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This commit is contained in:
macstein
2021-06-12 13:23:02 -07:00
parent 7f261a2801
commit f2ee71284f
1 changed files with 28 additions and 26 deletions
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54
src/MLIAP/mliap_descriptor_so3.cpp
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@ -21,6 +21,7 @@
#include "mliap_data.h"
#include "pair_mliap.h"
#include "mliap_so3.h"
#include "tokenizer.h"
#include <cmath>
#include <cstring>
@ -85,7 +86,7 @@ void MLIAPDescriptorSO3::read_paramfile(char *paramfilename)
while (1) {
if (comm->me == 0) {
ptr = fgets(line,MAXLINE,fpparam);
ptr = utils::fgets_trunc(line,MAXLINE,fpparam);
if (ptr == nullptr) {
eof = 1;
fclose(fpparam);
@ -106,39 +107,40 @@ void MLIAPDescriptorSO3::read_paramfile(char *paramfilename)
// words = ptrs to all words in line
// strip single and double quotes from words
char* keywd = strtok(line,"' \t\n\r\f");
char* keyval = strtok(nullptr,"' \t\n\r\f");
Tokenizer p(line,"' \t\n\r\f");
std::string skeywd=p.next();
std::string skeyval=p.next();
if (comm->me == 0) {
utils::logmesg(lmp, fmt::format("SO3 keyword {} {} \n",
keywd, keyval));
utils::logmesg(lmp, "SO3 keyword {} {} \n",
skeywd, skeyval);
}
// check for keywords with one value per element
if (strcmp(keywd,"elems") == 0 || strcmp(keywd,"radelems")
== 0 || strcmp(keywd,"welems") == 0) {
if (strcmp(skeywd.c_str(),"elems") == 0 || strcmp(skeywd.c_str(),"radelems")
== 0 || strcmp(skeywd.c_str(),"welems") == 0) {
if (nelementsflag == 0 || nwords != nelements+1)
error->all(FLERR,"Incorrect SO3 parameter file");
if (strcmp(keywd,"elems") == 0) {
if (strcmp(skeywd.c_str(),"elems") == 0) {
for (int ielem = 0; ielem < nelements; ielem++) {
elements[ielem] = utils::strdup(keyval);
keyval = strtok(nullptr,"' \t\n\r\f");
elements[ielem] = utils::strdup(skeyval);
if(ielem < nelements -1) skeyval=p.next();
}
elementsflag = 1;
} else if (strcmp(keywd,"radelems") == 0) {
} else if (strcmp(skeywd.c_str(),"radelems") == 0) {
for (int ielem = 0; ielem < nelements; ielem++) {
radelem[ielem] = utils::numeric(FLERR,keyval,false,lmp);
keyval = strtok(nullptr,"' \t\n\r\f");
radelem[ielem] = utils::numeric(FLERR,skeyval.c_str(),false,lmp);
if(ielem < nelements -1) skeyval=p.next();
}
radelemflag = 1;
} else if (strcmp(keywd,"welems") == 0) {
} else if (strcmp(skeywd.c_str(),"welems") == 0) {
for (int ielem = 0; ielem < nelements; ielem++) {
wjelem[ielem] = atof(keyval);
keyval = strtok(nullptr,"' \t\n\r\f");
wjelem[ielem] = utils::numeric(FLERR,skeyval.c_str(),false,lmp);
if(ielem < nelements -1) skeyval=p.next();
}
wjelemflag = 1;
}
@ -150,25 +152,25 @@ void MLIAPDescriptorSO3::read_paramfile(char *paramfilename)
if (nwords != 2)
error->all(FLERR,"Incorrect SO3 parameter file");
if (strcmp(keywd,"nelems") == 0) {
nelements = atoi(keyval);
if (strcmp(skeywd.c_str(),"nelems") == 0) {
nelements = utils::inumeric(FLERR,skeyval.c_str(),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(keywd,"rcutfac") == 0) {
rcutfac = atof(keyval);
} else if (strcmp(skeywd.c_str(),"rcutfac") == 0) {
rcutfac = utils::numeric(FLERR,skeyval.c_str(),false,lmp);
rcutfacflag = 1;
} else if (strcmp(keywd,"nmax") == 0) {
nmax = atoi(keyval);
} else if (strcmp(skeywd.c_str(),"nmax") == 0) {
nmax = utils::inumeric(FLERR,skeyval.c_str(),false,lmp);
nmaxflag = 1;
} else if (strcmp(keywd,"lmax") == 0) {
lmax = atoi(keyval);
} else if (strcmp(skeywd.c_str(),"lmax") == 0) {
lmax = utils::inumeric(FLERR,skeyval.c_str(),false,lmp);
lmaxflag = 1;
} else if (strcmp(keywd,"alpha") == 0) {
alpha = atof(keyval);
} else if (strcmp(skeywd.c_str(),"alpha") == 0) {
alpha = utils::numeric(FLERR,skeyval.c_str(),false,lmp);
alphaflag = 1;
} else
error->all(FLERR,"Incorrect SO3 parameter file");