diff --git a/src/ML-RANN/pair_rann.cpp b/src/ML-RANN/pair_rann.cpp index 7b1a5a4317..95e4d1af58 100644 --- a/src/ML-RANN/pair_rann.cpp +++ b/src/ML-RANN/pair_rann.cpp @@ -100,45 +100,45 @@ PairRANN::PairRANN(LAMMPS *lmp) : Pair(lmp) PairRANN::~PairRANN() { //clear memory - delete [] mass; + delete[] mass; for (int i=0;i0) { for (int j=0;j0) { for (int j=0;jdestroy(xn); memory->destroy(yn); memory->destroy(zn); @@ -207,10 +207,10 @@ void PairRANN::allocate(const std::vector &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;intypes+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 line,std::vectorone(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 line,std::vector=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 line,std::vector 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;jallscreen = 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 line1) { @@ -81,8 +81,8 @@ bool Fingerprint_bond::parse_values(std::string constant,std::vectorres; 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; } diff --git a/src/ML-RANN/rann_fingerprint_bondscreened.cpp b/src/ML-RANN/rann_fingerprint_bondscreened.cpp index e4c50cd1d0..2ed63a3655 100644 --- a/src/ML-RANN/rann_fingerprint_bondscreened.cpp +++ b/src/ML-RANN/rann_fingerprint_bondscreened.cpp @@ -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 line1) { @@ -81,8 +81,8 @@ bool Fingerprint_bondscreened::parse_values(std::string constant,std::vectorres; 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; } diff --git a/src/ML-RANN/rann_fingerprint_bondscreenedspin.cpp b/src/ML-RANN/rann_fingerprint_bondscreenedspin.cpp index 123e91439e..49829b41a1 100644 --- a/src/ML-RANN/rann_fingerprint_bondscreenedspin.cpp +++ b/src/ML-RANN/rann_fingerprint_bondscreenedspin.cpp @@ -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 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;lres; 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; } diff --git a/src/ML-RANN/rann_fingerprint_bondspin.cpp b/src/ML-RANN/rann_fingerprint_bondspin.cpp index 7dfeb2d44c..452846cfb1 100644 --- a/src/ML-RANN/rann_fingerprint_bondspin.cpp +++ b/src/ML-RANN/rann_fingerprint_bondspin.cpp @@ -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 line1) { @@ -82,8 +82,8 @@ bool Fingerprint_bondspin::parse_values(std::string constant,std::vectorres; 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; } diff --git a/src/ML-RANN/rann_fingerprint_radial.cpp b/src/ML-RANN/rann_fingerprint_radial.cpp index f468ee2f6c..93cab2f363 100644 --- a/src/ML-RANN/rann_fingerprint_radial.cpp +++ b/src/ML-RANN/rann_fingerprint_radial.cpp @@ -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 line1) { @@ -72,8 +72,8 @@ bool Fingerprint_radial::parse_values(std::string constant,std::vectorres; 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++) { diff --git a/src/ML-RANN/rann_fingerprint_radialscreened.cpp b/src/ML-RANN/rann_fingerprint_radialscreened.cpp index 126b83fc51..a933703db8 100644 --- a/src/ML-RANN/rann_fingerprint_radialscreened.cpp +++ b/src/ML-RANN/rann_fingerprint_radialscreened.cpp @@ -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 line1) { @@ -73,8 +73,8 @@ bool Fingerprint_radialscreened::parse_values(std::string constant,std::vectorres; 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++) { diff --git a/src/ML-RANN/rann_fingerprint_radialscreenedspin.cpp b/src/ML-RANN/rann_fingerprint_radialscreenedspin.cpp index 11674190fb..ecd0e4a2f0 100644 --- a/src/ML-RANN/rann_fingerprint_radialscreenedspin.cpp +++ b/src/ML-RANN/rann_fingerprint_radialscreenedspin.cpp @@ -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 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;lres; 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++) { diff --git a/src/ML-RANN/rann_fingerprint_radialspin.cpp b/src/ML-RANN/rann_fingerprint_radialspin.cpp index 2d0a2f68f1..137f7ac162 100644 --- a/src/ML-RANN/rann_fingerprint_radialspin.cpp +++ b/src/ML-RANN/rann_fingerprint_radialspin.cpp @@ -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 line1) { @@ -73,8 +73,8 @@ bool Fingerprint_radialspin::parse_values(std::string constant,std::vectorres; 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++) {