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add offset code to base omp files

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This commit is contained in:
megmcca
2025-01-28 12:40:50 -07:00
parent fecf1c2f69
commit bb83497f61
2 changed files with 14 additions and 0 deletions
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7
src/OPENMP/pair_hbond_dreiding_lj_omp.cpp
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@ -222,6 +222,13 @@ void PairHbondDreidingLJOMP::eval(int iifrom, int iito, ThrData * const thr)
if (c < -1.0) c = -1.0;
ac = acos(c);
if (angle_offset_flag){
ac = ac + pm.angle_offset;
c = cos(ac);
if (c > 1.0) c = 1.0;
if (c < -1.0) c = -1.0;
}
if (ac > pm.cut_angle && ac < (2.0*MY_PI - pm.cut_angle)) {
s = sqrt(1.0 - c*c);
if (s < SMALL) s = SMALL;

7
src/OPENMP/pair_hbond_dreiding_morse_omp.cpp
View File

@ -222,6 +222,13 @@ void PairHbondDreidingMorseOMP::eval(int iifrom, int iito, ThrData * const thr)
if (c < -1.0) c = -1.0;
ac = acos(c);
if (angle_offset_flag){
ac = ac + pm.angle_offset;
c = cos(ac);
if (c > 1.0) c = 1.0;
if (c < -1.0) c = -1.0;
}
if (ac > pm.cut_angle && ac < (2.0*MY_PI - pm.cut_angle)) {
s = sqrt(1.0 - c*c);
if (s < SMALL) s = SMALL;