diff --git a/src/ML-IAP/mliap_descriptor_so3.cpp b/src/ML-IAP/mliap_descriptor_so3.cpp index e8bedea377..48748d8565 100644 --- a/src/ML-IAP/mliap_descriptor_so3.cpp +++ b/src/ML-IAP/mliap_descriptor_so3.cpp @@ -125,28 +125,27 @@ void MLIAPDescriptorSO3::read_paramfile(char *paramfilename) // check for keywords with one value per element - if (strcmp(skeywd.c_str(), "elems") == 0 || strcmp(skeywd.c_str(), "radelems") == 0 || - strcmp(skeywd.c_str(), "welems") == 0) { + if ((skeywd == "elems") || (skeywd == "radelems") || (skeywd == "welems")) { if (nelementsflag == 0 || nwords != nelements + 1) error->all(FLERR, "Incorrect SO3 parameter file"); - if (strcmp(skeywd.c_str(), "elems") == 0) { + if (skeywd == "elems") { for (int ielem = 0; ielem < nelements; ielem++) { elements[ielem] = utils::strdup(skeyval); if (ielem < nelements - 1) skeyval = p.next(); } elementsflag = 1; - } else if (strcmp(skeywd.c_str(), "radelems") == 0) { + } else if (skeywd == "radelems") { for (int ielem = 0; ielem < nelements; ielem++) { - radelem[ielem] = utils::numeric(FLERR, skeyval.c_str(), false, lmp); + radelem[ielem] = utils::numeric(FLERR, skeyval, false, lmp); if (ielem < nelements - 1) skeyval = p.next(); } radelemflag = 1; - } else if (strcmp(skeywd.c_str(), "welems") == 0) { + } else if (skeywd == "welems") { for (int ielem = 0; ielem < nelements; ielem++) { - wjelem[ielem] = utils::numeric(FLERR, skeyval.c_str(), false, lmp); + wjelem[ielem] = utils::numeric(FLERR, skeyval, false, lmp); if (ielem < nelements - 1) skeyval = p.next(); } wjelemflag = 1; @@ -158,23 +157,23 @@ void MLIAPDescriptorSO3::read_paramfile(char *paramfilename) if (nwords != 2) error->all(FLERR, "Incorrect SO3 parameter file"); - if (strcmp(skeywd.c_str(), "nelems") == 0) { - nelements = utils::inumeric(FLERR, skeyval.c_str(), false, lmp); + if (skeywd == "nelems") { + nelements = utils::inumeric(FLERR, skeyval, false, lmp); elements = new char *[nelements]; memory->create(radelem, nelements, "mliap_so3_descriptor:radelem"); memory->create(wjelem, nelements, "mliap_so3_descriptor:wjelem"); nelementsflag = 1; - } else if (strcmp(skeywd.c_str(), "rcutfac") == 0) { - rcutfac = utils::numeric(FLERR, skeyval.c_str(), false, lmp); + } else if (skeywd == "rcutfac") { + rcutfac = utils::numeric(FLERR, skeyval, false, lmp); rcutfacflag = 1; - } else if (strcmp(skeywd.c_str(), "nmax") == 0) { - nmax = utils::inumeric(FLERR, skeyval.c_str(), false, lmp); + } else if (skeywd == "nmax") { + nmax = utils::inumeric(FLERR, skeyval, false, lmp); nmaxflag = 1; - } else if (strcmp(skeywd.c_str(), "lmax") == 0) { - lmax = utils::inumeric(FLERR, skeyval.c_str(), false, lmp); + } else if (skeywd == "lmax") { + lmax = utils::inumeric(FLERR, skeyval, false, lmp); lmaxflag = 1; - } else if (strcmp(skeywd.c_str(), "alpha") == 0) { - alpha = utils::numeric(FLERR, skeyval.c_str(), false, lmp); + } else if (skeywd == "alpha") { + alpha = utils::numeric(FLERR, skeyval, false, lmp); alphaflag = 1; } else error->all(FLERR, "Incorrect SO3 parameter file"); diff --git a/src/ML-RANN/pair_rann.cpp b/src/ML-RANN/pair_rann.cpp index 3e97b638dc..97a3478332 100644 --- a/src/ML-RANN/pair_rann.cpp +++ b/src/ML-RANN/pair_rann.cpp @@ -440,7 +440,7 @@ void PairRANN::read_mass(const std::vector &line1, const std::vecto if (nelements == -1)error->one(filename,linenum-1,"atom types must be defined before mass in potential file."); for (int i=0;i line,std::vector l if (nelements == -1)error->one(filename,linenum-1,"atom types must be defined before fingerprints per element in potential file."); for (i=0;i line,std::vectorn_body_type!=nwords-1) {error->one(filename,linenum,"invalid fingerprint for element combination");} k++; - fingerprints[i][i1]->init(atomtypes,utils::inumeric(filename,linenum,line1[k++].c_str(),true,lmp)); + fingerprints[i][i1]->init(atomtypes,utils::inumeric(filename,linenum,line1[k++],true,lmp)); fingerprintcount[i]++; } delete[] atomtypes; @@ -523,7 +523,7 @@ void PairRANN::read_fingerprint_constants(std::vector line,std::vec for (j=0;jatomtypes[j]!=atomtypes[j]) {break;} if (j==n_body_type-1) { - if (line[nwords-3].compare(fingerprints[i][k]->style)==0 && utils::inumeric(filename,linenum,line[nwords-2].c_str(),true,lmp)==fingerprints[i][k]->id) { + if (line[nwords-3].compare(fingerprints[i][k]->style)==0 && utils::inumeric(filename,linenum,line[nwords-2],true,lmp)==fingerprints[i][k]->id) { found=true; i1 = k; break; @@ -542,7 +542,7 @@ void PairRANN::read_network_layers(std::vector line,std::vectorone(filename,linenum-1,"atom types must be defined before network layers in potential file."); for (i=0;ione(filename,linenum,"invalid number of network layers"); delete[] net[i].dimensions; weightdefined[i] = new bool [net[i].layers]; @@ -570,9 +570,9 @@ void PairRANN::read_layer_size(std::vector line,std::vectorone(filename,linenum-1,"networklayers for each atom type must be defined before the corresponding layer sizes."); - int j = utils::inumeric(filename,linenum,line[2].c_str(),true,lmp); + int j = utils::inumeric(filename,linenum,line[2],true,lmp); if (j>=net[i].layers || j<0) {error->one(filename,linenum,"invalid layer in layer size definition");}; - net[i].dimensions[j]= utils::inumeric(filename,linenum,line1[0].c_str(),true,lmp); + net[i].dimensions[j]= utils::inumeric(filename,linenum,line1[0],true,lmp); return; } } @@ -587,7 +587,7 @@ void PairRANN::read_weight(std::vector line,std::vectorone(filename,*linenum-1,"networklayers must be defined before weights."); - i=utils::inumeric(filename,*linenum,line[2].c_str(),true,lmp); + i=utils::inumeric(filename,*linenum,line[2],true,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]]; @@ -595,7 +595,7 @@ void PairRANN::read_weight(std::vector line,std::vectorone(filename,*linenum,"invalid weights per line"); for (k=0;k line,std::vectorone(filename,*linenum,"invalid weights per line"); for (k=0;k line,std::vector for (l=0;lone(filename,*linenum-1,"networklayers must be defined before biases."); - i=utils::inumeric(filename,*linenum,line[2].c_str(),true,lmp); + i=utils::inumeric(filename,*linenum,line[2],true,lmp); 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][0] = utils::numeric(filename,*linenum,line1[0].c_str(),true,lmp); + net[l].Biases[i][0] = utils::numeric(filename,*linenum,line1[0],true,lmp); for (j=1;jone(filename,*linenum,"unexpected end of potential file!"); (*linenum)++; Tokenizer values1 = Tokenizer(linetemp,": ,\t_\n"); line1 = values1.as_vector(); - net[l].Biases[i][j] = utils::numeric(filename,*linenum,line1[0].c_str(),true,lmp); + net[l].Biases[i][j] = utils::numeric(filename,*linenum,line1[0],true,lmp); } return; } @@ -680,10 +680,10 @@ void PairRANN::read_screening(std::vector line,std::vectorone(filename,linenum-1,"unrecognized screening keyword"); delete[] atomtypes; diff --git a/src/ML-SNAP/pair_snap.cpp b/src/ML-SNAP/pair_snap.cpp index 1eb078bc61..eafb27f5ba 100644 --- a/src/ML-SNAP/pair_snap.cpp +++ b/src/ML-SNAP/pair_snap.cpp @@ -570,8 +570,8 @@ void PairSNAP::read_files(char *coefffilename, char *paramfilename) else elementflags[jelem] = 1; - radelem[jelem] = utils::numeric(FLERR,words[1].c_str(),false,lmp); - wjelem[jelem] = utils::numeric(FLERR,words[2].c_str(),false,lmp); + radelem[jelem] = utils::numeric(FLERR,words[1],false,lmp); + wjelem[jelem] = utils::numeric(FLERR,words[2],false,lmp); if (comm->me == 0) utils::logmesg(lmp,"SNAP Element = {}, Radius {}, Weight {}\n", @@ -672,34 +672,33 @@ void PairSNAP::read_files(char *coefffilename, char *paramfilename) utils::logmesg(lmp,"SNAP keyword {} {}\n",keywd,keyval); if (keywd == "rcutfac") { - rcutfac = utils::numeric(FLERR,keyval.c_str(),false,lmp); + rcutfac = utils::numeric(FLERR,keyval,false,lmp); rcutfacflag = 1; } else if (keywd == "twojmax") { - twojmax = utils::inumeric(FLERR,keyval.c_str(),false,lmp); + twojmax = utils::inumeric(FLERR,keyval,false,lmp); twojmaxflag = 1; } else if (keywd == "rfac0") - rfac0 = utils::numeric(FLERR,keyval.c_str(),false,lmp); + rfac0 = utils::numeric(FLERR,keyval,false,lmp); else if (keywd == "rmin0") - rmin0 = utils::numeric(FLERR,keyval.c_str(),false,lmp); + rmin0 = utils::numeric(FLERR,keyval,false,lmp); else if (keywd == "switchflag") - switchflag = utils::inumeric(FLERR,keyval.c_str(),false,lmp); + switchflag = utils::inumeric(FLERR,keyval,false,lmp); else if (keywd == "bzeroflag") - bzeroflag = utils::inumeric(FLERR,keyval.c_str(),false,lmp); + bzeroflag = utils::inumeric(FLERR,keyval,false,lmp); else if (keywd == "quadraticflag") - quadraticflag = utils::inumeric(FLERR,keyval.c_str(),false,lmp); + quadraticflag = utils::inumeric(FLERR,keyval,false,lmp); else if (keywd == "chemflag") - chemflag = utils::inumeric(FLERR,keyval.c_str(),false,lmp); + chemflag = utils::inumeric(FLERR,keyval,false,lmp); else if (keywd == "bnormflag") - bnormflag = utils::inumeric(FLERR,keyval.c_str(),false,lmp); + bnormflag = utils::inumeric(FLERR,keyval,false,lmp); else if (keywd == "wselfallflag") - wselfallflag = utils::inumeric(FLERR,keyval.c_str(),false,lmp); + wselfallflag = utils::inumeric(FLERR,keyval,false,lmp); else if (keywd == "chunksize") - chunksize = utils::inumeric(FLERR,keyval.c_str(),false,lmp); + chunksize = utils::inumeric(FLERR,keyval,false,lmp); else if (keywd == "parallelthresh") - parallel_thresh = utils::inumeric(FLERR,keyval.c_str(),false,lmp); + parallel_thresh = utils::inumeric(FLERR,keyval,false,lmp); else - error->all(FLERR,"Unknown parameter '{}' in SNAP " - "parameter file", keywd); + error->all(FLERR,"Unknown parameter '{}' in SNAP parameter file", keywd); } if (rcutfacflag == 0 || twojmaxflag == 0) diff --git a/src/atom.cpp b/src/atom.cpp index bf791b8c35..438dcd4870 100644 --- a/src/atom.cpp +++ b/src/atom.cpp @@ -1144,9 +1144,9 @@ void Atom::data_atoms(int n, char *buf, tagint id_offset, tagint mol_offset, int imx = 0, imy = 0, imz = 0; if (imageflag) { - imx = utils::inumeric(FLERR,values[iptr].c_str(),false,lmp); - imy = utils::inumeric(FLERR,values[iptr+1].c_str(),false,lmp); - imz = utils::inumeric(FLERR,values[iptr+2].c_str(),false,lmp); + imx = utils::inumeric(FLERR,values[iptr],false,lmp); + imy = utils::inumeric(FLERR,values[iptr+1],false,lmp); + imz = utils::inumeric(FLERR,values[iptr+2],false,lmp); if ((domain->dimension == 2) && (imz != 0)) error->all(FLERR,"Z-direction image flag must be 0 for 2d-systems"); if ((!domain->xperiodic) && (imx != 0)) { reset_image_flag[0] = true; imx = 0; } @@ -1157,9 +1157,9 @@ void Atom::data_atoms(int n, char *buf, tagint id_offset, tagint mol_offset, (((imageint) (imy + IMGMAX) & IMGMASK) << IMGBITS) | (((imageint) (imz + IMGMAX) & IMGMASK) << IMG2BITS); - xdata[0] = utils::numeric(FLERR,values[xptr].c_str(),false,lmp); - xdata[1] = utils::numeric(FLERR,values[xptr+1].c_str(),false,lmp); - xdata[2] = utils::numeric(FLERR,values[xptr+2].c_str(),false,lmp); + xdata[0] = utils::numeric(FLERR,values[xptr],false,lmp); + xdata[1] = utils::numeric(FLERR,values[xptr+1],false,lmp); + xdata[2] = utils::numeric(FLERR,values[xptr+2],false,lmp); if (shiftflag) { xdata[0] += shift[0]; xdata[1] += shift[1]; diff --git a/src/atom_vec.cpp b/src/atom_vec.cpp index cfecfa4d48..f80d25b706 100644 --- a/src/atom_vec.cpp +++ b/src/atom_vec.cpp @@ -1732,7 +1732,7 @@ void AtomVec::data_atom(double *coord, imageint imagetmp, const std::vectorx) { // x was already set by coord arg @@ -1740,25 +1740,25 @@ void AtomVec::data_atom(double *coord, imageint imagetmp, const std::vector