diff --git a/src/ASPHERE/pair_resquared.cpp b/src/ASPHERE/pair_resquared.cpp index 9322425a88..2044b83325 100644 --- a/src/ASPHERE/pair_resquared.cpp +++ b/src/ASPHERE/pair_resquared.cpp @@ -778,7 +778,7 @@ double PairRESquared::resquared_analytic(const int i, const int j, const RE2Vars // torque on j - if (!(force->newton_pair || j < atom->nlocal)) return Ua + Ur; + if (!force->newton_pair && j >= atom->nlocal) return Ua + Ur; MathExtra::vecmat(fourw, wj.aTe, fwae); diff --git a/src/DIFFRACTION/compute_xrd.cpp b/src/DIFFRACTION/compute_xrd.cpp index 48152a7f68..010e5bcb7d 100644 --- a/src/DIFFRACTION/compute_xrd.cpp +++ b/src/DIFFRACTION/compute_xrd.cpp @@ -125,7 +125,7 @@ ComputeXRD::ComputeXRD(LAMMPS *lmp, int narg, char **arg) : if (iarg+2 > narg) error->all(FLERR,"Illegal Compute XRD Command"); LP = utils::numeric(FLERR,arg[iarg+1],false,lmp); - if (!(LP == 1 || LP == 0)) + if (LP != 1 && LP != 0) error->all(FLERR,"Compute XRD: LP must have value of 0 or 1"); iarg += 2; diff --git a/src/ELECTRODE/electrode_matrix.cpp b/src/ELECTRODE/electrode_matrix.cpp index 5faac5a252..7be9119c62 100644 --- a/src/ELECTRODE/electrode_matrix.cpp +++ b/src/ELECTRODE/electrode_matrix.cpp @@ -158,7 +158,7 @@ void ElectrodeMatrix::pair_contribution(double **array) aij *= ElectrodeMath::safe_erfc(g_ewald * r); aij -= ElectrodeMath::safe_erfc(etaij * r) * rinv; // newton on or off? - if (!(newton_pair || j < nlocal)) aij *= 0.5; + if (!newton_pair && j >= nlocal) aij *= 0.5; bigint jpos = tag_to_iele[tag[j]]; array[ipos][jpos] += aij; array[jpos][ipos] += aij; diff --git a/src/KSPACE/remap.cpp b/src/KSPACE/remap.cpp index 2b2883e560..57bde0beca 100644 --- a/src/KSPACE/remap.cpp +++ b/src/KSPACE/remap.cpp @@ -637,7 +637,7 @@ void remap_3d_destroy_plan(struct remap_plan_3d *plan) { // free MPI communicator - if (!((plan->usecollective) && (plan->commringlen == 0))) + if (!(plan->usecollective) || (plan->commringlen != 0)) MPI_Comm_free(&plan->comm); if (plan->usecollective) { diff --git a/src/MANYBODY/pair_airebo.cpp b/src/MANYBODY/pair_airebo.cpp index 6f3706380e..129b9d2218 100644 --- a/src/MANYBODY/pair_airebo.cpp +++ b/src/MANYBODY/pair_airebo.cpp @@ -1775,7 +1775,7 @@ double PairAIREBO::bondorder(int i, int j, double rij[3], double rijmag, double atoml = REBO_neighs_j[l]; atom4 = atoml; ltype = map[type[atoml]]; - if (!(atoml == atomi || atoml == atomk)) { + if (atoml != atomi && atoml != atomk) { r34[0] = x[atom3][0]-x[atom4][0]; r34[1] = x[atom3][1]-x[atom4][1]; r34[2] = x[atom3][2]-x[atom4][2]; @@ -2284,7 +2284,7 @@ double PairAIREBO::bondorderLJ(int i, int j, double /* rij_mod */[3], double rij atoml = REBO_neighs_j[l]; atom4 = atoml; ltype = map[type[atoml]]; - if (!(atoml == atomi || atoml == atomk)) { + if (atoml != atomi && atoml != atomk) { r34[0] = x[atom3][0]-x[atom4][0]; r34[1] = x[atom3][1]-x[atom4][1]; r34[2] = x[atom3][2]-x[atom4][2]; @@ -2732,7 +2732,7 @@ double PairAIREBO::bondorderLJ(int i, int j, double /* rij_mod */[3], double rij atoml = REBO_neighs_j[l]; atom4 = atoml; ltype = map[type[atoml]]; - if (!(atoml == atomi || atoml == atomk)) { + if (atoml != atomi && atoml != atomk) { r34[0] = x[atom3][0]-x[atom4][0]; r34[1] = x[atom3][1]-x[atom4][1]; r34[2] = x[atom3][2]-x[atom4][2]; diff --git a/src/MESONT/pair_mesocnt.cpp b/src/MESONT/pair_mesocnt.cpp index 464d4ba8bc..521c8c5f60 100644 --- a/src/MESONT/pair_mesocnt.cpp +++ b/src/MESONT/pair_mesocnt.cpp @@ -481,7 +481,7 @@ void PairMesoCNT::compute(int eflag, int vflag) geometry(r1, r2, p1, p2, nullptr, p, m, param, basis); if (param[0] > cutoff) continue; - if (!(param[2] < 0 && param[3] > 0)) { + if (param[2] >= 0 || param[3] <= 0) { double salpha = sin(param[1]); double sxi1 = salpha * param[2]; double sxi2 = salpha * param[3]; @@ -503,7 +503,7 @@ void PairMesoCNT::compute(int eflag, int vflag) geometry(r1, r2, p2, p1, qe, p, m, param, basis); if (param[0] > cutoff) continue; - if (!(param[2] < 0 && param[3] > 0)) { + if (param[2] >= 0 || param[3] <= 0) { double hsq = param[0] * param[0]; double calpha = cos(param[1]); double etamin = calpha * param[2]; diff --git a/src/MESONT/pair_mesocnt_viscous.cpp b/src/MESONT/pair_mesocnt_viscous.cpp index 10ce8b8344..be3715be25 100644 --- a/src/MESONT/pair_mesocnt_viscous.cpp +++ b/src/MESONT/pair_mesocnt_viscous.cpp @@ -485,7 +485,7 @@ void PairMesoCNTViscous::compute(int eflag, int vflag) geometry(r1, r2, p1, p2, nullptr, p, m, param, basis); if (param[0] > cutoff) continue; - if (!(param[2] < 0 && param[3] > 0)) { + if (param[2] >= 0 || param[3] <= 0) { double salpha = sin(param[1]); double sxi1 = salpha * param[2]; double sxi2 = salpha * param[3]; @@ -508,7 +508,7 @@ void PairMesoCNTViscous::compute(int eflag, int vflag) geometry(r1, r2, p2, p1, qe, p, m, param, basis); if (param[0] > cutoff) continue; - if (!(param[2] < 0 && param[3] > 0)) { + if (param[2] >= 0 || param[3] <= 0) { double hsq = param[0] * param[0]; double calpha = cos(param[1]); double etamin = calpha * param[2]; diff --git a/src/OPENMP/pair_airebo_omp.cpp b/src/OPENMP/pair_airebo_omp.cpp index f5cd8ffd9d..0872678518 100644 --- a/src/OPENMP/pair_airebo_omp.cpp +++ b/src/OPENMP/pair_airebo_omp.cpp @@ -1546,7 +1546,7 @@ double PairAIREBOOMP::bondorder_thr(int i, int j, double rij[3], double rijmag, atoml = REBO_neighs_j[l]; atom4 = atoml; ltype = map[type[atoml]]; - if (!(atoml == atomi || atoml == atomk)) { + if (atoml != atomi && atoml != atomk) { r34[0] = x[atom3][0]-x[atom4][0]; r34[1] = x[atom3][1]-x[atom4][1]; r34[2] = x[atom3][2]-x[atom4][2]; @@ -2048,7 +2048,7 @@ double PairAIREBOOMP::bondorderLJ_thr(int i, int j, double /* rij_mod */[3], dou atoml = REBO_neighs_j[l]; atom4 = atoml; ltype = map[type[atoml]]; - if (!(atoml == atomi || atoml == atomk)) { + if (atoml != atomi && atoml != atomk) { r34[0] = x[atom3][0]-x[atom4][0]; r34[1] = x[atom3][1]-x[atom4][1]; r34[2] = x[atom3][2]-x[atom4][2]; @@ -2496,7 +2496,7 @@ double PairAIREBOOMP::bondorderLJ_thr(int i, int j, double /* rij_mod */[3], dou atoml = REBO_neighs_j[l]; atom4 = atoml; ltype = map[type[atoml]]; - if (!(atoml == atomi || atoml == atomk)) { + if (atoml != atomi && atoml != atomk) { r34[0] = x[atom3][0]-x[atom4][0]; r34[1] = x[atom3][1]-x[atom4][1]; r34[2] = x[atom3][2]-x[atom4][2]; diff --git a/src/REACTION/fix_bond_react.cpp b/src/REACTION/fix_bond_react.cpp index eaf4dfd0ec..784c163f70 100644 --- a/src/REACTION/fix_bond_react.cpp +++ b/src/REACTION/fix_bond_react.cpp @@ -1358,7 +1358,7 @@ void FixBondReact::superimpose_algorithm() int hang_catch = 0; - while (!(status == ACCEPT || status == REJECT)) { + while (status != ACCEPT && status != REJECT) { for (int i = 0; i < max_natoms; i++) { pioneers[i] = 0; @@ -4176,7 +4176,7 @@ void FixBondReact::ReadConstraints(char *line, int myrxn) tmp[3] = 182.0; rv = sscanf(line,"%*s %s %s %s %s %lg %lg %lg %lg",strargs[0],strargs[1], strargs[2],strargs[3],&tmp[0],&tmp[1],&tmp[2],&tmp[3]); - if (!(rv == 6 || rv == 8)) error->one(FLERR, "Dihedral constraint is incorrectly formatted"); + if (rv != 6 && rv != 8) error->one(FLERR, "Dihedral constraint is incorrectly formatted"); readID(strargs[0], i, myrxn, 0); readID(strargs[1], i, myrxn, 1); readID(strargs[2], i, myrxn, 2); @@ -4198,7 +4198,7 @@ void FixBondReact::ReadConstraints(char *line, int myrxn) constraints[i][myrxn].type = RMSD; strcpy(strargs[0],"0"); rv = sscanf(line,"%*s %lg %s",&tmp[0],strargs[0]); - if (!(rv == 1 || rv == 2)) error->one(FLERR, "RMSD constraint is incorrectly formatted"); + if (rv != 1 && rv != 2) error->one(FLERR, "RMSD constraint is incorrectly formatted"); constraints[i][myrxn].par[0] = tmp[0]; // RMSDmax constraints[i][myrxn].id[0] = -1; // optional molecule fragment if (isalpha(strargs[0][0])) { diff --git a/src/REPLICA/fix_neb.cpp b/src/REPLICA/fix_neb.cpp index 1ef3019b92..f2962d9b9d 100644 --- a/src/REPLICA/fix_neb.cpp +++ b/src/REPLICA/fix_neb.cpp @@ -804,7 +804,7 @@ Calculate ideal positions for parallel "ideal" or "equal" void FixNEB::calculate_ideal_positions() { // Skip unless "ideal" or "equal" - if (!((neb_mode == IDEAL) || (neb_mode == EQUAL))) return; + if ((neb_mode != IDEAL) && (neb_mode != EQUAL)) return; double lentot, lenuntilClimber; double meanDist, meanDistBeforeClimber, meanDistAfterClimber; diff --git a/src/RIGID/fix_rattle.cpp b/src/RIGID/fix_rattle.cpp index 0027b537ee..5a85902609 100644 --- a/src/RIGID/fix_rattle.cpp +++ b/src/RIGID/fix_rattle.cpp @@ -831,10 +831,10 @@ bool FixRattle::check2(double **v, int m, bool checkr, bool checkv) domain->minimum_image(r01); MathExtra::sub3(v[i1],v[i0],v01); - stat = !(checkr && (fabs(sqrt(MathExtra::dot3(r01,r01)) - bond1) > tol)); + stat = !checkr || (fabs(sqrt(MathExtra::dot3(r01,r01)) - bond1) <= tol); if (!stat) error->one(FLERR,"Coordinate constraints are not satisfied up to desired tolerance "); - stat = !(checkv && (fabs(MathExtra::dot3(r01,v01)) > tol)); + stat = !checkv || (fabs(MathExtra::dot3(r01,v01)) <= tol); if (!stat) error->one(FLERR,"Velocity constraints are not satisfied up to desired tolerance "); return stat; } @@ -863,12 +863,12 @@ bool FixRattle::check3(double **v, int m, bool checkr, bool checkv) MathExtra::sub3(v[i1],v[i0],v01); MathExtra::sub3(v[i2],v[i0],v02); - stat = !(checkr && (fabs(sqrt(MathExtra::dot3(r01,r01)) - bond1) > tol || - fabs(sqrt(MathExtra::dot3(r02,r02))-bond2) > tol)); + stat = !checkr || (fabs(sqrt(MathExtra::dot3(r01,r01)) - bond1) <= tol && + fabs(sqrt(MathExtra::dot3(r02,r02))-bond2) <= tol); if (!stat) error->one(FLERR,"Coordinate constraints are not satisfied up to desired tolerance "); - stat = !(checkv && (fabs(MathExtra::dot3(r01,v01)) > tol || - fabs(MathExtra::dot3(r02,v02)) > tol)); + stat = !checkv || (fabs(MathExtra::dot3(r01,v01)) <= tol && + fabs(MathExtra::dot3(r02,v02)) <= tol); if (!stat) error->one(FLERR,"Velocity constraints are not satisfied up to desired tolerance "); return stat; } @@ -901,14 +901,14 @@ bool FixRattle::check4(double **v, int m, bool checkr, bool checkv) MathExtra::sub3(v[i2],v[i0],v02); MathExtra::sub3(v[i3],v[i0],v03); - stat = !(checkr && (fabs(sqrt(MathExtra::dot3(r01,r01)) - bond1) > tol || - fabs(sqrt(MathExtra::dot3(r02,r02))-bond2) > tol || - fabs(sqrt(MathExtra::dot3(r03,r03))-bond3) > tol)); + stat = !checkr || (fabs(sqrt(MathExtra::dot3(r01,r01)) - bond1) <= tol && + fabs(sqrt(MathExtra::dot3(r02,r02))-bond2) <= tol && + fabs(sqrt(MathExtra::dot3(r03,r03))-bond3) <= tol); if (!stat) error->one(FLERR,"Coordinate constraints are not satisfied up to desired tolerance "); - stat = !(checkv && (fabs(MathExtra::dot3(r01,v01)) > tol || - fabs(MathExtra::dot3(r02,v02)) > tol || - fabs(MathExtra::dot3(r03,v03)) > tol)); + stat = !checkv || (fabs(MathExtra::dot3(r01,v01)) <= tol && + fabs(MathExtra::dot3(r02,v02)) <= tol && + fabs(MathExtra::dot3(r03,v03)) <= tol); if (!stat) error->one(FLERR,"Velocity constraints are not satisfied up to desired tolerance "); return stat; } @@ -944,7 +944,7 @@ bool FixRattle::check3angle(double **v, int m, bool checkr, bool checkv) double db2 = fabs(sqrt(MathExtra::dot3(r02,r02))-bond2); double db12 = fabs(sqrt(MathExtra::dot3(r12,r12))-bond12); - stat = !(checkr && (db1 > tol || db2 > tol || db12 > tol)); + stat = !checkr || (db1 <= tol && db2 <= tol && db12 <= tol); if (derr_max < db1/bond1) derr_max = db1/bond1; if (derr_max < db2/bond2) derr_max = db2/bond2; @@ -962,7 +962,7 @@ bool FixRattle::check3angle(double **v, int m, bool checkr, bool checkv) if (verr_max < dv2) verr_max = dv2; if (verr_max < dv12) verr_max = dv12; - stat = !(checkv && (dv1 > tol || dv2 > tol || dv12> tol)); + stat = !checkv || (dv1 <= tol && dv2 <= tol && dv12<= tol); #if RATTLE_RAISE_ERROR if (!stat) error->one(FLERR,"Velocity constraints are not satisfied up to desired tolerance!"); diff --git a/src/input.cpp b/src/input.cpp index ef0433dc99..1dc2b00ebc 100644 --- a/src/input.cpp +++ b/src/input.cpp @@ -607,7 +607,7 @@ void Input::substitute(char *&str, char *&str2, int &max, int &max2, int flag) paren_count = 0; i = 0; - while (var[i] != '\0' && !(var[i] == ')' && paren_count == 0)) { + while (var[i] != '\0' && (var[i] != ')' || paren_count != 0)) { switch (var[i]) { case '(': paren_count++; break; case ')': paren_count--; break;