consistently compare atom->molecular against enumerator constants

src/GPU/pair_beck_gpu.cpp

@@ -158,7 +158,7 @@ void PairBeckGPU::init_style()
   double cell_size = sqrt(maxcut) + neighbor->skin;
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
   int mnf = 5e-2 * neighbor->oneatom;
   int success = beck_gpu_init(atom->ntypes+1, cutsq, aa, alpha, beta,

src/GPU/pair_born_coul_long_cs_gpu.cpp

@@ -194,7 +194,7 @@ void PairBornCoulLongCSGPU::init_style()
   g_ewald = force->kspace->g_ewald;
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
   int mnf = 5e-2 * neighbor->oneatom;
   int success = bornclcs_gpu_init(atom->ntypes+1, cutsq,  rhoinv,

src/GPU/pair_born_coul_long_gpu.cpp

@@ -193,7 +193,7 @@ void PairBornCoulLongGPU::init_style()
   if (ncoultablebits) init_tables(cut_coul,cut_respa);
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
   int mnf = 5e-2 * neighbor->oneatom;
   int success = borncl_gpu_init(atom->ntypes+1, cutsq,  rhoinv,

src/GPU/pair_born_coul_wolf_cs_gpu.cpp

@@ -179,7 +179,7 @@ void PairBornCoulWolfCSGPU::init_style()
     cut_coul;
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
   int mnf = 5e-2 * neighbor->oneatom;
   int success = borncwcs_gpu_init(atom->ntypes+1, cutsq, rhoinv,

src/GPU/pair_born_coul_wolf_gpu.cpp

@@ -177,7 +177,7 @@ void PairBornCoulWolfGPU::init_style()
     cut_coul;
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
   int mnf = 5e-2 * neighbor->oneatom;
   int success = borncw_gpu_init(atom->ntypes+1, cutsq, rhoinv,

src/GPU/pair_born_gpu.cpp

@@ -161,7 +161,7 @@ void PairBornGPU::init_style()
   double cell_size = sqrt(maxcut) + neighbor->skin;
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
   int mnf = 5e-2 * neighbor->oneatom;
   int success = born_gpu_init(atom->ntypes+1, cutsq, rhoinv,

src/GPU/pair_buck_coul_cut_gpu.cpp

@@ -165,7 +165,7 @@ void PairBuckCoulCutGPU::init_style()
   double cell_size = sqrt(maxcut) + neighbor->skin;
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
   int mnf = 5e-2 * neighbor->oneatom;
   int success = buckc_gpu_init(atom->ntypes+1, cutsq, rhoinv, buck1, buck2,

src/GPU/pair_buck_coul_long_gpu.cpp

@@ -189,7 +189,7 @@ void PairBuckCoulLongGPU::init_style()
   if (ncoultablebits) init_tables(cut_coul,cut_respa);
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
   int mnf = 5e-2 * neighbor->oneatom;
   int success = buckcl_gpu_init(atom->ntypes+1, cutsq,  rhoinv, buck1, buck2,

src/GPU/pair_buck_gpu.cpp

@@ -159,7 +159,7 @@ void PairBuckGPU::init_style()
   double cell_size = sqrt(maxcut) + neighbor->skin;
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
   int mnf = 5e-2 * neighbor->oneatom;
   int success = buck_gpu_init(atom->ntypes+1, cutsq, rhoinv, buck1, buck2,

src/GPU/pair_colloid_gpu.cpp

@@ -169,7 +169,7 @@ void PairColloidGPU::init_style()
     }
   }
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
   int mnf = 5e-2 * neighbor->oneatom;
   int success = colloid_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4,

src/GPU/pair_coul_cut_gpu.cpp

@@ -164,7 +164,7 @@ void PairCoulCutGPU::init_style()
   double cell_size = sqrt(maxcut) + neighbor->skin;
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
   int mnf = 5e-2 * neighbor->oneatom;
   int success = coul_gpu_init(atom->ntypes+1, scale, cutsq,

src/GPU/pair_coul_debye_gpu.cpp

@@ -165,7 +165,7 @@ void PairCoulDebyeGPU::init_style()
   double cell_size = sqrt(maxcut) + neighbor->skin;
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
   int mnf = 5e-2 * neighbor->oneatom;
   int success = cdebye_gpu_init(atom->ntypes+1, scale, cutsq,

src/GPU/pair_coul_dsf_gpu.cpp

@@ -182,7 +182,7 @@ void PairCoulDSFGPU::init_style()
   e_shift = erfcc/cut_coul - f_shift*cut_coul;
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
   int mnf = 5e-2 * neighbor->oneatom;
   int success = cdsf_gpu_init(atom->ntypes+1, atom->nlocal,

src/GPU/pair_coul_long_cs_gpu.cpp

@@ -184,7 +184,7 @@ void PairCoulLongCSGPU::init_style()
   if (ncoultablebits) init_tables(cut_coul,cut_respa);
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
   int mnf = 5e-2 * neighbor->oneatom;
   int success = clcs_gpu_init(atom->ntypes+1, scale,

src/GPU/pair_coul_long_gpu.cpp

@@ -179,7 +179,7 @@ void PairCoulLongGPU::init_style()
   if (ncoultablebits) init_tables(cut_coul,cut_respa);
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
   int mnf = 5e-2 * neighbor->oneatom;
   int success = cl_gpu_init(atom->ntypes+1, scale,

src/GPU/pair_dpd_gpu.cpp

@@ -306,7 +306,7 @@ void PairDPDGPU::init_style()
   double cell_size = sqrt(maxcut) + neighbor->skin;
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
   int mnf = 5e-2 * neighbor->oneatom;
   int success = dpd_gpu_init(atom->ntypes+1, cutsq, a0, gamma, sigma,

src/GPU/pair_dpd_tstat_gpu.cpp

@@ -325,7 +325,7 @@ void PairDPDTstatGPU::init_style()
   double cell_size = sqrt(maxcut) + neighbor->skin;
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
   int mnf = 5e-2 * neighbor->oneatom;
   int success = dpd_tstat_gpu_init(atom->ntypes+1, cutsq, a0, gamma, sigma,

src/GPU/pair_eam_alloy_gpu.cpp

@@ -181,7 +181,7 @@ void PairEAMAlloyGPU::init_style()
   double cell_size = sqrt(maxcut) + neighbor->skin;
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
   int fp_size;
   int mnf = 5e-2 * neighbor->oneatom;

src/GPU/pair_eam_fs_gpu.cpp

@@ -180,7 +180,7 @@ void PairEAMFSGPU::init_style()
   double cell_size = sqrt(maxcut) + neighbor->skin;
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
   int fp_size;
   int mnf = 5e-2 * neighbor->oneatom;

src/GPU/pair_eam_gpu.cpp

@@ -182,7 +182,7 @@ void PairEAMGPU::init_style()
   double cell_size = sqrt(maxcut) + neighbor->skin;
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
   int fp_size;
   int mnf = 5e-2 * neighbor->oneatom;

src/GPU/pair_gauss_gpu.cpp

@@ -157,7 +157,7 @@ void PairGaussGPU::init_style()
   double cell_size = sqrt(maxcut) + neighbor->skin;
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
   int mnf = 5e-2 * neighbor->oneatom;
   int success = gauss_gpu_init(atom->ntypes+1, cutsq, a, b,

src/GPU/pair_gayberne_gpu.cpp

@@ -205,7 +205,7 @@ void PairGayBerneGPU::init_style()
   double cell_size = sqrt(maxcut) + neighbor->skin;
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
   int mnf = 5e-2 * neighbor->oneatom;
   int success = gb_gpu_init(atom->ntypes+1, gamma, upsilon, mu,

src/GPU/pair_lj96_cut_gpu.cpp

@@ -158,7 +158,7 @@ void PairLJ96CutGPU::init_style()
   double cell_size = sqrt(maxcut) + neighbor->skin;
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
   int mnf = 5e-2 * neighbor->oneatom;
   int success = lj96_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4,

src/GPU/pair_lj_charmm_coul_charmm_gpu.cpp

@@ -165,7 +165,7 @@ void PairLJCharmmCoulCharmmGPU::init_style()
   double cell_size = sqrt(cut_bothsq) + neighbor->skin;
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
 
   bool arithmetic = true;

src/GPU/pair_lj_charmm_coul_long_gpu.cpp

@@ -191,7 +191,7 @@ void PairLJCharmmCoulLongGPU::init_style()
   if (ncoultablebits) init_tables(cut_coul,cut_respa);
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
 
   bool arithmetic = true;

src/GPU/pair_lj_class2_coul_long_gpu.cpp

@@ -186,7 +186,7 @@ void PairLJClass2CoulLongGPU::init_style()
   if (ncoultablebits) init_tables(cut_coul,cut_respa);
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
   int mnf = 5e-2 * neighbor->oneatom;
   int success = c2cl_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4,

src/GPU/pair_lj_class2_gpu.cpp

@@ -155,7 +155,7 @@ void PairLJClass2GPU::init_style()
   double cell_size = sqrt(maxcut) + neighbor->skin;
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
   int mnf = 5e-2 * neighbor->oneatom;
   int success = lj96_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4,

src/GPU/pair_lj_cubic_gpu.cpp

@@ -163,7 +163,7 @@ void PairLJCubicGPU::init_style()
   double cell_size = sqrt(maxcut) + neighbor->skin;
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
   int mnf = 5e-2 * neighbor->oneatom;
   int success = ljcb_gpu_init(atom->ntypes+1, cutsq, cut_inner_sq,

src/GPU/pair_lj_cut_coul_cut_gpu.cpp

@@ -166,7 +166,7 @@ void PairLJCutCoulCutGPU::init_style()
   double cell_size = sqrt(maxcut) + neighbor->skin;
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
   int mnf = 5e-2 * neighbor->oneatom;
   int success = ljc_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4,

src/GPU/pair_lj_cut_coul_debye_gpu.cpp

@@ -168,7 +168,7 @@ void PairLJCutCoulDebyeGPU::init_style()
   double cell_size = sqrt(maxcut) + neighbor->skin;
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
   int mnf = 5e-2 * neighbor->oneatom;
   int success = ljcd_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4,

src/GPU/pair_lj_cut_coul_dsf_gpu.cpp

@@ -183,7 +183,7 @@ void PairLJCutCoulDSFGPU::init_style()
   e_shift = erfcc/cut_coul - f_shift*cut_coul;
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
   int mnf = 5e-2 * neighbor->oneatom;
   int success = ljd_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4,

src/GPU/pair_lj_cut_coul_long_gpu.cpp

@@ -191,7 +191,7 @@ void PairLJCutCoulLongGPU::init_style()
   if (ncoultablebits) init_tables(cut_coul,cut_respa);
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
   int mnf = 5e-2 * neighbor->oneatom;
   int success = ljcl_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4,

src/GPU/pair_lj_cut_coul_msm_gpu.cpp

@@ -177,7 +177,7 @@ void PairLJCutCoulMSMGPU::init_style()
   if (ncoultablebits) init_tables(cut_coul,cut_respa);
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
   int mnf = 5e-2 * neighbor->oneatom;
   int success = ljcm_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4,

src/GPU/pair_lj_cut_dipole_cut_gpu.cpp

@@ -171,7 +171,7 @@ void PairLJCutDipoleCutGPU::init_style()
   double cell_size = sqrt(maxcut) + neighbor->skin;
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
   int mnf = 5e-2 * neighbor->oneatom;
   int success = dpl_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4,

src/GPU/pair_lj_cut_dipole_long_gpu.cpp

@@ -195,7 +195,7 @@ void PairLJCutDipoleLongGPU::init_style()
   if (ncoultablebits) init_tables(cut_coul,nullptr);
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
   int mnf = 5e-2 * neighbor->oneatom;
   int success = dplj_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4,

src/GPU/pair_lj_cut_gpu.cpp

@@ -162,7 +162,7 @@ void PairLJCutGPU::init_style()
   double cell_size = sqrt(maxcut) + neighbor->skin;
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
   int mnf = 5e-2 * neighbor->oneatom;
   int success = ljl_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4,

src/GPU/pair_lj_cut_tip4p_long_gpu.cpp

@@ -210,7 +210,7 @@ void PairLJCutTIP4PLongGPU::init_style()
   if (ncoultablebits) init_tables(cut_coul,cut_respa);
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
 
   // set alpha parameter

src/GPU/pair_lj_expand_coul_long_gpu.cpp

@@ -191,7 +191,7 @@ void PairLJExpandCoulLongGPU::init_style()
   if (ncoultablebits) init_tables(cut_coul,cut_respa);
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
   int mnf = 5e-2 * neighbor->oneatom;
   int success = ljecl_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4,

src/GPU/pair_lj_expand_gpu.cpp

@@ -159,7 +159,7 @@ void PairLJExpandGPU::init_style()
   double cell_size = sqrt(maxcut) + neighbor->skin;
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
   int mnf = 5e-2 * neighbor->oneatom;
   int success = lje_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4,

src/GPU/pair_lj_gromacs_gpu.cpp

@@ -162,7 +162,7 @@ void PairLJGromacsGPU::init_style()
   double cell_size = sqrt(maxcut) + neighbor->skin;
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
 
   int mnf = 5e-2 * neighbor->oneatom;

src/GPU/pair_lj_sdk_coul_long_gpu.cpp

@@ -195,7 +195,7 @@ void PairLJSDKCoulLongGPU::init_style()
   if (ncoultablebits) init_tables(cut_coul,nullptr);
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
   int mnf = 5e-2 * neighbor->oneatom;
   int success = sdkl_gpu_init(atom->ntypes+1, cutsq, lj_type, lj1, lj2, lj3,

src/GPU/pair_lj_sdk_gpu.cpp

@@ -164,7 +164,7 @@ void PairLJSDKGPU::init_style()
   double cell_size = sqrt(maxcut) + neighbor->skin;
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
   int mnf = 5e-2 * neighbor->oneatom;
   int success = sdk_gpu_init(atom->ntypes+1,cutsq,lj_type,lj1,lj2,lj3,lj4,

src/GPU/pair_lj_sf_dipole_sf_gpu.cpp

@@ -170,7 +170,7 @@ void PairLJSFDipoleSFGPU::init_style()
   double cell_size = sqrt(maxcut) + neighbor->skin;
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
   int mnf = 5e-2 * neighbor->oneatom;
   int success = dplsf_gpu_init(atom->ntypes+1, cutsq, lj1, lj2, lj3, lj4,

src/GPU/pair_mie_cut_gpu.cpp

@@ -159,7 +159,7 @@ void PairMIECutGPU::init_style()
   double cell_size = sqrt(maxcut) + neighbor->skin;
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
   int mnf = 5e-2 * neighbor->oneatom;
   int success = mie_gpu_init(atom->ntypes+1, cutsq, mie1, mie2, mie3, mie4,

src/GPU/pair_morse_gpu.cpp

@@ -155,7 +155,7 @@ void PairMorseGPU::init_style()
   double cell_size = sqrt(maxcut) + neighbor->skin;
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
   int mnf = 5e-2 * neighbor->oneatom;
   int success = mor_gpu_init(atom->ntypes+1, cutsq, morse1, r0, alpha, d0,

src/GPU/pair_resquared_gpu.cpp

@@ -203,7 +203,7 @@ void PairRESquaredGPU::init_style()
   double cell_size = sqrt(maxcut) + neighbor->skin;
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
   int mnf = 5e-2 * neighbor->oneatom;
   int success = re_gpu_init(atom->ntypes+1, shape1, well, cutsq, sigma,

src/GPU/pair_soft_gpu.cpp

@@ -160,7 +160,7 @@ void PairSoftGPU::init_style()
   double cell_size = sqrt(maxcut) + neighbor->skin;
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
   int mnf = 5e-2 * neighbor->oneatom;
   int success = soft_gpu_init(atom->ntypes+1, cutsq, prefactor, cut,

src/GPU/pair_table_gpu.cpp

@@ -229,7 +229,7 @@ void PairTableGPU::init_style()
   }
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
   int mnf = 5e-2 * neighbor->oneatom;
   int success = table_gpu_init(atom->ntypes+1, cutsq, table_coeffs, table_data,

src/GPU/pair_ufm_gpu.cpp

@@ -163,7 +163,7 @@ void PairUFMGPU::init_style()
   double cell_size = sqrt(maxcut) + neighbor->skin;
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
   int mnf = 5e-2 * neighbor->oneatom;
   int success = ufml_gpu_init(atom->ntypes+1, cutsq, uf1, uf2, uf3,

src/GPU/pair_yukawa_colloid_gpu.cpp

@@ -168,7 +168,7 @@ void PairYukawaColloidGPU::init_style()
   double cell_size = sqrt(maxcut) + neighbor->skin;
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
   int mnf = 5e-2 * neighbor->oneatom;
   int success = ykcolloid_gpu_init(atom->ntypes+1, cutsq, a,

src/GPU/pair_yukawa_gpu.cpp

@@ -157,7 +157,7 @@ void PairYukawaGPU::init_style()
   double cell_size = sqrt(maxcut) + neighbor->skin;
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
   int mnf = 5e-2 * neighbor->oneatom;
   int success = yukawa_gpu_init(atom->ntypes+1, cutsq, kappa, a,

src/GPU/pair_zbl_gpu.cpp

@@ -163,7 +163,7 @@ void PairZBLGPU::init_style()
   cut_globalsq = cut_global * cut_global;
 
   int maxspecial=0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     maxspecial=atom->maxspecial;
   int mnf = 5e-2 * neighbor->oneatom;
   int success = zbl_gpu_init(atom->ntypes+1, cutsq, sw1, sw2, sw3, sw4,

src/KOKKOS/min_kokkos.cpp

@@ -462,7 +462,7 @@ double MinKokkos::energy_force(int resetflag)
     timer->stamp(Timer::PAIR);
   }
 
-  if (atom->molecular) {
+  if (atom->molecular != Atom::ATOMIC) {
     if (force->bond) {
       atomKK->sync(force->bond->execution_space,force->bond->datamask_read);
       force->bond->compute(eflag,vflag);

src/KOKKOS/npair_kokkos.cpp

@@ -189,7 +189,7 @@ void NPairKokkos<DeviceType,HALF_NEIGH,GHOST,TRI,SIZE>::build(NeighList *list_)
   k_bins.sync<DeviceType>();
   k_atom2bin.sync<DeviceType>();
 
-  if (atom->molecular) {
+  if (atom->molecular != Atom::ATOMIC) {
     if (exclude)
       atomKK->sync(Device,X_MASK|RADIUS_MASK|TYPE_MASK|MASK_MASK|MOLECULE_MASK|TAG_MASK|SPECIAL_MASK);
     else

src/MC/fix_atom_swap.cpp

@@ -504,7 +504,7 @@ double FixAtomSwap::energy_full()
 
   if (force->pair) force->pair->compute(eflag,vflag);
 
-  if (atom->molecular) {
+  if (atom->molecular != Atom::ATOMIC) {
     if (force->bond) force->bond->compute(eflag,vflag);
     if (force->angle) force->angle->compute(eflag,vflag);
     if (force->dihedral) force->dihedral->compute(eflag,vflag);

src/MC/fix_bond_break.cpp

@@ -80,7 +80,7 @@ FixBondBreak::FixBondBreak(LAMMPS *lmp, int narg, char **arg) :
 
   // error check
 
-  if (atom->molecular != 1)
+  if (atom->molecular != Atom::MOLECULAR)
     error->all(FLERR,"Cannot use fix bond/break with non-molecular systems");
 
   // initialize Marsaglia RNG with processor-unique seed

src/MC/fix_bond_create.cpp

@@ -148,7 +148,7 @@ FixBondCreate::FixBondCreate(LAMMPS *lmp, int narg, char **arg) :
 
   // error check
 
-  if (atom->molecular != 1)
+  if (atom->molecular != Atom::MOLECULAR)
     error->all(FLERR,"Cannot use fix bond/create with non-molecular systems");
   if (iatomtype == jatomtype &&
       ((imaxbond != jmaxbond) || (inewtype != jnewtype)))

src/MC/fix_bond_swap.cpp

@@ -80,7 +80,7 @@ FixBondSwap::FixBondSwap(LAMMPS *lmp, int narg, char **arg) :
 
   // error check
 
-  if (atom->molecular != 1)
+  if (atom->molecular != Atom::MOLECULAR)
     error->all(FLERR,"Cannot use fix bond/swap with non-molecular systems");
 
   // create a new compute temp style

src/MC/fix_gcmc.cpp

@@ -2318,7 +2318,7 @@ double FixGCMC::energy_full()
 
   if (force->pair) force->pair->compute(eflag,vflag);
 
-  if (atom->molecular) {
+  if (atom->molecular != Atom::ATOMIC) {
     if (force->bond) force->bond->compute(eflag,vflag);
     if (force->angle) force->angle->compute(eflag,vflag);
     if (force->dihedral) force->dihedral->compute(eflag,vflag);

src/MC/fix_widom.cpp

@@ -1045,7 +1045,7 @@ double FixWidom::energy_full()
 
   if (force->pair) force->pair->compute(eflag,vflag);
 
-  if (atom->molecular) {
+  if (atom->molecular != Atom::ATOMIC) {
     if (force->bond) force->bond->compute(eflag,vflag);
     if (force->angle) force->angle->compute(eflag,vflag);
     if (force->dihedral) force->dihedral->compute(eflag,vflag);

src/REPLICA/verlet_split.cpp

@@ -367,7 +367,7 @@ void VerletSplit::run(int n)
         timer->stamp(Timer::PAIR);
       }
 
-      if (atom->molecular) {
+      if (atom->molecular != Atom::ATOMIC) {
         if (force->bond) force->bond->compute(eflag,vflag);
         if (force->angle) force->angle->compute(eflag,vflag);
         if (force->dihedral) force->dihedral->compute(eflag,vflag);

src/USER-INTEL/npair_full_bin_intel.cpp

@@ -74,7 +74,7 @@ fbi(NeighList *list, IntelBuffers<flt_t,acc_t> *buffers) {
                      _fix->nbor_pack_width());
 
   int need_ic = 0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     dminimum_image_check(need_ic, neighbor->cutneighmax, neighbor->cutneighmax,
                          neighbor->cutneighmax);
 

src/USER-INTEL/npair_half_bin_newton_intel.cpp

@@ -73,7 +73,7 @@ hbni(NeighList *list, IntelBuffers<flt_t,acc_t> *buffers) {
   buffers->grow_list(list, atom->nlocal, comm->nthreads, 0, off_end);
 
   int need_ic = 0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     dminimum_image_check(need_ic, neighbor->cutneighmax, neighbor->cutneighmax,
                          neighbor->cutneighmax);
 

src/USER-INTEL/npair_half_bin_newton_tri_intel.cpp

@@ -73,7 +73,7 @@ hbnti(NeighList *list, IntelBuffers<flt_t,acc_t> *buffers) {
   buffers->grow_list(list, atom->nlocal, comm->nthreads, 0, off_end);
 
   int need_ic = 0;
-  if (atom->molecular)
+  if (atom->molecular != Atom::ATOMIC)
     dminimum_image_check(need_ic, neighbor->cutneighmax, neighbor->cutneighmax,
                          neighbor->cutneighmax);
 

src/USER-INTEL/verlet_lrt_intel.cpp

@@ -316,7 +316,7 @@ void VerletLRTIntel::run(int n)
       timer->stamp(Timer::PAIR);
     }
 
-    if (atom->molecular) {
+    if (atom->molecular != Atom::ATOMIC) {
       if (force->bond) force->bond->compute(eflag,vflag);
       if (force->angle) force->angle->compute(eflag,vflag);
       if (force->dihedral) force->dihedral->compute(eflag,vflag);

src/atom.cpp

@@ -670,7 +670,7 @@ void Atom::create_avec(const std::string &style, int narg, char **arg, int trysu
   // map style will be reset to array vs hash to by map_init()
 
   molecular = avec->molecular;
-  if (molecular && tag_enable == 0)
+  if ((molecular != Atom::ATOMIC) && (tag_enable == 0))
     error->all(FLERR,"Atom IDs must be used for molecular systems");
   if (molecular != Atom::ATOMIC) map_style = MAP_YES;
 }

src/compute_fragment_atom.cpp

@@ -82,7 +82,7 @@ void ComputeFragmentAtom::init()
 {
   if (atom->tag_enable == 0)
     error->all(FLERR,"Cannot use compute fragment/atom unless atoms have IDs");
-  if (!atom->molecular)
+  if (atom->molecular != Atom::MOLECULAR)
     error->all(FLERR,"Compute fragment/atom requires a molecular system");
 
   int count = 0;

src/compute_pe.cpp

@@ -83,7 +83,7 @@ double ComputePE::compute_scalar()
   if (pairflag && force->pair)
     one += force->pair->eng_vdwl + force->pair->eng_coul;
 
-  if (atom->molecular) {
+  if (atom->molecular != Atom::ATOMIC) {
     if (bondflag && force->bond) one += force->bond->energy;
     if (angleflag && force->angle) one += force->angle->energy;
     if (dihedralflag && force->dihedral) one += force->dihedral->energy;

src/create_bonds.cpp

@@ -48,7 +48,7 @@ void CreateBonds::command(int narg, char **arg)
     error->all(FLERR,"Create_bonds command before simulation box is defined");
   if (atom->tag_enable == 0)
     error->all(FLERR,"Cannot use create_bonds unless atoms have IDs");
-  if (atom->molecular != 1)
+  if (atom->molecular != Atom::MOLECULAR)
     error->all(FLERR,"Cannot use create_bonds with non-molecular system");
 
   if (narg < 4) error->all(FLERR,"Illegal create_bonds command");

src/create_box.cpp

@@ -83,7 +83,7 @@ void CreateBox::command(int narg, char **arg)
 
   // if molecular, zero out topology info
 
-  if (atom->molecular) {
+  if (atom->molecular != Atom::ATOMIC) {
     atom->bond_per_atom = 0;
     atom->angle_per_atom = 0;
     atom->dihedral_per_atom = 0;

src/delete_bonds.cpp

@@ -40,7 +40,7 @@ void DeleteBonds::command(int narg, char **arg)
     error->all(FLERR,"Delete_bonds command before simulation box is defined");
   if (atom->natoms == 0)
     error->all(FLERR,"Delete_bonds command with no atoms existing");
-  if (atom->molecular != 1)
+  if (atom->molecular != Atom::MOLECULAR)
     error->all(FLERR,"Cannot use delete_bonds with non-molecular system");
 
   if (narg < 2) error->all(FLERR,"Illegal delete_bonds command");

src/fix_numdiff.cpp

@@ -292,7 +292,7 @@ double FixNumDiff::update_energy()
 
   if (pair_compute_flag) force->pair->compute(eflag,0);
 
-  if (atom->molecular) {
+  if (atom->molecular != Atom::ATOMIC) {
     if (force->bond) force->bond->compute(eflag,0);
     if (force->angle) force->angle->compute(eflag,0);
     if (force->dihedral) force->dihedral->compute(eflag,0);

src/info.cpp

@@ -432,7 +432,7 @@ void Info::command(int narg, char **arg)
     fmt::print(out,"Units         = {}\n", update->unit_style);
     fmt::print(out,"Atom style    = {}\n", atom->atom_style);
     fmt::print(out,"Atom map      = {}\n", mapstyles[atom->map_style]);
-    if (atom->molecular > 0) {
+    if (atom->molecular != Atom::ATOMIC) {
       const char *msg;
       msg = (atom->molecular == Atom::TEMPLATE) ? "template" : "standard";
       fmt::print(out,"Molecule type = {}\n",msg);
@@ -447,7 +447,7 @@ void Info::command(int narg, char **arg)
         fmt::print(out," {}", hybrid->keywords[i]);
       fputc('\n',out);
     }
-    if (atom->molecular > 0) {
+    if (atom->molecular != Atom::ATOMIC) {
       const char *msg;
       msg = force->bond_style ? force->bond_style : "none";
       fmt::print(out,"Bonds     = {:12},  types = {:8},  style = {}\n",

src/min.cpp

@@ -304,7 +304,7 @@ void Min::setup(int flag)
   if (pair_compute_flag) force->pair->compute(eflag,vflag);
   else if (force->pair) force->pair->compute_dummy(eflag,vflag);
 
-  if (atom->molecular) {
+  if (atom->molecular != Atom::ATOMIC) {
     if (force->bond) force->bond->compute(eflag,vflag);
     if (force->angle) force->angle->compute(eflag,vflag);
     if (force->dihedral) force->dihedral->compute(eflag,vflag);
@@ -386,7 +386,7 @@ void Min::setup_minimal(int flag)
   if (pair_compute_flag) force->pair->compute(eflag,vflag);
   else if (force->pair) force->pair->compute_dummy(eflag,vflag);
 
-  if (atom->molecular) {
+  if (atom->molecular != Atom::ATOMIC) {
     if (force->bond) force->bond->compute(eflag,vflag);
     if (force->angle) force->angle->compute(eflag,vflag);
     if (force->dihedral) force->dihedral->compute(eflag,vflag);
@@ -558,7 +558,7 @@ double Min::energy_force(int resetflag)
     timer->stamp(Timer::PAIR);
   }
 
-  if (atom->molecular) {
+  if (atom->molecular != Atom::ATOMIC) {
     if (force->bond) force->bond->compute(eflag,vflag);
     if (force->angle) force->angle->compute(eflag,vflag);
     if (force->dihedral) force->dihedral->compute(eflag,vflag);

src/pair.cpp

@@ -221,7 +221,7 @@ void Pair::init()
   // for manybody potentials
   // check if bonded exclusions could invalidate the neighbor list
 
-  if (manybody_flag && atom->molecular) {
+  if (manybody_flag && (atom->molecular != Atom::ATOMIC)) {
     int flag = 0;
     if (atom->nbonds > 0 && force->special_lj[1] == 0.0 &&
         force->special_coul[1] == 0.0) flag = 1;

src/read_data.cpp

@@ -221,7 +221,7 @@ void ReadData::command(int narg, char **arg)
       iarg += 2;
     } else if (strcmp(arg[iarg],"extra/bond/per/atom") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal read_data command");
-      if (! atom->molecular)
+      if (atom->molecular == Atom::ATOMIC)
         error->all(FLERR,"No bonds allowed with this atom style");
       atom->extra_bond_per_atom = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
       if (atom->extra_bond_per_atom < 0)
@@ -229,7 +229,7 @@ void ReadData::command(int narg, char **arg)
       iarg += 2;
     } else if (strcmp(arg[iarg],"extra/angle/per/atom") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal read_data command");
-      if (! atom->molecular)
+      if (atom->molecular == Atom::ATOMIC)
         error->all(FLERR,"No angles allowed with this atom style");
       atom->extra_angle_per_atom = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
       if (atom->extra_angle_per_atom < 0)
@@ -237,7 +237,7 @@ void ReadData::command(int narg, char **arg)
       iarg += 2;
     } else if (strcmp(arg[iarg],"extra/dihedral/per/atom") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal read_data command");
-      if (! atom->molecular)
+      if (atom->molecular == Atom::ATOMIC)
         error->all(FLERR,"No dihedrals allowed with this atom style");
       atom->extra_dihedral_per_atom = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
       if (atom->extra_dihedral_per_atom < 0)
@@ -245,7 +245,7 @@ void ReadData::command(int narg, char **arg)
       iarg += 2;
     } else if (strcmp(arg[iarg],"extra/improper/per/atom") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal read_data command");
-      if (! atom->molecular)
+      if (atom->molecular == Atom::ATOMIC)
         error->all(FLERR,"No impropers allowed with this atom style");
       atom->extra_improper_per_atom = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
       if (atom->extra_improper_per_atom < 0)
@@ -253,7 +253,7 @@ void ReadData::command(int narg, char **arg)
       iarg += 2;
     } else if (strcmp(arg[iarg],"extra/special/per/atom") == 0) {
       if (iarg+2 > narg) error->all(FLERR,"Illegal read_data command");
-      if (! atom->molecular)
+      if (atom->molecular == Atom::ATOMIC)
         error->all(FLERR,"No bonded interactions allowed with this atom style");
       force->special_extra = utils::inumeric(FLERR,arg[iarg+1],false,lmp);
       if (force->special_extra < 0)

src/replicate.cpp

@@ -602,7 +602,7 @@ void Replicate::command(int narg, char **arg)
                 atom->tag[i] += atom_offset;
                 atom->image[i] = image;
 
-                if (atom->molecular) {
+                if (atom->molecular != Atom::ATOMIC) {
                   if (atom->molecule[i] > 0)
                     atom->molecule[i] += mol_offset;
                   if (atom->molecular == Atom::MOLECULAR) {
@@ -704,7 +704,7 @@ void Replicate::command(int narg, char **arg)
                 atom->tag[i] += atom_offset;
                 atom->image[i] = image;
 
-                if (atom->molecular) {
+                if (atom->molecular != Atom::ATOMIC) {
                   if (atom->molecule[i] > 0)
                     atom->molecule[i] += mol_offset;
                   if (atom->molecular == Atom::MOLECULAR) {

src/thermo.cpp

@@ -1856,7 +1856,7 @@ void Thermo::compute_eimp()
 void Thermo::compute_emol()
 {
   double tmp = 0.0;
-  if (atom->molecular) {
+  if (atom->molecular != Atom::ATOMIC) {
     if (force->bond) tmp += force->bond->energy;
     if (force->angle) tmp += force->angle->energy;
     if (force->dihedral) tmp += force->dihedral->energy;

src/verlet.cpp

@@ -135,7 +135,7 @@ void Verlet::setup(int flag)
   if (pair_compute_flag) force->pair->compute(eflag,vflag);
   else if (force->pair) force->pair->compute_dummy(eflag,vflag);
 
-  if (atom->molecular) {
+  if (atom->molecular != Atom::ATOMIC) {
     if (force->bond) force->bond->compute(eflag,vflag);
     if (force->angle) force->angle->compute(eflag,vflag);
     if (force->dihedral) force->dihedral->compute(eflag,vflag);
@@ -197,7 +197,7 @@ void Verlet::setup_minimal(int flag)
   if (pair_compute_flag) force->pair->compute(eflag,vflag);
   else if (force->pair) force->pair->compute_dummy(eflag,vflag);
 
-  if (atom->molecular) {
+  if (atom->molecular != Atom::ATOMIC) {
     if (force->bond) force->bond->compute(eflag,vflag);
     if (force->angle) force->angle->compute(eflag,vflag);
     if (force->dihedral) force->dihedral->compute(eflag,vflag);
@@ -312,7 +312,7 @@ void Verlet::run(int n)
       timer->stamp(Timer::PAIR);
     }
 
-    if (atom->molecular) {
+    if (atom->molecular != Atom::ATOMIC) {
       if (force->bond) force->bond->compute(eflag,vflag);
       if (force->angle) force->angle->compute(eflag,vflag);
       if (force->dihedral) force->dihedral->compute(eflag,vflag);