ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

it is safer to do a >= comparison instead of == for floating point numbers

Browse Source
This commit is contained in:
Axel Kohlmeyer
2022-10-22 15:03:37 -04:00
parent 94627b3ef7
commit cd621e74f5
1 changed files with 2 additions and 2 deletions
Download Patch File Download Diff File Expand all files Collapse all files

4
src/MANYBODY/pair_threebody_table.cpp
View File

@ -708,7 +708,7 @@ void PairThreebodyTable::uf_lookup(Param *pm, double r12, double r13, double the
if (r13 == (pm->mltable->rmin - 0.5 * dr)) nr13 = 0; if (r13 == (pm->mltable->rmin - 0.5 * dr)) nr13 = 0;
nr13 -= nr12; nr13 -= nr12;
ntheta = (theta - 0.00000001) / dtheta; ntheta = (theta - 0.00000001) / dtheta;
if (theta == 180.0) ntheta = (pm->mltable->ninput * 2) - 1; if (theta >= 180.0) ntheta = (pm->mltable->ninput * 2) - 1;
itable = 0; itable = 0;
for (i = 0; i < nr12; i++) itable += (pm->mltable->ninput - i); for (i = 0; i < nr12; i++) itable += (pm->mltable->ninput - i);
itable += nr13; itable += nr13;
@ -721,7 +721,7 @@ void PairThreebodyTable::uf_lookup(Param *pm, double r12, double r13, double the
nr13 = (r13 - pm->mltable->rmin + 0.5 * dr - 0.00000001) / dr; nr13 = (r13 - pm->mltable->rmin + 0.5 * dr - 0.00000001) / dr;
if (r13 == (pm->mltable->rmin - 0.5 * dr)) nr13 = 0; if (r13 == (pm->mltable->rmin - 0.5 * dr)) nr13 = 0;
ntheta = (theta - 0.00000001) / dtheta; ntheta = (theta - 0.00000001) / dtheta;
if (theta == 180.0) ntheta = (pm->mltable->ninput * 2) - 1; if (theta >= 180.0) ntheta = (pm->mltable->ninput * 2) - 1;
itable = nr12 * (pm->mltable->ninput); itable = nr12 * (pm->mltable->ninput);
itable += nr13; itable += nr13;
itable *= (pm->mltable->ninput * 2); itable *= (pm->mltable->ninput * 2);