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

move typecast to the proper position to avoid implicit type conversion

Browse Source
This commit is contained in:
Axel Kohlmeyer
2025-06-25 07:14:46 -04:00
parent dba24555d1
commit 4e28af6219
60 changed files with 80 additions and 80 deletions
Download Patch File Download Diff File Expand all files Collapse all files

2
src/CG-SPICA/pair_lj_spica_coul_long.cpp
View File

@ -185,7 +185,7 @@ template <int EVFLAG, int EFLAG, int NEWTON_PAIR> void PairLJSPICACoulLong::eval
rsq_lookup.f = rsq;
itable = rsq_lookup.i & ncoulmask;
itable >>= ncoulshiftbits;
fraction = (double) (rsq_lookup.f - rtable[itable]) * drtable[itable];
fraction = ((double) rsq_lookup.f - rtable[itable]) * drtable[itable];
table = ftable[itable] + fraction * dftable[itable];
forcecoul = qtmp * q[j] * table;
if (EFLAG) ecoul = qtmp * q[j] * (etable[itable] + fraction * detable[itable]);

2
src/CG-SPICA/pair_lj_spica_coul_msm.cpp
View File

@ -146,7 +146,7 @@ void PairLJSPICACoulMSM::eval_msm()
rsq_lookup.f = rsq;
itable = rsq_lookup.i & ncoulmask;
itable >>= ncoulshiftbits;
fraction = (double) (rsq_lookup.f - rtable[itable]) * drtable[itable];
fraction = ((double) rsq_lookup.f - rtable[itable]) * drtable[itable];
table = ftable[itable] + fraction*dftable[itable];
forcecoul = qtmp*q[j] * table;
if (EFLAG) ecoul = qtmp*q[j] *

6
src/CLASS2/pair_lj_class2_coul_long.cpp
View File

@ -139,7 +139,7 @@ void PairLJClass2CoulLong::compute(int eflag, int vflag)
rsq_lookup.f = rsq;
itable = rsq_lookup.i & ncoulmask;
itable >>= ncoulshiftbits;
fraction = (double) (rsq_lookup.f - rtable[itable]) * drtable[itable];
fraction = ((double) rsq_lookup.f - rtable[itable]) * drtable[itable];
table = ftable[itable] + fraction * dftable[itable];
forcecoul = qtmp * q[j] * table;
if (factor_coul < 1.0) {
@ -471,7 +471,7 @@ void PairLJClass2CoulLong::compute_outer(int eflag, int vflag)
rsq_lookup.f = rsq;
itable = rsq_lookup.i & ncoulmask;
itable >>= ncoulshiftbits;
fraction = (double) (rsq_lookup.f - rtable[itable]) * drtable[itable];
fraction = ((double) rsq_lookup.f - rtable[itable]) * drtable[itable];
table = ftable[itable] + fraction * dftable[itable];
forcecoul = qtmp * q[j] * table;
if (factor_coul < 1.0) {
@ -893,7 +893,7 @@ double PairLJClass2CoulLong::single(int i, int j, int itype, int jtype, double r
rsq_lookup.f = rsq;
itable = rsq_lookup.i & ncoulmask;
itable >>= ncoulshiftbits;
fraction = (double) (rsq_lookup.f - rtable[itable]) * drtable[itable];
fraction = ((double) rsq_lookup.f - rtable[itable]) * drtable[itable];
table = ftable[itable] + fraction * dftable[itable];
forcecoul = atom->q[i] * atom->q[j] * table;
if (factor_coul < 1.0) {

2
src/CORESHELL/pair_born_coul_long_cs.cpp
View File

@ -138,7 +138,7 @@ void PairBornCoulLongCS::compute(int eflag, int vflag)
rsq_lookup.f = rsq;
itable = rsq_lookup.i & ncoulmask;
itable >>= ncoulshiftbits;
fraction = (double) (rsq_lookup.f - rtable[itable]) * drtable[itable];
fraction = ((double) rsq_lookup.f - rtable[itable]) * drtable[itable];
table = ftable[itable] + fraction*dftable[itable];
forcecoul = qtmp*q[j] * table;
if (factor_coul < 1.0) {

2
src/CORESHELL/pair_buck_coul_long_cs.cpp
View File

@ -136,7 +136,7 @@ void PairBuckCoulLongCS::compute(int eflag, int vflag)
rsq_lookup.f = rsq;
itable = rsq_lookup.i & ncoulmask;
itable >>= ncoulshiftbits;
fraction = (double) (rsq_lookup.f - rtable[itable]) * drtable[itable];
fraction = ((double) rsq_lookup.f - rtable[itable]) * drtable[itable];
table = ftable[itable] + fraction*dftable[itable];
forcecoul = qtmp*q[j] * table;
if (factor_coul < 1.0) {

2
src/CORESHELL/pair_coul_long_cs.cpp
View File

@ -133,7 +133,7 @@ void PairCoulLongCS::compute(int eflag, int vflag)
rsq_lookup.f = rsq;
itable = rsq_lookup.i & ncoulmask;
itable >>= ncoulshiftbits;
fraction = (double) (rsq_lookup.f - rtable[itable]) * drtable[itable];
fraction = ((double) rsq_lookup.f - rtable[itable]) * drtable[itable];
table = ftable[itable] + fraction*dftable[itable];
forcecoul = scale[itype][jtype] * qtmp*q[j] * table;
if (factor_coul < 1.0) {

4
src/CORESHELL/pair_lj_class2_coul_long_cs.cpp
View File

@ -133,7 +133,7 @@ void PairLJClass2CoulLongCS::compute(int eflag, int vflag)
rsq_lookup.f = rsq;
itable = rsq_lookup.i & ncoulmask;
itable >>= ncoulshiftbits;
fraction = (double) (rsq_lookup.f - rtable[itable]) * drtable[itable];
fraction = ((double) rsq_lookup.f - rtable[itable]) * drtable[itable];
table = ftable[itable] + fraction*dftable[itable];
forcecoul = qtmp*q[j] * table;
if (factor_coul < 1.0) {
@ -465,7 +465,7 @@ void PairLJClass2CoulLongCS::compute_outer(int eflag, int vflag)
rsq_lookup.f = rsq;
itable = rsq_lookup.i & ncoulmask;
itable >>= ncoulshiftbits;
fraction = (double) (rsq_lookup.f - rtable[itable]) * drtable[itable];
fraction = ((double) rsq_lookup.f - rtable[itable]) * drtable[itable];
table = ftable[itable] + fraction*dftable[itable];
forcecoul = qtmp*q[j] * table;
if (factor_coul < 1.0) {

4
src/CORESHELL/pair_lj_cut_coul_long_cs.cpp
View File

@ -138,7 +138,7 @@ void PairLJCutCoulLongCS::compute(int eflag, int vflag)
rsq_lookup.f = rsq;
itable = rsq_lookup.i & ncoulmask;
itable >>= ncoulshiftbits;
fraction = (double) (rsq_lookup.f - rtable[itable]) * drtable[itable];
fraction = ((double) rsq_lookup.f - rtable[itable]) * drtable[itable];
table = ftable[itable] + fraction*dftable[itable];
forcecoul = qtmp*q[j] * table;
if (factor_coul < 1.0) {
@ -464,7 +464,7 @@ void PairLJCutCoulLongCS::compute_outer(int eflag, int vflag)
rsq_lookup.f = rsq;
itable = rsq_lookup.i & ncoulmask;
itable >>= ncoulshiftbits;
fraction = (double) (rsq_lookup.f - rtable[itable]) * drtable[itable];
fraction = ((double) rsq_lookup.f - rtable[itable]) * drtable[itable];
table = ftable[itable] + fraction*dftable[itable];
forcecoul = qtmp*q[j] * table;
if (factor_coul < 1.0) {

2
src/DIELECTRIC/pair_coul_long_dielectric.cpp
View File

@ -144,7 +144,7 @@ void PairCoulLongDielectric::compute(int eflag, int vflag)
rsq_lookup.f = rsq;
itable = rsq_lookup.i & ncoulmask;
itable >>= ncoulshiftbits;
fraction = (double) (rsq_lookup.f - rtable[itable]) * drtable[itable];
fraction = ((double) rsq_lookup.f - rtable[itable]) * drtable[itable];
table = ftable[itable] + fraction * dftable[itable];
forcecoul = scale[itype][jtype] * qtmp * q[j] * table;
efield_i = scale[itype][jtype] * q[j] * table;

2
src/DIELECTRIC/pair_lj_cut_coul_long_dielectric.cpp
View File

@ -159,7 +159,7 @@ void PairLJCutCoulLongDielectric::compute(int eflag, int vflag)
rsq_lookup.f = rsq;
itable = rsq_lookup.i & ncoulmask;
itable >>= ncoulshiftbits;
fraction = (double) (rsq_lookup.f - rtable[itable]) * drtable[itable];
fraction = ((double) rsq_lookup.f - rtable[itable]) * drtable[itable];
table = ftable[itable] + fraction * dftable[itable];
forcecoul = qtmp * q[j] * table;
efield_i = q[j] * table;

2
src/DIELECTRIC/pair_lj_cut_coul_msm_dielectric.cpp
View File

@ -173,7 +173,7 @@ void PairLJCutCoulMSMDielectric::compute(int eflag, int vflag)
rsq_lookup.f = rsq;
itable = rsq_lookup.i & ncoulmask;
itable >>= ncoulshiftbits;
fraction = (double) (rsq_lookup.f - rtable[itable]) * drtable[itable];
fraction = ((double) rsq_lookup.f - rtable[itable]) * drtable[itable];
table = ftable[itable] + fraction * dftable[itable];
forcecoul = qtmp * q[j] * table;
efield_i = q[j] * table;

2
src/DIELECTRIC/pair_lj_long_coul_long_dielectric.cpp
View File

@ -183,7 +183,7 @@ void PairLJLongCoulLongDielectric::compute(int eflag, int vflag)
rsq_lookup.f = rsq;
itable = rsq_lookup.i & ncoulmask;
itable >>= ncoulshiftbits;
fraction = (double) (rsq_lookup.f - rtable[itable]) * drtable[itable];
fraction = ((double) rsq_lookup.f - rtable[itable]) * drtable[itable];
table = ftable[itable] + fraction * dftable[itable];
force_coul = qtmp * q[j] * table;
efield_i = q[j] * table / qqrd2e;

4
src/DPD-REACT/pair_table_rx.cpp
View File

@ -183,7 +183,7 @@ void PairTableRX::compute(int eflag, int vflag)
rsq_lookup.f = rsq;
itable = rsq_lookup.i & tb->nmask;
itable >>= tb->nshiftbits;
fraction = (double) (rsq_lookup.f - tb->rsq[itable]) * tb->drsq[itable];
fraction = ((double) rsq_lookup.f - tb->rsq[itable]) * tb->drsq[itable];
value = tb->f[itable] + fraction*tb->df[itable];
fpair = factor_lj * value;
}
@ -482,7 +482,7 @@ double PairTableRX::single(int i, int j, int itype, int jtype, double rsq,
rsq_lookup.f = rsq;
itable = rsq_lookup.i & tb->nmask;
itable >>= tb->nshiftbits;
fraction = (double) (rsq_lookup.f - tb->rsq[itable]) * tb->drsq[itable];
fraction = ((double) rsq_lookup.f - tb->rsq[itable]) * tb->drsq[itable];
value = tb->f[itable] + fraction*tb->df[itable];
fforce = factor_lj * value;
}

2
src/DRUDE/pair_lj_cut_thole_long.cpp
View File

@ -177,7 +177,7 @@ void PairLJCutTholeLong::compute(int eflag, int vflag)
rsq_lookup.f = rsq;
itable = rsq_lookup.i & ncoulmask;
itable >>= ncoulshiftbits;
fraction = (double) (rsq_lookup.f - rtable[itable]) * drtable[itable];
fraction = ((double) rsq_lookup.f - rtable[itable]) * drtable[itable];
table = ftable[itable] + fraction*dftable[itable];
forcecoul = qi*qj * table;
if (factor_coul < 1.0) {

4
src/EXTRA-PAIR/pair_lj_expand_coul_long.cpp
View File

@ -146,7 +146,7 @@ void PairLJExpandCoulLong::compute(int eflag, int vflag)
rsq_lookup.f = rsq;
itable = rsq_lookup.i & ncoulmask;
itable >>= ncoulshiftbits;
fraction = (double) (rsq_lookup.f - rtable[itable]) * drtable[itable];
fraction = ((double) rsq_lookup.f - rtable[itable]) * drtable[itable];
table = ftable[itable] + fraction*dftable[itable];
forcecoul = qtmp*q[j] * table;
if (factor_coul < 1.0) {
@ -483,7 +483,7 @@ void PairLJExpandCoulLong::compute_outer(int eflag, int vflag)
rsq_lookup.f = rsq;
itable = rsq_lookup.i & ncoulmask;
itable >>= ncoulshiftbits;
fraction = (double) (rsq_lookup.f - rtable[itable]) * drtable[itable];
fraction = ((double) rsq_lookup.f - rtable[itable]) * drtable[itable];
table = ftable[itable] + fraction*dftable[itable];
forcecoul = qtmp*q[j] * table;
if (factor_coul < 1.0) {

2
src/EXTRA-PAIR/pair_nm_cut_coul_long.cpp
View File

@ -141,7 +141,7 @@ void PairNMCutCoulLong::compute(int eflag, int vflag)
rsq_lookup.f = rsq;
itable = rsq_lookup.i & ncoulmask;
itable >>= ncoulshiftbits;
fraction = (double) (rsq_lookup.f - rtable[itable]) * drtable[itable];
fraction = ((double) rsq_lookup.f - rtable[itable]) * drtable[itable];
table = ftable[itable] + fraction*dftable[itable];
forcecoul = qtmp*q[j] * table;
if (factor_coul < 1.0) {

2
src/GPU/pair_born_coul_long_cs_gpu.cpp
View File

@ -276,7 +276,7 @@ void PairBornCoulLongCSGPU::cpu_compute(int start, int inum, int eflag, int /* v
rsq_lookup.f = rsq;
itable = rsq_lookup.i & ncoulmask;
itable >>= ncoulshiftbits;
fraction = (double) (rsq_lookup.f - rtable[itable]) * drtable[itable];
fraction = ((double) rsq_lookup.f - rtable[itable]) * drtable[itable];
table = ftable[itable] + fraction * dftable[itable];
forcecoul = qtmp * q[j] * table;
if (factor_coul < 1.0) {

2
src/GPU/pair_coul_long_cs_gpu.cpp
View File

@ -270,7 +270,7 @@ void PairCoulLongCSGPU::cpu_compute(int start, int inum, int eflag, int /* vflag
rsq_lookup.f = rsq;
itable = rsq_lookup.i & ncoulmask;
itable >>= ncoulshiftbits;
fraction = (double) (rsq_lookup.f - rtable[itable]) * drtable[itable];
fraction = ((double) rsq_lookup.f - rtable[itable]) * drtable[itable];
table = ftable[itable] + fraction * dftable[itable];
forcecoul = scale[itype][jtype] * qtmp * q[j] * table;
if (factor_coul < 1.0) {

2
src/GPU/pair_coul_long_gpu.cpp
View File

@ -237,7 +237,7 @@ void PairCoulLongGPU::cpu_compute(int start, int inum, int eflag, int /* vflag *
rsq_lookup.f = rsq;
itable = rsq_lookup.i & ncoulmask;
itable >>= ncoulshiftbits;
fraction = (double) (rsq_lookup.f - rtable[itable]) * drtable[itable];
fraction = ((double) rsq_lookup.f - rtable[itable]) * drtable[itable];
table = ftable[itable] + fraction * dftable[itable];
forcecoul = qtmp * q[j] * table;
if (factor_coul < 1.0) {

2
src/GPU/pair_lj_charmm_coul_long_gpu.cpp
View File

@ -257,7 +257,7 @@ void PairLJCharmmCoulLongGPU::cpu_compute(int start, int inum, int eflag, int /*
rsq_lookup.f = rsq;
itable = rsq_lookup.i & ncoulmask;
itable >>= ncoulshiftbits;
fraction = (double) (rsq_lookup.f - rtable[itable]) * drtable[itable];
fraction = ((double) rsq_lookup.f - rtable[itable]) * drtable[itable];
table = ftable[itable] + fraction * dftable[itable];
forcecoul = qtmp * q[j] * table;
if (factor_coul < 1.0) {

2
src/GPU/pair_lj_cut_coul_long_gpu.cpp
View File

@ -256,7 +256,7 @@ void PairLJCutCoulLongGPU::cpu_compute(int start, int inum, int eflag, int /* vf
rsq_lookup.f = rsq;
itable = rsq_lookup.i & ncoulmask;
itable >>= ncoulshiftbits;
fraction = (double) (rsq_lookup.f - rtable[itable]) * drtable[itable];
fraction = ((double) rsq_lookup.f - rtable[itable]) * drtable[itable];
table = ftable[itable] + fraction * dftable[itable];
forcecoul = qtmp * q[j] * table;
if (factor_coul < 1.0) {

2
src/GPU/pair_lj_cut_coul_msm_gpu.cpp
View File

@ -238,7 +238,7 @@ void PairLJCutCoulMSMGPU::cpu_compute(int start, int inum, int eflag, int /* vfl
rsq_lookup.f = rsq;
itable = rsq_lookup.i & ncoulmask;
itable >>= ncoulshiftbits;
fraction = (double) (rsq_lookup.f - rtable[itable]) * drtable[itable];
fraction = ((double) rsq_lookup.f - rtable[itable]) * drtable[itable];
table = ftable[itable] + fraction * dftable[itable];
forcecoul = qtmp * q[j] * table;
if (factor_coul < 1.0) {

2
src/GPU/pair_lj_expand_coul_long_gpu.cpp
View File

@ -258,7 +258,7 @@ void PairLJExpandCoulLongGPU::cpu_compute(int start, int inum, int eflag, int /*
rsq_lookup.f = rsq;
itable = rsq_lookup.i & ncoulmask;
itable >>= ncoulshiftbits;
fraction = (double) (rsq_lookup.f - rtable[itable]) * drtable[itable];
fraction = ((double) rsq_lookup.f - rtable[itable]) * drtable[itable];
table = ftable[itable] + fraction * dftable[itable];
forcecoul = qtmp * q[j] * table;
if (factor_coul < 1.0) {

2
src/GPU/pair_lj_spica_coul_long_gpu.cpp
View File

@ -261,7 +261,7 @@ void PairLJSPICACoulLongGPU::cpu_compute(int start, int inum, int *ilist, int *n
rsq_lookup.f = rsq;
int itable = rsq_lookup.i & ncoulmask;
itable >>= ncoulshiftbits;
const double fraction = (double) (rsq_lookup.f - rtable[itable]) * drtable[itable];
const double fraction = ((double) rsq_lookup.f - rtable[itable]) * drtable[itable];
const double table = ftable[itable] + fraction * dftable[itable];
forcecoul = qtmp * q[j] * table;
if (EFLAG) {

2
src/GPU/pair_table_gpu.cpp
View File

@ -294,7 +294,7 @@ void PairTableGPU::cpu_compute(int start, int inum, int eflag, int /* vflag */,
rsq_lookup.f = rsq;
itable = rsq_lookup.i & tb->nmask;
itable >>= tb->nshiftbits;
fraction = (double) (rsq_lookup.f - tb->rsq[itable]) * tb->drsq[itable];
fraction = ((double) rsq_lookup.f - tb->rsq[itable]) * tb->drsq[itable];
value = tb->f[itable] + fraction * tb->df[itable];
fpair = factor_lj * value;
}

4
src/KSPACE/pair_born_coul_long.cpp
View File

@ -143,7 +143,7 @@ void PairBornCoulLong::compute(int eflag, int vflag)
rsq_lookup.f = rsq;
itable = rsq_lookup.i & ncoulmask;
itable >>= ncoulshiftbits;
fraction = (double) (rsq_lookup.f - rtable[itable]) * drtable[itable];
fraction = ((double) rsq_lookup.f - rtable[itable]) * drtable[itable];
table = ftable[itable] + fraction*dftable[itable];
forcecoul = qtmp*q[j] * table;
if (factor_coul < 1.0) {
@ -532,7 +532,7 @@ double PairBornCoulLong::single(int i, int j, int itype, int jtype,
rsq_lookup.f = rsq;
itable = rsq_lookup.i & ncoulmask;
itable >>= ncoulshiftbits;
fraction = (double) (rsq_lookup.f - rtable[itable]) * drtable[itable];
fraction = ((double) rsq_lookup.f - rtable[itable]) * drtable[itable];
table = ftable[itable] + fraction*dftable[itable];
forcecoul = atom->q[i]*atom->q[j] * table;
if (factor_coul < 1.0) {

4
src/KSPACE/pair_buck_coul_long.cpp
View File

@ -146,7 +146,7 @@ void PairBuckCoulLong::compute(int eflag, int vflag)
rsq_lookup.f = rsq;
itable = rsq_lookup.i & ncoulmask;
itable >>= ncoulshiftbits;
fraction = (double) (rsq_lookup.f - rtable[itable]) * drtable[itable];
fraction = ((double) rsq_lookup.f - rtable[itable]) * drtable[itable];
table = ftable[itable] + fraction*dftable[itable];
forcecoul = qtmp*q[j] * table;
if (factor_coul < 1.0) {
@ -513,7 +513,7 @@ double PairBuckCoulLong::single(int i, int j, int itype, int jtype,
rsq_lookup.f = rsq;
itable = rsq_lookup.i & ncoulmask;
itable >>= ncoulshiftbits;
fraction = (double) (rsq_lookup.f - rtable[itable]) * drtable[itable];
fraction = ((double) rsq_lookup.f - rtable[itable]) * drtable[itable];
table = ftable[itable] + fraction*dftable[itable];
forcecoul = atom->q[i]*atom->q[j] * table;
if (factor_coul < 1.0) {

4
src/KSPACE/pair_coul_long.cpp
View File

@ -126,7 +126,7 @@ void PairCoulLong::compute(int eflag, int vflag)
rsq_lookup.f = rsq;
itable = rsq_lookup.i & ncoulmask;
itable >>= ncoulshiftbits;
fraction = (double) (rsq_lookup.f - rtable[itable]) * drtable[itable];
fraction = ((double) rsq_lookup.f - rtable[itable]) * drtable[itable];
table = ftable[itable] + fraction * dftable[itable];
forcecoul = scale[itype][jtype] * qtmp * q[j] * table;
if (factor_coul < 1.0) {
@ -346,7 +346,7 @@ double PairCoulLong::single(int i, int j, int /*itype*/, int /*jtype*/, double r
rsq_lookup.f = rsq;
itable = rsq_lookup.i & ncoulmask;
itable >>= ncoulshiftbits;
fraction = (double) (rsq_lookup.f - rtable[itable]) * drtable[itable];
fraction = ((double) rsq_lookup.f - rtable[itable]) * drtable[itable];
table = ftable[itable] + fraction * dftable[itable];
forcecoul = atom->q[i] * atom->q[j] * table;
if (factor_coul < 1.0) {

4
src/KSPACE/pair_coul_msm.cpp
View File

@ -113,7 +113,7 @@ void PairCoulMSM::compute(int eflag, int vflag)
rsq_lookup.f = rsq;
itable = rsq_lookup.i & ncoulmask;
itable >>= ncoulshiftbits;
fraction = (double) (rsq_lookup.f - rtable[itable]) * drtable[itable];
fraction = ((double) rsq_lookup.f - rtable[itable]) * drtable[itable];
table = ftable[itable] + fraction*dftable[itable];
forcecoul = scale[itype][jtype] * qtmp*q[j] * table;
if (factor_coul < 1.0) {
@ -184,7 +184,7 @@ double PairCoulMSM::single(int i, int j, int /*itype*/, int /*jtype*/,
rsq_lookup.f = rsq;
itable = rsq_lookup.i & ncoulmask;
itable >>= ncoulshiftbits;
fraction = (double) (rsq_lookup.f - rtable[itable]) * drtable[itable];
fraction = ((double) rsq_lookup.f - rtable[itable]) * drtable[itable];
table = ftable[itable] + fraction*dftable[itable];
forcecoul = atom->q[i]*atom->q[j] * table;
if (factor_coul < 1.0) {

6
src/KSPACE/pair_lj_charmm_coul_long.cpp
View File

@ -148,7 +148,7 @@ void PairLJCharmmCoulLong::compute(int eflag, int vflag)
rsq_lookup.f = rsq;
itable = rsq_lookup.i & ncoulmask;
itable >>= ncoulshiftbits;
fraction = (double) (rsq_lookup.f - rtable[itable]) * drtable[itable];
fraction = ((double) rsq_lookup.f - rtable[itable]) * drtable[itable];
table = ftable[itable] + fraction*dftable[itable];
forcecoul = qtmp*q[j] * table;
if (factor_coul < 1.0) {
@ -468,7 +468,7 @@ void PairLJCharmmCoulLong::compute_outer(int eflag, int vflag)
rsq_lookup.f = rsq;
itable = rsq_lookup.i & ncoulmask;
itable >>= ncoulshiftbits;
fraction = (double) (rsq_lookup.f - rtable[itable]) * drtable[itable];
fraction = ((double) rsq_lookup.f - rtable[itable]) * drtable[itable];
table = ftable[itable] + fraction*dftable[itable];
forcecoul = qtmp*q[j] * table;
if (factor_coul < 1.0) {
@ -919,7 +919,7 @@ double PairLJCharmmCoulLong::single(int i, int j, int itype, int jtype,
rsq_lookup.f = rsq;
itable = rsq_lookup.i & ncoulmask;
itable >>= ncoulshiftbits;
fraction = (double) (rsq_lookup.f - rtable[itable]) * drtable[itable];
fraction = ((double) rsq_lookup.f - rtable[itable]) * drtable[itable];
table = ftable[itable] + fraction*dftable[itable];
forcecoul = atom->q[i]*atom->q[j] * table;
if (factor_coul < 1.0) {

6
src/KSPACE/pair_lj_charmm_coul_msm.cpp
View File

@ -136,7 +136,7 @@ void PairLJCharmmCoulMSM::compute(int eflag, int vflag)
rsq_lookup.f = rsq;
itable = rsq_lookup.i & ncoulmask;
itable >>= ncoulshiftbits;
fraction = (double) (rsq_lookup.f - rtable[itable]) * drtable[itable];
fraction = ((double) rsq_lookup.f - rtable[itable]) * drtable[itable];
table = ftable[itable] + fraction*dftable[itable];
forcecoul = qtmp*q[j] * table;
if (factor_coul < 1.0) {
@ -333,7 +333,7 @@ void PairLJCharmmCoulMSM::compute_outer(int eflag, int vflag)
rsq_lookup.f = rsq;
itable = rsq_lookup.i & ncoulmask;
itable >>= ncoulshiftbits;
fraction = (double) (rsq_lookup.f - rtable[itable]) * drtable[itable];
fraction = ((double) rsq_lookup.f - rtable[itable]) * drtable[itable];
table = ftable[itable] + fraction*dftable[itable];
forcecoul = qtmp*q[j] * table;
if (factor_coul < 1.0) {
@ -475,7 +475,7 @@ double PairLJCharmmCoulMSM::single(int i, int j, int itype, int jtype,
rsq_lookup.f = rsq;
itable = rsq_lookup.i & ncoulmask;
itable >>= ncoulshiftbits;
fraction = (double) (rsq_lookup.f - rtable[itable]) * drtable[itable];
fraction = ((double) rsq_lookup.f - rtable[itable]) * drtable[itable];
table = ftable[itable] + fraction*dftable[itable];
forcecoul = atom->q[i]*atom->q[j] * table;
if (factor_coul < 1.0) {

6
src/KSPACE/pair_lj_charmmfsw_coul_long.cpp
View File

@ -172,7 +172,7 @@ void PairLJCharmmfswCoulLong::compute(int eflag, int vflag)
rsq_lookup.f = rsq;
itable = rsq_lookup.i & ncoulmask;
itable >>= ncoulshiftbits;
fraction = (double) (rsq_lookup.f - rtable[itable]) * drtable[itable];
fraction = ((double) rsq_lookup.f - rtable[itable]) * drtable[itable];
table = ftable[itable] + fraction*dftable[itable];
forcecoul = qtmp*q[j] * table;
if (factor_coul < 1.0) {
@ -523,7 +523,7 @@ void PairLJCharmmfswCoulLong::compute_outer(int eflag, int vflag)
rsq_lookup.f = rsq;
itable = rsq_lookup.i & ncoulmask;
itable >>= ncoulshiftbits;
fraction = (double) (rsq_lookup.f - rtable[itable]) * drtable[itable];
fraction = ((double) rsq_lookup.f - rtable[itable]) * drtable[itable];
table = ftable[itable] + fraction*dftable[itable];
forcecoul = qtmp*q[j] * table;
if (factor_coul < 1.0) {
@ -970,7 +970,7 @@ double PairLJCharmmfswCoulLong::single(int i, int j, int itype, int jtype,
rsq_lookup.f = rsq;
itable = rsq_lookup.i & ncoulmask;
itable >>= ncoulshiftbits;
fraction = (double) (rsq_lookup.f - rtable[itable]) * drtable[itable];
fraction = ((double) rsq_lookup.f - rtable[itable]) * drtable[itable];
table = ftable[itable] + fraction*dftable[itable];
forcecoul = atom->q[i]*atom->q[j] * table;
if (factor_coul < 1.0) {

4
src/KSPACE/pair_lj_cut_coul_long.cpp
View File

@ -145,7 +145,7 @@ void PairLJCutCoulLong::compute(int eflag, int vflag)
rsq_lookup.f = rsq;
itable = rsq_lookup.i & ncoulmask;
itable >>= ncoulshiftbits;
fraction = (double) (rsq_lookup.f - rtable[itable]) * drtable[itable];
fraction = ((double) rsq_lookup.f - rtable[itable]) * drtable[itable];
table = ftable[itable] + fraction*dftable[itable];
forcecoul = qtmp*q[j] * table;
if (factor_coul < 1.0) {
@ -470,7 +470,7 @@ void PairLJCutCoulLong::compute_outer(int eflag, int vflag)
rsq_lookup.f = rsq;
itable = rsq_lookup.i & ncoulmask;
itable >>= ncoulshiftbits;
fraction = (double) (rsq_lookup.f - rtable[itable]) * drtable[itable];
fraction = ((double) rsq_lookup.f - rtable[itable]) * drtable[itable];
table = ftable[itable] + fraction*dftable[itable];
forcecoul = qtmp*q[j] * table;
if (factor_coul < 1.0) {

4
src/KSPACE/pair_lj_cut_coul_msm.cpp
View File

@ -135,7 +135,7 @@ void PairLJCutCoulMSM::compute(int eflag, int vflag)
rsq_lookup.f = rsq;
itable = rsq_lookup.i & ncoulmask;
itable >>= ncoulshiftbits;
fraction = (double) (rsq_lookup.f - rtable[itable]) * drtable[itable];
fraction = ((double) rsq_lookup.f - rtable[itable]) * drtable[itable];
table = ftable[itable] + fraction*dftable[itable];
forcecoul = qtmp*q[j] * table;
if (factor_coul < 1.0) {
@ -318,7 +318,7 @@ void PairLJCutCoulMSM::compute_outer(int eflag, int vflag)
rsq_lookup.f = rsq;
itable = rsq_lookup.i & ncoulmask;
itable >>= ncoulshiftbits;
fraction = (double) (rsq_lookup.f - rtable[itable]) * drtable[itable];
fraction = ((double) rsq_lookup.f - rtable[itable]) * drtable[itable];
table = ftable[itable] + fraction*dftable[itable];
forcecoul = qtmp*q[j] * table;
if (factor_coul < 1.0) {

2
src/KSPACE/pair_lj_cut_tip4p_long.cpp
View File

@ -263,7 +263,7 @@ void PairLJCutTIP4PLong::compute(int eflag, int vflag)
rsq_lookup.f = rsq;
itable = rsq_lookup.i & ncoulmask;
itable >>= ncoulshiftbits;
fraction = (double) (rsq_lookup.f - rtable[itable]) * drtable[itable];
fraction = ((double) rsq_lookup.f - rtable[itable]) * drtable[itable];
table = ftable[itable] + fraction*dftable[itable];
forcecoul = qtmp*q[j] * table;
if (factor_coul < 1.0) {

2
src/KSPACE/pair_lj_long_tip4p_long.cpp
View File

@ -297,7 +297,7 @@ void PairLJLongTIP4PLong::compute(int eflag, int vflag)
rsq_lookup.f = rsq;
itable = rsq_lookup.i & ncoulmask;
itable >>= ncoulshiftbits;
fraction = (double) (rsq_lookup.f - rtable[itable]) * drtable[itable];
fraction = ((double) rsq_lookup.f - rtable[itable]) * drtable[itable];
table = ftable[itable] + fraction*dftable[itable];
forcecoul = qtmp*q[j] * table;
if (factor_coul < 1.0) {

2
src/KSPACE/pair_tip4p_long.cpp
View File

@ -230,7 +230,7 @@ void PairTIP4PLong::compute(int eflag, int vflag)
rsq_lookup.f = rsq;
itable = rsq_lookup.i & ncoulmask;
itable >>= ncoulshiftbits;
fraction = (double) (rsq_lookup.f - rtable[itable]) * drtable[itable];
fraction = ((double) rsq_lookup.f - rtable[itable]) * drtable[itable];
table = ftable[itable] + fraction*dftable[itable];
forcecoul = qtmp*q[j] * table;
if (factor_coul < 1.0) {

2
src/OPENMP/pair_buck_coul_long_omp.cpp
View File

@ -149,7 +149,7 @@ void PairBuckCoulLongOMP::eval(int iifrom, int iito, ThrData * const thr)
rsq_lookup.f = rsq;
itable = rsq_lookup.i & ncoulmask;
itable >>= ncoulshiftbits;
fraction = (double) (rsq_lookup.f - rtable[itable]) * drtable[itable];
fraction = ((double) rsq_lookup.f - rtable[itable]) * drtable[itable];
table = ftable[itable] + fraction*dftable[itable];
forcecoul = qtmp*q[j] * table;
if (factor_coul < 1.0) {

2
src/OPENMP/pair_coul_long_omp.cpp
View File

@ -146,7 +146,7 @@ void PairCoulLongOMP::eval(int iifrom, int iito, ThrData * const thr)
rsq_lookup.f = rsq;
itable = rsq_lookup.i & ncoulmask;
itable >>= ncoulshiftbits;
fraction = (double) (rsq_lookup.f - rtable[itable]) * drtable[itable];
fraction = ((double) rsq_lookup.f - rtable[itable]) * drtable[itable];
table = ftable[itable] + fraction*dftable[itable];
forcecoul = scale[itype][jtype] * qtmp*q[j] * table;
if (factor_coul < 1.0) {

2
src/OPENMP/pair_coul_msm_omp.cpp
View File

@ -147,7 +147,7 @@ void PairCoulMSMOMP::eval(int iifrom, int iito, ThrData * const thr)
rsq_lookup.f = rsq;
itable = rsq_lookup.i & ncoulmask;
itable >>= ncoulshiftbits;
fraction = (double) (rsq_lookup.f - rtable[itable]) * drtable[itable];
fraction = ((double) rsq_lookup.f - rtable[itable]) * drtable[itable];
table = ftable[itable] + fraction*dftable[itable];
forcecoul = scale[itype][jtype] * qtmp*q[j] * table;
if (factor_coul < 1.0) {

2
src/OPENMP/pair_lj_charmm_coul_long_omp.cpp
View File

@ -158,7 +158,7 @@ void PairLJCharmmCoulLongOMP::eval(int iifrom, int iito, ThrData * const thr)
union_int_float_t rsq_lookup;
rsq_lookup.f = rsq;
const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits;
const double fraction = (double) (rsq_lookup.f - rtable[itable]) * drtable[itable];
const double fraction = ((double) rsq_lookup.f - rtable[itable]) * drtable[itable];
const double table = ftable[itable] + fraction*dftable[itable];
forcecoul = qtmp*q[j] * table;
if (EFLAG) ecoul = qtmp*q[j] * (etable[itable] + fraction*detable[itable]);

2
src/OPENMP/pair_lj_charmm_coul_msm_omp.cpp
View File

@ -152,7 +152,7 @@ void PairLJCharmmCoulMSMOMP::eval(int iifrom, int iito, ThrData * const thr)
union_int_float_t rsq_lookup;
rsq_lookup.f = rsq;
const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits;
const double fraction = (double) (rsq_lookup.f - rtable[itable]) * drtable[itable];
const double fraction = ((double) rsq_lookup.f - rtable[itable]) * drtable[itable];
const double table = ftable[itable] + fraction*dftable[itable];
forcecoul = qtmp*q[j] * table;
if (EFLAG) ecoul = qtmp*q[j] * (etable[itable] + fraction*detable[itable]);

2
src/OPENMP/pair_lj_class2_coul_long_omp.cpp
View File

@ -149,7 +149,7 @@ void PairLJClass2CoulLongOMP::eval(int iifrom, int iito, ThrData * const thr)
rsq_lookup.f = rsq;
itable = rsq_lookup.i & ncoulmask;
itable >>= ncoulshiftbits;
fraction = (double) (rsq_lookup.f - rtable[itable]) * drtable[itable];
fraction = ((double) rsq_lookup.f - rtable[itable]) * drtable[itable];
table = ftable[itable] + fraction*dftable[itable];
forcecoul = qtmp*q[j] * table;
if (factor_coul < 1.0) {

2
src/OPENMP/pair_lj_cut_coul_long_dielectric_omp.cpp
View File

@ -184,7 +184,7 @@ void PairLJCutCoulLongDielectricOMP::eval(int iifrom, int iito, ThrData *const t
rsq_lookup.f = rsq;
itable = rsq_lookup.i & ncoulmask;
itable >>= ncoulshiftbits;
fraction = (double) (rsq_lookup.f - rtable[itable]) * drtable[itable];
fraction = ((double) rsq_lookup.f - rtable[itable]) * drtable[itable];
table = ftable[itable] + fraction * dftable[itable];
forcecoul = qtmp * q[j] * table;
efield_i = q[j] * table;

2
src/OPENMP/pair_lj_cut_coul_long_omp.cpp
View File

@ -150,7 +150,7 @@ void PairLJCutCoulLongOMP::eval(int iifrom, int iito, ThrData * const thr)
rsq_lookup.f = rsq;
itable = rsq_lookup.i & ncoulmask;
itable >>= ncoulshiftbits;
fraction = (double) (rsq_lookup.f - rtable[itable]) * drtable[itable];
fraction = ((double) rsq_lookup.f - rtable[itable]) * drtable[itable];
table = ftable[itable] + fraction*dftable[itable];
forcecoul = qtmp*q[j] * table;
if (factor_coul < 1.0) {

2
src/OPENMP/pair_lj_cut_coul_msm_omp.cpp
View File

@ -151,7 +151,7 @@ void PairLJCutCoulMSMOMP::eval(int iifrom, int iito, ThrData * const thr)
rsq_lookup.f = rsq;
itable = rsq_lookup.i & ncoulmask;
itable >>= ncoulshiftbits;
fraction = (double) (rsq_lookup.f - rtable[itable]) * drtable[itable];
fraction = ((double) rsq_lookup.f - rtable[itable]) * drtable[itable];
table = ftable[itable] + fraction*dftable[itable];
forcecoul = qtmp*q[j] * table;
if (factor_coul < 1.0) {

2
src/OPENMP/pair_lj_cut_thole_long_omp.cpp
View File

@ -192,7 +192,7 @@ void PairLJCutTholeLongOMP::eval(int iifrom, int iito, ThrData * const thr)
rsq_lookup.f = rsq;
itable = rsq_lookup.i & ncoulmask;
itable >>= ncoulshiftbits;
fraction = (double) (rsq_lookup.f - rtable[itable]) * drtable[itable];
fraction = ((double) rsq_lookup.f - rtable[itable]) * drtable[itable];
table = ftable[itable] + fraction*dftable[itable];
forcecoul = qi*qj * table;
if (factor_coul < 1.0) {

2
src/OPENMP/pair_lj_cut_tip4p_long_omp.cpp
View File

@ -316,7 +316,7 @@ void PairLJCutTIP4PLongOMP::eval(int iifrom, int iito, ThrData * const thr)
rsq_lookup.f = rsq;
itable = rsq_lookup.i & ncoulmask;
itable >>= ncoulshiftbits;
fraction = (double) (rsq_lookup.f - rtable[itable]) * drtable[itable];
fraction = ((double) rsq_lookup.f - rtable[itable]) * drtable[itable];
table = ftable[itable] + fraction*dftable[itable];
forcecoul = qtmp*q[j] * table;
if (factor_coul < 1.0) {

2
src/OPENMP/pair_lj_long_tip4p_long_omp.cpp
View File

@ -923,7 +923,7 @@ void PairLJLongTIP4PLongOMP::eval(int iifrom, int iito, ThrData * const thr)
rsq_lookup.f = rsq;
itable = rsq_lookup.i & ncoulmask;
itable >>= ncoulshiftbits;
fraction = (double) (rsq_lookup.f - rtable[itable]) * drtable[itable];
fraction = ((double) rsq_lookup.f - rtable[itable]) * drtable[itable];
table = ftable[itable] + fraction*dftable[itable];
forcecoul = qtmp*q[j] * table;
if (factor_coul < 1.0) {

2
src/OPENMP/pair_lj_spica_coul_long_omp.cpp
View File

@ -154,7 +154,7 @@ void PairLJSPICACoulLongOMP::eval_thr(int iifrom, int iito, ThrData * const thr)
union_int_float_t rsq_lookup;
rsq_lookup.f = rsq;
const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits;
const double fraction = (double) (rsq_lookup.f - rtable[itable]) * drtable[itable];
const double fraction = ((double) rsq_lookup.f - rtable[itable]) * drtable[itable];
const double table = ftable[itable] + fraction*dftable[itable];
forcecoul = qtmp*q[j] * table;
if (EFLAG) ecoul = qtmp*q[j] * (etable[itable] + fraction*detable[itable]);

2
src/OPENMP/pair_lj_spica_coul_msm_omp.cpp
View File

@ -153,7 +153,7 @@ void PairLJSPICACoulMSMOMP::eval_msm_thr(int iifrom, int iito, ThrData * const t
union_int_float_t rsq_lookup;
rsq_lookup.f = rsq;
const int itable = (rsq_lookup.i & ncoulmask) >> ncoulshiftbits;
const double fraction = (double) (rsq_lookup.f - rtable[itable]) * drtable[itable];
const double fraction = ((double) rsq_lookup.f - rtable[itable]) * drtable[itable];
const double table = ftable[itable] + fraction*dftable[itable];
forcecoul = qtmp*q[j] * table;
if (EFLAG) ecoul = qtmp*q[j] * (etable[itable] + fraction*detable[itable]);

2
src/OPENMP/pair_nm_cut_coul_long_omp.cpp
View File

@ -164,7 +164,7 @@ void PairNMCutCoulLongOMP::eval(int iifrom, int iito, ThrData * const thr)
rsq_lookup.f = rsq;
itable = rsq_lookup.i & ncoulmask;
itable >>= ncoulshiftbits;
fraction = (double) (rsq_lookup.f - rtable[itable]) * drtable[itable];
fraction = ((double) rsq_lookup.f - rtable[itable]) * drtable[itable];
table = ftable[itable] + fraction*dftable[itable];
forcecoul = qtmp*q[j] * table;
if (EFLAG)

2
src/OPENMP/pair_table_omp.cpp
View File

@ -164,7 +164,7 @@ void PairTableOMP::eval(int iifrom, int iito, ThrData * const thr)
rsq_lookup.f = rsq;
itable = rsq_lookup.i & tb->nmask;
itable >>= tb->nshiftbits;
fraction = (double) (rsq_lookup.f - tb->rsq[itable]) * tb->drsq[itable];
fraction = ((double) rsq_lookup.f - tb->rsq[itable]) * tb->drsq[itable];
value = tb->f[itable] + fraction*tb->df[itable];
fpair = factor_lj * value;
}

2
src/OPENMP/pair_tip4p_long_omp.cpp
View File

@ -289,7 +289,7 @@ void PairTIP4PLongOMP::eval(int iifrom, int iito, ThrData * const thr)
rsq_lookup.f = rsq;
itable = rsq_lookup.i & ncoulmask;
itable >>= ncoulshiftbits;
fraction = (double) (rsq_lookup.f - rtable[itable]) * drtable[itable];
fraction = ((double) rsq_lookup.f - rtable[itable]) * drtable[itable];
table = ftable[itable] + fraction*dftable[itable];
forcecoul = qtmp*q[j] * table;
if (factor_coul < 1.0) {

4
src/OPT/pair_lj_charmm_coul_long_opt.cpp
View File

@ -161,7 +161,7 @@ void PairLJCharmmCoulLongOpt::eval()
rsq_lookup.f = rsq;
itable = rsq_lookup.i & ncoulmask;
itable >>= ncoulshiftbits;
fraction = (double) (rsq_lookup.f - rtable[itable]) * drtable[itable];
fraction = ((double) rsq_lookup.f - rtable[itable]) * drtable[itable];
table = ftable[itable] + fraction*dftable[itable];
forcecoul = tmp_coef3 * table;
}
@ -251,7 +251,7 @@ void PairLJCharmmCoulLongOpt::eval()
rsq_lookup.f = rsq;
itable = rsq_lookup.i & ncoulmask;
itable >>= ncoulshiftbits;
fraction = (double) (rsq_lookup.f - rtable[itable]) * drtable[itable];
fraction = ((double) rsq_lookup.f - rtable[itable]) * drtable[itable];
table = ftable[itable] + fraction*dftable[itable];
forcecoul = tmp_coef3 * table;
if (factor_coul < 1.0) {

2
src/OPT/pair_lj_cut_coul_long_opt.cpp
View File

@ -139,7 +139,7 @@ void PairLJCutCoulLongOpt::eval()
rsq_lookup.f = rsq;
itable = rsq_lookup.i & ncoulmask;
itable >>= ncoulshiftbits;
fraction = (double) (rsq_lookup.f - rtable[itable]) * drtable[itable];
fraction = ((double) rsq_lookup.f - rtable[itable]) * drtable[itable];
table = ftable[itable] + fraction*dftable[itable];
forcecoul = qtmp*q[j] * table;
if (factor_coul < 1.0) {

2
src/OPT/pair_lj_cut_tip4p_long_opt.cpp
View File

@ -281,7 +281,7 @@ void PairLJCutTIP4PLongOpt::eval()
rsq_lookup.f = rsq;
itable = rsq_lookup.i & ncoulmask;
itable >>= ncoulshiftbits;
fraction = (double) (rsq_lookup.f - rtable[itable]) * drtable[itable];
fraction = ((double) rsq_lookup.f - rtable[itable]) * drtable[itable];
table = ftable[itable] + fraction*dftable[itable];
forcecoul = qtmp*q[j] * table;
if (factor_coul < 1.0) {

2
src/YAFF/pair_lj_switch3_coulgauss_long.cpp
View File

@ -141,7 +141,7 @@ void PairLJSwitch3CoulGaussLong::compute(int eflag, int vflag)
rsq_lookup.f = rsq;
itable = rsq_lookup.i & ncoulmask;
itable >>= ncoulshiftbits;
fraction = (double) (rsq_lookup.f - rtable[itable]) * drtable[itable];
fraction = ((double) rsq_lookup.f - rtable[itable]) * drtable[itable];
table = ftable[itable] + fraction*dftable[itable];
forcecoul = qtmp*q[j] * table;
if (factor_coul < 1.0) {

2
src/YAFF/pair_mm3_switch3_coulgauss_long.cpp
View File

@ -141,7 +141,7 @@ void PairMM3Switch3CoulGaussLong::compute(int eflag, int vflag)
rsq_lookup.f = rsq;
itable = rsq_lookup.i & ncoulmask;
itable >>= ncoulshiftbits;
fraction = (double) (rsq_lookup.f - rtable[itable]) * drtable[itable];
fraction = ((double) rsq_lookup.f - rtable[itable]) * drtable[itable];
table = ftable[itable] + fraction*dftable[itable];
forcecoul = qtmp*q[j] * table;
if (factor_coul < 1.0) {

4
src/pair_table.cpp
View File

@ -145,7 +145,7 @@ void PairTable::compute(int eflag, int vflag)
rsq_lookup.f = rsq;
itable = rsq_lookup.i & tb->nmask;
itable >>= tb->nshiftbits;
fraction = (double) (rsq_lookup.f - tb->rsq[itable]) * tb->drsq[itable];
fraction = ((double) rsq_lookup.f - tb->rsq[itable]) * tb->drsq[itable];
value = tb->f[itable] + fraction * tb->df[itable];
fpair = factor_lj * value;
}
@ -1013,7 +1013,7 @@ double PairTable::single(int /*i*/, int /*j*/, int itype, int jtype, double rsq,
rsq_lookup.f = rsq;
itable = rsq_lookup.i & tb->nmask;
itable >>= tb->nshiftbits;
fraction = (double) (rsq_lookup.f - tb->rsq[itable]) * tb->drsq[itable];
fraction = ((double) rsq_lookup.f - tb->rsq[itable]) * tb->drsq[itable];
value = tb->f[itable] + fraction * tb->df[itable];
fforce = factor_lj * value;
}