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simplify, remove inactive code, plug memory leaks

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This commit is contained in:
Axel Kohlmeyer
2022-05-27 07:48:00 -04:00
parent 3ecb6bb54a
commit cfb3d6bdf8
2 changed files with 56 additions and 70 deletions
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111
src/MANYBODY/pair_3b_table.cpp
View File

@ -39,11 +39,6 @@ using MathConst::MY_PI;
#define DELTA 4
enum{LINEAR};
#define SMALL 0.001
#define TINY 1.E-10
/* ---------------------------------------------------------------------- */
Pair3BTable::Pair3BTable(LAMMPS *lmp) : Pair(lmp), params(nullptr), neighshort(nullptr)
@ -342,14 +337,9 @@ void Pair3BTable::read_file(char *file)
for (int x = 0; x < params[nparams].keywordlength; ++x) {
params[nparams].keyword[x] = keyword_string[x];
}
std::string tablestyle_string = values.next_string();
char *tablestyle;
memory->create(tablestyle, (tablestyle_string.length()+1), "tablestyle");
for (int x = 0; x < ((int)tablestyle_string.length()+1); ++x) {
tablestyle[x] = tablestyle_string[x];
}
if (strcmp(tablestyle,"linear") == 0) params[nparams].tabstyle = LINEAR;
else error->all(FLERR,"Unknown table style in 3b table");
auto tablestyle = values.next_string();
if (tablestyle != "linear")
error->all(FLERR,"Unknown table style {} in 3b table", tablestyle);
params[nparams].tablength = values.next_int();
} catch (TokenizerException &e) {
@ -672,6 +662,8 @@ void Pair3BTable::free_param(Param *pm)
// call free_table to destroy associated 3btable
free_table(pm->mltable);
// then destroy associated 3btable
memory->sfree(pm->tablename);
memory->sfree(pm->keyword);
memory->sfree(pm->mltable);
}
@ -716,58 +708,55 @@ void Pair3BTable::uf_lookup(Param *pm, double r12, double r13, double theta, dou
//lookup scheme
if (pm->tabstyle == LINEAR) {
// if it is a symmetric 3body interaction, less table entries are required
if (pm->symmetric == true){
nr12 = (r12 - pm->mltable->rmin + 0.5*dr - 0.00000001)/dr;
if (r12 == (pm->mltable->rmin - 0.5*dr)){
nr12 = 0;
}
nr13 = (r13 - pm->mltable->rmin + 0.5*dr - 0.00000001)/dr;
if (r13 == (pm->mltable->rmin - 0.5*dr)){
nr13 = 0;
}
nr13 -= nr12;
ntheta = (theta-0.00000001)/dtheta;
if (theta == 180.0){
ntheta = 79;
}
itable = 0;
for (i=0; i<nr12; i++){
itable += (pm->mltable->ninput-i);
}
itable += nr13;
itable *= (pm->mltable->ninput*2);
itable += ntheta;
// if it is a symmetric 3body interaction, less table entries are required
if (pm->symmetric == true){
nr12 = (r12 - pm->mltable->rmin + 0.5*dr - 0.00000001)/dr;
if (r12 == (pm->mltable->rmin - 0.5*dr)){
nr12 = 0;
}
nr13 = (r13 - pm->mltable->rmin + 0.5*dr - 0.00000001)/dr;
if (r13 == (pm->mltable->rmin - 0.5*dr)){
nr13 = 0;
}
nr13 -= nr12;
ntheta = (theta-0.00000001)/dtheta;
if (theta == 180.0){
ntheta = 79;
}
itable = 0;
for (i=0; i<nr12; i++){
itable += (pm->mltable->ninput-i);
}
itable += nr13;
itable *= (pm->mltable->ninput*2);
itable += ntheta;
} else {
// else, more (full) table entries are required
else{
nr12 = (r12 - pm->mltable->rmin + 0.5*dr - 0.00000001)/dr;
if (r12 == (pm->mltable->rmin - 0.5*dr)){
nr12 = 0;
}
nr13 = (r13 - pm->mltable->rmin + 0.5*dr - 0.00000001)/dr;
if (r13 == (pm->mltable->rmin - 0.5*dr)){
nr13 = 0;
}
ntheta = (theta-0.00000001)/dtheta;
if (theta == 180.0){
ntheta = 79;
}
itable = nr12*(pm->mltable->ninput);
itable += nr13;
itable *= (pm->mltable->ninput*2);
itable += ntheta;
nr12 = (r12 - pm->mltable->rmin + 0.5*dr - 0.00000001)/dr;
if (r12 == (pm->mltable->rmin - 0.5*dr)){
nr12 = 0;
}
f11=pm->mltable->f11file[itable];
f12=pm->mltable->f12file[itable];
f21=pm->mltable->f21file[itable];
f22=pm->mltable->f22file[itable];
f31=pm->mltable->f31file[itable];
f32=pm->mltable->f32file[itable];
u=pm->mltable->efile[itable];
nr13 = (r13 - pm->mltable->rmin + 0.5*dr - 0.00000001)/dr;
if (r13 == (pm->mltable->rmin - 0.5*dr)){
nr13 = 0;
}
ntheta = (theta-0.00000001)/dtheta;
if (theta == 180.0){
ntheta = 79;
}
itable = nr12*(pm->mltable->ninput);
itable += nr13;
itable *= (pm->mltable->ninput*2);
itable += ntheta;
}
f11=pm->mltable->f11file[itable];
f12=pm->mltable->f12file[itable];
f21=pm->mltable->f21file[itable];
f22=pm->mltable->f22file[itable];
f31=pm->mltable->f31file[itable];
f32=pm->mltable->f32file[itable];
u=pm->mltable->efile[itable];
}
/* ---------------------------------------------------------------------- */

15
src/MANYBODY/pair_sw_3b_table.cpp
View File

@ -297,15 +297,10 @@ void PairSW3BTable::read_file(char *file)
for (int i = 0; i < table_params[nparams].keywordlength; ++i) {
table_params[nparams].keyword[i] = keyword_string[i];
}
std::string tablestyle_string = values.next_string();
char *tablestyle;
memory->create(tablestyle, (tablestyle_string.length()+1), "tablestyle");
for (int i = 0; i < ((int)tablestyle_string.length()+1); ++i) {
tablestyle[i] = tablestyle_string[i];
}
if (strcmp(tablestyle,"linear") == 0) table_params[nparams].tabstyle = LINEAR;
else if (strcmp(tablestyle,"spline") == 0) table_params[nparams].tabstyle = SPLINE;
else error->all(FLERR,"Unknown table style of angle table file");
auto tablestyle = values.next_string();
if (tablestyle == "linear") table_params[nparams].tabstyle = LINEAR;
else if (tablestyle == "spline") table_params[nparams].tabstyle = SPLINE;
else error->all(FLERR,"Unknown table style {} of 3b/table file", tablestyle);
table_params[nparams].tablength = values.next_int();
} catch (TokenizerException &e) {
@ -623,6 +618,8 @@ void PairSW3BTable::free_param(ParamTable *pm)
// call free_table to destroy associated angle table
free_table(pm->angtable);
// then destroy associated angle table
memory->sfree(pm->keyword);
memory->sfree(pm->tablename);
memory->sfree(pm->angtable);
}