,std::vector<std::string> line1) {
@ -81,8 +81,8 @@ bool Fingerprint_bondscreened::parse_values(std::string constant,std::vector<std
rc = strtod(line1[0].c_str(),NULL);
}
else if (constant.compare("alphak")==0) {
delete [] alpha_k;
alpha_k = new double [nwords];
delete[] alpha_k;
alpha_k = new double[nwords];
for (l=0;l<nwords;l++) {
alpha_k[l]=strtod(line1[l].c_str(),NULL);
}
@ -157,7 +157,7 @@ void Fingerprint_bondscreened::init(int *i,int _id) {
mlength = 0;
kmax = 0;
delete[] alpha_k;
alpha_k = new double [1];
alpha_k = new double[1];
alpha_k[0]=-1;
empty = false;
id = _id;
@ -181,8 +181,8 @@ void Fingerprint_bondscreened::generate_exp_cut_table() {
int buf = 5;
int res = pair->res;
double cutmax = pair->cutmax;
expcuttable = new double [(res+buf)*(kmax)];
dfctable = new double [res+buf];
expcuttable = new double[(res+buf)*(kmax)];
dfctable = new double[res+buf];
for (m=0;m<(res+buf);m++) {
r1 = cutmax*cutmax*(double)(m)/(double)(res);
for (n=0;n<(kmax);n++) {
@ -284,7 +284,7 @@ void Fingerprint_bondscreened::generate_coefficients() { //calculates multi
coeff[p1][p] = pair->factorial(p)/pair->factorial(coeffx[p1][p])/pair->factorial(coeffy[p1][p])/pair->factorial(coeffz[p1][p]);
}
}
delete [] M;
delete[] M;
}

46
src/ML-RANN/rann_fingerprint_bondscreenedspin.cpp
View File

@ -39,13 +39,13 @@ Fingerprint_bondscreenedspin::Fingerprint_bondscreenedspin(PairRANN *_pair) : Fi
dr = 0;
re = 0;
rc = 0;
alpha_k = new double [1];
alpha_k = new double[1];
alpha_k[0] = -1;
kmax = 0;
mlength = 0;
id = -1;
style = "bondscreenedspin";
atomtypes = new int [n_body_type];
atomtypes = new int[n_body_type];
empty = true;
_pair->doscreen = true;
screen = true;
@ -54,23 +54,23 @@ Fingerprint_bondscreenedspin::Fingerprint_bondscreenedspin(PairRANN *_pair) : Fi
}
Fingerprint_bondscreenedspin::~Fingerprint_bondscreenedspin() {
delete [] alpha_k;
delete [] atomtypes;
delete [] expcuttable;
delete [] dfctable;
delete[] alpha_k;
delete[] atomtypes;
delete[] expcuttable;
delete[] dfctable;
for (int i=0;i<(mlength*(mlength+1))>>1;i++) {
delete [] coeff[i];
delete [] coeffx[i];
delete [] coeffy[i];
delete [] coeffz[i];
delete [] Mf[i];
delete[] coeff[i];
delete[] coeffx[i];
delete[] coeffy[i];
delete[] coeffz[i];
delete[] Mf[i];
}
delete [] coeff;
delete [] coeffx;
delete [] coeffy;
delete [] coeffz;
delete [] Mf;
delete [] rinvsqrttable;
delete[] coeff;
delete[] coeffx;
delete[] coeffy;
delete[] coeffz;
delete[] Mf;
delete[] rinvsqrttable;
}
bool Fingerprint_bondscreenedspin::parse_values(std::string constant,std::vector<std::string> line1) {
@ -83,8 +83,8 @@ bool Fingerprint_bondscreenedspin::parse_values(std::string constant,std::vector
rc = strtod(line1[0].c_str(),NULL);
}
else if (constant.compare("alphak")==0) {
delete [] alpha_k;
alpha_k = new double [nwords];
delete[] alpha_k;
alpha_k = new double[nwords];
for (l=0;l<nwords;l++) {
alpha_k[l]=strtod(line1[l].c_str(),NULL);
}
@ -159,7 +159,7 @@ void Fingerprint_bondscreenedspin::init(int *i,int _id) {
mlength = 0;
kmax = 0;
delete[] alpha_k;
alpha_k = new double [1];
alpha_k = new double[1];
alpha_k[0]=-1;
empty = false;
id = _id;
@ -183,8 +183,8 @@ void Fingerprint_bondscreenedspin::generate_exp_cut_table() {
int buf = 5;
int res = pair->res;
double cutmax = pair->cutmax;
expcuttable = new double [(res+buf)*(kmax)];
dfctable = new double [res+buf];
expcuttable = new double[(res+buf)*(kmax)];
dfctable = new double[res+buf];
for (m=0;m<(res+buf);m++) {
r1 = cutmax*cutmax*(double)(m)/(double)(res);
for (n=0;n<(kmax);n++) {
@ -286,7 +286,7 @@ void Fingerprint_bondscreenedspin::generate_coefficients() { //calculates m
coeff[p1][p] = pair->factorial(p)/pair->factorial(coeffx[p1][p])/pair->factorial(coeffy[p1][p])/pair->factorial(coeffz[p1][p]);
}
}
delete [] M;
delete[] M;
}

46
src/ML-RANN/rann_fingerprint_bondspin.cpp
View File

@ -39,13 +39,13 @@ Fingerprint_bondspin::Fingerprint_bondspin(PairRANN *_pair) : Fingerprint(_pair)
dr = 0;
re = 0;
rc = 0;
alpha_k = new double [1];
alpha_k = new double[1];
alpha_k[0] = -1;
kmax = 0;
mlength = 0;
id = -1;
style = "bondspin";
atomtypes = new int [n_body_type];
atomtypes = new int[n_body_type];
empty = true;
_pair->allscreen = false;
_pair->dospin = true;
@ -53,23 +53,23 @@ Fingerprint_bondspin::Fingerprint_bondspin(PairRANN *_pair) : Fingerprint(_pair)
}
Fingerprint_bondspin::~Fingerprint_bondspin() {
delete [] alpha_k;
delete [] atomtypes;
delete [] expcuttable;
delete [] dfctable;
delete[] alpha_k;
delete[] atomtypes;
delete[] expcuttable;
delete[] dfctable;
for (int i=0;i<(mlength*(mlength+1))>>1;i++) {
delete [] coeff[i];
delete [] coeffx[i];
delete [] coeffy[i];
delete [] coeffz[i];
delete [] Mf[i];
delete[] coeff[i];
delete[] coeffx[i];
delete[] coeffy[i];
delete[] coeffz[i];
delete[] Mf[i];
}
delete [] coeff;
delete [] coeffx;
delete [] coeffy;
delete [] coeffz;
delete [] Mf;
delete [] rinvsqrttable;
delete[] coeff;
delete[] coeffx;
delete[] coeffy;
delete[] coeffz;
delete[] Mf;
delete[] rinvsqrttable;
}
bool Fingerprint_bondspin::parse_values(std::string constant,std::vector<std::string> line1) {
@ -82,8 +82,8 @@ bool Fingerprint_bondspin::parse_values(std::string constant,std::vector<std::st
rc = strtod(line1[0].c_str(),NULL);
}
else if (constant.compare("alphak")==0) {
delete [] alpha_k;
alpha_k = new double [nwords];
delete[] alpha_k;
alpha_k = new double[nwords];
for (l=0;l<nwords;l++) {
alpha_k[l]=strtod(line1[l].c_str(),NULL);
}
@ -158,7 +158,7 @@ void Fingerprint_bondspin::init(int *i,int _id) {
mlength = 0;
kmax = 0;
delete[] alpha_k;
alpha_k = new double [1];
alpha_k = new double[1];
alpha_k[0]=-1;
empty = false;
id = _id;
@ -182,8 +182,8 @@ void Fingerprint_bondspin::generate_exp_cut_table() {
int buf = 5;
int res = pair->res;
double cutmax = pair->cutmax;
expcuttable = new double [(res+buf)*(kmax)];
dfctable = new double [res+buf];
expcuttable = new double[(res+buf)*(kmax)];
dfctable = new double[res+buf];
for (m=0;m<(res+buf);m++) {
r1 = cutmax*cutmax*(double)(m)/(double)(res);
for (n=0;n<(kmax);n++) {
@ -284,7 +284,7 @@ void Fingerprint_bondspin::generate_coefficients() { //calculates multinomi
coeff[p1][p] = pair->factorial(p)/pair->factorial(coeffx[p1][p])/pair->factorial(coeffy[p1][p])/pair->factorial(coeffz[p1][p]);
}
}
delete [] M;
delete[] M;
}

22
src/ML-RANN/rann_fingerprint_radial.cpp
View File

@ -41,13 +41,13 @@ Fingerprint_radial::Fingerprint_radial(PairRANN *_pair) : Fingerprint(_pair)
dr = 0;
re = 0;
rc = 0;
alpha = new double [1];
alpha = new double[1];
alpha[0] = -1;
nmax = 0;
omin = 0;
id = -1;
style = "radial";
atomtypes = new int [n_body_type];
atomtypes = new int[n_body_type];
empty = true;
fullydefined = false;
_pair->allscreen = false;
@ -55,11 +55,11 @@ Fingerprint_radial::Fingerprint_radial(PairRANN *_pair) : Fingerprint(_pair)
Fingerprint_radial::~Fingerprint_radial()
{
delete [] atomtypes;
delete [] radialtable;
delete [] alpha;
delete [] dfctable;
delete [] rinvsqrttable;
delete[] atomtypes;
delete[] radialtable;
delete[] alpha;
delete[] dfctable;
delete[] rinvsqrttable;
}
bool Fingerprint_radial::parse_values(std::string constant,std::vector<std::string> line1) {
@ -72,8 +72,8 @@ bool Fingerprint_radial::parse_values(std::string constant,std::vector<std::stri
rc = strtod(line1[0].c_str(),NULL);
}
else if (constant.compare("alpha")==0) {
delete [] alpha;
alpha = new double [nwords];
delete[] alpha;
alpha = new double[nwords];
for (l=0;l<nwords;l++) {
alpha[l]=strtod(line1[l].c_str(),NULL);
}
@ -150,8 +150,8 @@ void Fingerprint_radial::allocate()
int buf = 5;
int res = pair->res;
double cutmax = pair->cutmax;
radialtable = new double [(res+buf)*get_length()];
dfctable = new double [res+buf];
radialtable = new double[(res+buf)*get_length()];
dfctable = new double[res+buf];
for (k=0;k<(res+buf);k++) {
r1 = cutmax*cutmax*(double)(k)/(double)(res);
for (m=0;m<=(nmax-omin);m++) {

22
src/ML-RANN/rann_fingerprint_radialscreened.cpp
View File

@ -41,13 +41,13 @@ Fingerprint_radialscreened::Fingerprint_radialscreened(PairRANN *_pair) : Finger
dr = 0;
re = 0;
rc = 0;
alpha = new double [1];
alpha = new double[1];
alpha[0] = -1;
nmax = 0;
omin = 0;
id = -1;
style = "radialscreened";
atomtypes = new int [n_body_type];
atomtypes = new int[n_body_type];
empty = true;
fullydefined = false;
_pair->doscreen = true;
@ -56,11 +56,11 @@ Fingerprint_radialscreened::Fingerprint_radialscreened(PairRANN *_pair) : Finger
Fingerprint_radialscreened::~Fingerprint_radialscreened()
{
delete [] atomtypes;
delete [] radialtable;
delete [] alpha;
delete [] dfctable;
delete [] rinvsqrttable;
delete[] atomtypes;
delete[] radialtable;
delete[] alpha;
delete[] dfctable;
delete[] rinvsqrttable;
}
bool Fingerprint_radialscreened::parse_values(std::string constant,std::vector<std::string> line1) {
@ -73,8 +73,8 @@ bool Fingerprint_radialscreened::parse_values(std::string constant,std::vector<s
rc = strtod(line1[0].c_str(),NULL);
}
else if (constant.compare("alpha")==0) {
delete [] alpha;
alpha = new double [nwords];
delete[] alpha;
alpha = new double[nwords];
for (l=0;l<nwords;l++) {
alpha[l]=strtod(line1[l].c_str(),NULL);
}
@ -151,8 +151,8 @@ void Fingerprint_radialscreened::allocate()
int buf = 5;
int res = pair->res;
double cutmax = pair->cutmax;
radialtable = new double [(res+buf)*get_length()];
dfctable = new double [res+buf];
radialtable = new double[(res+buf)*get_length()];
dfctable = new double[res+buf];
for (k=0;k<(res+buf);k++) {
r1 = cutmax*cutmax*(double)(k)/(double)(res);
for (m=0;m<=(nmax-omin);m++) {

22
src/ML-RANN/rann_fingerprint_radialscreenedspin.cpp
View File

@ -40,13 +40,13 @@ Fingerprint_radialscreenedspin::Fingerprint_radialscreenedspin(PairRANN *_pair)
dr = 0;
re = 0;
rc = 0;
alpha = new double [1];
alpha = new double[1];
alpha[0] = -1;
nmax = 0;
omin = 0;
id = -1;
style = "radialscreenedspin";
atomtypes = new int [n_body_type];
atomtypes = new int[n_body_type];
empty = true;
fullydefined = false;
_pair->doscreen = true;
@ -57,11 +57,11 @@ Fingerprint_radialscreenedspin::Fingerprint_radialscreenedspin(PairRANN *_pair)
Fingerprint_radialscreenedspin::~Fingerprint_radialscreenedspin()
{
delete [] atomtypes;
delete [] radialtable;
delete [] alpha;
delete [] dfctable;
delete [] rinvsqrttable;
delete[] atomtypes;
delete[] radialtable;
delete[] alpha;
delete[] dfctable;
delete[] rinvsqrttable;
}
bool Fingerprint_radialscreenedspin::parse_values(std::string constant,std::vector<std::string> line1) {
@ -74,8 +74,8 @@ bool Fingerprint_radialscreenedspin::parse_values(std::string constant,std::vect
rc = strtod(line1[0].c_str(),NULL);
}
else if (constant.compare("alpha")==0) {
delete [] alpha;
alpha = new double [nwords];
delete[] alpha;
alpha = new double[nwords];
for (l=0;l<nwords;l++) {
alpha[l]=strtod(line1[l].c_str(),NULL);
}
@ -152,8 +152,8 @@ void Fingerprint_radialscreenedspin::allocate()
int buf = 5;
int res = pair->res;
double cutmax = pair->cutmax;
radialtable = new double [(res+buf)*get_length()];
dfctable = new double [res+buf];
radialtable = new double[(res+buf)*get_length()];
dfctable = new double[res+buf];
for (k=0;k<(res+buf);k++) {
r1 = cutmax*cutmax*(double)(k)/(double)(res);
for (m=0;m<=(nmax-omin);m++) {

22
src/ML-RANN/rann_fingerprint_radialspin.cpp
View File

@ -40,13 +40,13 @@ Fingerprint_radialspin::Fingerprint_radialspin(PairRANN *_pair) : Fingerprint(_p
dr = 0;
re = 0;
rc = 0;
alpha = new double [1];
alpha = new double[1];
alpha[0] = -1;
nmax = 0;
omin = 0;
id = -1;
style = "radialspin";
atomtypes = new int [n_body_type];
atomtypes = new int[n_body_type];
empty = true;
fullydefined = false;
_pair->allscreen = false;
@ -56,11 +56,11 @@ Fingerprint_radialspin::Fingerprint_radialspin(PairRANN *_pair) : Fingerprint(_p
Fingerprint_radialspin::~Fingerprint_radialspin()
{
delete [] atomtypes;
delete [] radialtable;
delete [] alpha;
delete [] dfctable;
delete [] rinvsqrttable;
delete[] atomtypes;
delete[] radialtable;
delete[] alpha;
delete[] dfctable;
delete[] rinvsqrttable;
}
bool Fingerprint_radialspin::parse_values(std::string constant,std::vector<std::string> line1) {
@ -73,8 +73,8 @@ bool Fingerprint_radialspin::parse_values(std::string constant,std::vector<std::
rc = strtod(line1[0].c_str(),NULL);
}
else if (constant.compare("alpha")==0) {
delete [] alpha;
alpha = new double [nwords];
delete[] alpha;
alpha = new double[nwords];
for (l=0;l<nwords;l++) {
alpha[l]=strtod(line1[l].c_str(),NULL);
}
@ -151,8 +151,8 @@ void Fingerprint_radialspin::allocate()
int buf = 5;
int res = pair->res;
double cutmax = pair->cutmax;
radialtable = new double [(res+buf)*get_length()];
dfctable = new double [res+buf];
radialtable = new double[(res+buf)*get_length()];
dfctable = new double[res+buf];
for (k=0;k<(res+buf);k++) {
r1 = cutmax*cutmax*(double)(k)/(double)(res);
for (m=0;m<=(nmax-omin);m++) {