From a200756d7b7163ddafdc62341958555915c1160c Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 17 Jun 2020 20:40:04 -0400
Subject: [PATCH] remove a bunch of redundant tests and add checking for
 restarts and consecutive atom ids

---
 unittest/formats/test_atom_styles.cpp | 271 +++++++-------------------
 1 file changed, 75 insertions(+), 196 deletions(-)

diff --git a/unittest/formats/test_atom_styles.cpp b/unittest/formats/test_atom_styles.cpp
index f02ed42d80..bed60fb1c7 100644
--- a/unittest/formats/test_atom_styles.cpp
+++ b/unittest/formats/test_atom_styles.cpp
@@ -55,6 +55,7 @@ protected:
         delete lmp;
         if (!verbose) ::testing::internal::GetCapturedStdout();
         remove("test_atom_styles.data");
+        remove("test_atom_styles.restart");
     }
 };
 
@@ -261,185 +262,14 @@ TEST_F(AtomStyleTest, atomic)
     ASSERT_EQ(lmp->atom->nmax, 1);
     ASSERT_EQ(lmp->atom->tag_enable, 1);
     ASSERT_EQ(lmp->atom->molecular, 0);
-    ASSERT_EQ(lmp->atom->nellipsoids, 0);
-    ASSERT_EQ(lmp->atom->nlines, 0);
-    ASSERT_EQ(lmp->atom->ntris, 0);
-    ASSERT_EQ(lmp->atom->nbodies, 0);
-    ASSERT_EQ(lmp->atom->nbonds, 0);
-    ASSERT_EQ(lmp->atom->nangles, 0);
-    ASSERT_EQ(lmp->atom->ndihedrals, 0);
-    ASSERT_EQ(lmp->atom->nimpropers, 0);
     ASSERT_EQ(lmp->atom->ntypes, 0);
-    ASSERT_EQ(lmp->atom->nbondtypes, 0);
-    ASSERT_EQ(lmp->atom->nangletypes, 0);
-    ASSERT_EQ(lmp->atom->ndihedraltypes, 0);
-    ASSERT_EQ(lmp->atom->nimpropertypes, 0);
-    ASSERT_EQ(lmp->atom->bond_per_atom, 0);
-    ASSERT_EQ(lmp->atom->angle_per_atom, 0);
-    ASSERT_EQ(lmp->atom->dihedral_per_atom, 0);
-    ASSERT_EQ(lmp->atom->improper_per_atom, 0);
-    ASSERT_EQ(lmp->atom->extra_bond_per_atom, 0);
-    ASSERT_EQ(lmp->atom->extra_angle_per_atom, 0);
-    ASSERT_EQ(lmp->atom->extra_dihedral_per_atom, 0);
-    ASSERT_EQ(lmp->atom->extra_improper_per_atom, 0);
 
-    ASSERT_EQ(lmp->atom->sphere_flag, 0);
-    ASSERT_EQ(lmp->atom->ellipsoid_flag, 0);
-    ASSERT_EQ(lmp->atom->line_flag, 0);
-    ASSERT_EQ(lmp->atom->tri_flag, 0);
-    ASSERT_EQ(lmp->atom->body_flag, 0);
-    ASSERT_EQ(lmp->atom->peri_flag, 0);
-    ASSERT_EQ(lmp->atom->electron_flag, 0);
-    ASSERT_EQ(lmp->atom->wavepacket_flag, 0);
-    ASSERT_EQ(lmp->atom->sph_flag, 0);
     ASSERT_EQ(lmp->atom->molecule_flag, 0);
     ASSERT_EQ(lmp->atom->molindex_flag, 0);
     ASSERT_EQ(lmp->atom->molatom_flag, 0);
-    ASSERT_EQ(lmp->atom->q_flag, 0);
-    ASSERT_EQ(lmp->atom->mu_flag, 0);
-    ASSERT_EQ(lmp->atom->rmass_flag, 0);
-    ASSERT_EQ(lmp->atom->radius_flag, 0);
-    ASSERT_EQ(lmp->atom->omega_flag, 0);
-    ASSERT_EQ(lmp->atom->torque_flag, 0);
-    ASSERT_EQ(lmp->atom->angmom_flag, 0);
-    ASSERT_EQ(lmp->atom->vfrac_flag, 0);
-    ASSERT_EQ(lmp->atom->spin_flag, 0);
-    ASSERT_EQ(lmp->atom->eradius_flag, 0);
-    ASSERT_EQ(lmp->atom->ervel_flag, 0);
-    ASSERT_EQ(lmp->atom->erforce_flag, 0);
-    ASSERT_EQ(lmp->atom->cs_flag, 0);
-    ASSERT_EQ(lmp->atom->csforce_flag, 0);
-    ASSERT_EQ(lmp->atom->vforce_flag, 0);
-    ASSERT_EQ(lmp->atom->ervelforce_flag, 0);
-    ASSERT_EQ(lmp->atom->etag_flag, 0);
-    ASSERT_EQ(lmp->atom->rho_flag, 0);
-    ASSERT_EQ(lmp->atom->esph_flag, 0);
-    ASSERT_EQ(lmp->atom->cv_flag, 0);
-    ASSERT_EQ(lmp->atom->vest_flag, 0);
-    ASSERT_EQ(lmp->atom->dpd_flag, 0);
-    ASSERT_EQ(lmp->atom->edpd_flag, 0);
-    ASSERT_EQ(lmp->atom->tdpd_flag, 0);
-    ASSERT_EQ(lmp->atom->mesont_flag, 0);
-    ASSERT_EQ(lmp->atom->sp_flag, 0);
-    ASSERT_EQ(lmp->atom->x0_flag, 0);
-    ASSERT_EQ(lmp->atom->smd_flag, 0);
-    ASSERT_EQ(lmp->atom->damage_flag, 0);
-    ASSERT_EQ(lmp->atom->contact_radius_flag, 0);
-    ASSERT_EQ(lmp->atom->smd_data_9_flag, 0);
-    ASSERT_EQ(lmp->atom->smd_stress_flag, 0);
-    ASSERT_EQ(lmp->atom->eff_plastic_strain_flag, 0);
-    ASSERT_EQ(lmp->atom->eff_plastic_strain_rate_flag, 0);
-    ASSERT_EQ(lmp->atom->pdscale, 1.0);
 
-    ASSERT_NE(lmp->atom->tag, nullptr);
-    ASSERT_NE(lmp->atom->type, nullptr);
-    ASSERT_NE(lmp->atom->mask, nullptr);
-    ASSERT_NE(lmp->atom->image, nullptr);
-    ASSERT_NE(lmp->atom->x, nullptr);
-    ASSERT_NE(lmp->atom->v, nullptr);
-    ASSERT_NE(lmp->atom->f, nullptr);
+    ASSERT_EQ(lmp->atom->q_flag, 0);
     ASSERT_EQ(lmp->atom->q, nullptr);
-    ASSERT_EQ(lmp->atom->mu, nullptr);
-    ASSERT_EQ(lmp->atom->omega, nullptr);
-    ASSERT_EQ(lmp->atom->angmom, nullptr);
-    ASSERT_EQ(lmp->atom->torque, nullptr);
-    ASSERT_EQ(lmp->atom->radius, nullptr);
-    ASSERT_EQ(lmp->atom->rmass, nullptr);
-    ASSERT_EQ(lmp->atom->ellipsoid, nullptr);
-    ASSERT_EQ(lmp->atom->line, nullptr);
-    ASSERT_EQ(lmp->atom->tri, nullptr);
-    ASSERT_EQ(lmp->atom->body, nullptr);
-    ASSERT_EQ(lmp->atom->molecule, nullptr);
-    ASSERT_EQ(lmp->atom->molindex, nullptr);
-    ASSERT_EQ(lmp->atom->molatom, nullptr);
-    ASSERT_EQ(lmp->atom->num_bond, nullptr);
-    ASSERT_EQ(lmp->atom->bond_type, nullptr);
-    ASSERT_EQ(lmp->atom->bond_atom, nullptr);
-    ASSERT_EQ(lmp->atom->num_angle, nullptr);
-    ASSERT_EQ(lmp->atom->angle_type, nullptr);
-    ASSERT_EQ(lmp->atom->angle_atom1, nullptr);
-    ASSERT_EQ(lmp->atom->angle_atom2, nullptr);
-    ASSERT_EQ(lmp->atom->angle_atom3, nullptr);
-    ASSERT_EQ(lmp->atom->num_dihedral, nullptr);
-    ASSERT_EQ(lmp->atom->dihedral_type, nullptr);
-    ASSERT_EQ(lmp->atom->dihedral_atom1, nullptr);
-    ASSERT_EQ(lmp->atom->dihedral_atom2, nullptr);
-    ASSERT_EQ(lmp->atom->dihedral_atom3, nullptr);
-    ASSERT_EQ(lmp->atom->dihedral_atom4, nullptr);
-    ASSERT_EQ(lmp->atom->num_improper, nullptr);
-    ASSERT_EQ(lmp->atom->improper_type, nullptr);
-    ASSERT_EQ(lmp->atom->improper_atom1, nullptr);
-    ASSERT_EQ(lmp->atom->improper_atom2, nullptr);
-    ASSERT_EQ(lmp->atom->improper_atom3, nullptr);
-    ASSERT_EQ(lmp->atom->improper_atom4, nullptr);
-    ASSERT_EQ(lmp->atom->maxspecial, 1);
-    ASSERT_EQ(lmp->atom->nspecial, nullptr);
-    ASSERT_EQ(lmp->atom->special, nullptr);
-    ASSERT_EQ(lmp->atom->vfrac, nullptr);
-    ASSERT_EQ(lmp->atom->s0, nullptr);
-    ASSERT_EQ(lmp->atom->x0, nullptr);
-    ASSERT_EQ(lmp->atom->sp, nullptr);
-    ASSERT_EQ(lmp->atom->fm, nullptr);
-    ASSERT_EQ(lmp->atom->fm_long, nullptr);
-    ASSERT_EQ(lmp->atom->spin, nullptr);
-    ASSERT_EQ(lmp->atom->eradius, nullptr);
-    ASSERT_EQ(lmp->atom->ervel, nullptr);
-    ASSERT_EQ(lmp->atom->erforce, nullptr);
-    ASSERT_EQ(lmp->atom->ervelforce, nullptr);
-    ASSERT_EQ(lmp->atom->cs, nullptr);
-    ASSERT_EQ(lmp->atom->csforce, nullptr);
-    ASSERT_EQ(lmp->atom->vforce, nullptr);
-    ASSERT_EQ(lmp->atom->etag, nullptr);
-    ASSERT_EQ(lmp->atom->uCond, nullptr);
-    ASSERT_EQ(lmp->atom->uMech, nullptr);
-    ASSERT_EQ(lmp->atom->uChem, nullptr);
-    ASSERT_EQ(lmp->atom->uCG, nullptr);
-    ASSERT_EQ(lmp->atom->uCGnew, nullptr);
-    ASSERT_EQ(lmp->atom->duChem, nullptr);
-    ASSERT_EQ(lmp->atom->dpdTheta, nullptr);
-    ASSERT_EQ(lmp->atom->cc, nullptr);
-    ASSERT_EQ(lmp->atom->cc_flux, nullptr);
-    ASSERT_EQ(lmp->atom->edpd_temp, nullptr);
-    ASSERT_EQ(lmp->atom->edpd_flux, nullptr);
-    ASSERT_EQ(lmp->atom->edpd_cv, nullptr);
-    ASSERT_EQ(lmp->atom->length, nullptr);
-    ASSERT_EQ(lmp->atom->buckling, nullptr);
-    ASSERT_EQ(lmp->atom->bond_nt, nullptr);
-    ASSERT_EQ(lmp->atom->contact_radius, nullptr);
-    ASSERT_EQ(lmp->atom->smd_data_9, nullptr);
-    ASSERT_EQ(lmp->atom->smd_stress, nullptr);
-    ASSERT_EQ(lmp->atom->eff_plastic_strain, nullptr);
-    ASSERT_EQ(lmp->atom->eff_plastic_strain_rate, nullptr);
-    ASSERT_EQ(lmp->atom->damage, nullptr);
-    ASSERT_EQ(lmp->atom->rho, nullptr);
-    ASSERT_EQ(lmp->atom->drho, nullptr);
-    ASSERT_EQ(lmp->atom->esph, nullptr);
-    ASSERT_EQ(lmp->atom->desph, nullptr);
-    ASSERT_EQ(lmp->atom->cv, nullptr);
-    ASSERT_EQ(lmp->atom->vest, nullptr);
-    ASSERT_EQ(lmp->atom->nmolecule, 0);
-    ASSERT_EQ(lmp->atom->molecules, nullptr);
-    ASSERT_EQ(lmp->atom->nivector, 0);
-    ASSERT_EQ(lmp->atom->ndvector, 0);
-    ASSERT_EQ(lmp->atom->iname, nullptr);
-    ASSERT_EQ(lmp->atom->dname, nullptr);
-    ASSERT_EQ(lmp->atom->mass, nullptr);
-    ASSERT_EQ(lmp->atom->mass_setflag, nullptr);
-    ASSERT_EQ(lmp->atom->nextra_grow, 0);
-    ASSERT_EQ(lmp->atom->nextra_restart, 0);
-    ASSERT_EQ(lmp->atom->nextra_border, 0);
-    ASSERT_EQ(lmp->atom->nextra_grow_max, 0);
-    ASSERT_EQ(lmp->atom->nextra_restart_max, 0);
-    ASSERT_EQ(lmp->atom->nextra_border_max, 0);
-    ASSERT_EQ(lmp->atom->nextra_store, 0);
-    ASSERT_EQ(lmp->atom->extra_grow, nullptr);
-    ASSERT_EQ(lmp->atom->extra_restart, nullptr);
-    ASSERT_EQ(lmp->atom->extra_border, nullptr);
-    ASSERT_EQ(lmp->atom->extra, nullptr);
-    ASSERT_EQ(lmp->atom->sametag, nullptr);
-    ASSERT_EQ(lmp->atom->map_style, 0);
-    ASSERT_EQ(lmp->atom->map_user, 0);
-    ASSERT_EQ(lmp->atom->map_tag_max, -1);
 
     if (!verbose) ::testing::internal::CaptureStdout();
     lmp->input->one("atom_modify map hash");
@@ -469,6 +299,7 @@ TEST_F(AtomStyleTest, atomic)
     ASSERT_EQ(lmp->atom->map_user, 2);
     ASSERT_EQ(lmp->atom->map_tag_max, 4);
     if (!verbose) ::testing::internal::CaptureStdout();
+    lmp->input->one("pair_coeff * *");
     lmp->input->one("write_data test_atom_styles.data nocoeff");
     lmp->input->one("clear");
     lmp->input->one("atom_style atomic");
@@ -489,30 +320,30 @@ TEST_F(AtomStyleTest, atomic)
 
     double **x = lmp->atom->x;
     double **v = lmp->atom->v;
-    ASSERT_DOUBLE_EQ(x[0][0],-2.0);
-    ASSERT_DOUBLE_EQ(x[0][1],2.0);
-    ASSERT_DOUBLE_EQ(x[0][2],0.1);
-    ASSERT_DOUBLE_EQ(x[1][0],-2.0);
-    ASSERT_DOUBLE_EQ(x[1][1],-2.0);
-    ASSERT_DOUBLE_EQ(x[1][2],-0.1);
-    ASSERT_DOUBLE_EQ(x[2][0],2.0);
-    ASSERT_DOUBLE_EQ(x[2][1],2.0);
-    ASSERT_DOUBLE_EQ(x[2][2],-0.1);
-    ASSERT_DOUBLE_EQ(x[3][0],2.0);
-    ASSERT_DOUBLE_EQ(x[3][1],-2.0);
-    ASSERT_DOUBLE_EQ(x[3][2],0.1);
-    ASSERT_DOUBLE_EQ(v[0][0],0.0);
-    ASSERT_DOUBLE_EQ(v[0][1],0.0);
-    ASSERT_DOUBLE_EQ(v[0][2],0.0);
-    ASSERT_DOUBLE_EQ(v[1][0],0.0);
-    ASSERT_DOUBLE_EQ(v[1][1],0.0);
-    ASSERT_DOUBLE_EQ(v[1][2],0.0);
-    ASSERT_DOUBLE_EQ(v[2][0],0.0);
-    ASSERT_DOUBLE_EQ(v[2][1],0.0);
-    ASSERT_DOUBLE_EQ(v[2][2],0.0);
-    ASSERT_DOUBLE_EQ(v[3][0],0.0);
-    ASSERT_DOUBLE_EQ(v[3][1],0.0);
-    ASSERT_DOUBLE_EQ(v[3][2],0.0);
+    ASSERT_DOUBLE_EQ(x[0][0], -2.0);
+    ASSERT_DOUBLE_EQ(x[0][1], 2.0);
+    ASSERT_DOUBLE_EQ(x[0][2], 0.1);
+    ASSERT_DOUBLE_EQ(x[1][0], -2.0);
+    ASSERT_DOUBLE_EQ(x[1][1], -2.0);
+    ASSERT_DOUBLE_EQ(x[1][2], -0.1);
+    ASSERT_DOUBLE_EQ(x[2][0], 2.0);
+    ASSERT_DOUBLE_EQ(x[2][1], 2.0);
+    ASSERT_DOUBLE_EQ(x[2][2], -0.1);
+    ASSERT_DOUBLE_EQ(x[3][0], 2.0);
+    ASSERT_DOUBLE_EQ(x[3][1], -2.0);
+    ASSERT_DOUBLE_EQ(x[3][2], 0.1);
+    ASSERT_DOUBLE_EQ(v[0][0], 0.0);
+    ASSERT_DOUBLE_EQ(v[0][1], 0.0);
+    ASSERT_DOUBLE_EQ(v[0][2], 0.0);
+    ASSERT_DOUBLE_EQ(v[1][0], 0.0);
+    ASSERT_DOUBLE_EQ(v[1][1], 0.0);
+    ASSERT_DOUBLE_EQ(v[1][2], 0.0);
+    ASSERT_DOUBLE_EQ(v[2][0], 0.0);
+    ASSERT_DOUBLE_EQ(v[2][1], 0.0);
+    ASSERT_DOUBLE_EQ(v[2][2], 0.0);
+    ASSERT_DOUBLE_EQ(v[3][0], 0.0);
+    ASSERT_DOUBLE_EQ(v[3][1], 0.0);
+    ASSERT_DOUBLE_EQ(v[3][2], 0.0);
 
     ASSERT_DOUBLE_EQ(lmp->atom->mass[1], 4.0);
     ASSERT_DOUBLE_EQ(lmp->atom->mass[2], 2.4);
@@ -521,6 +352,54 @@ TEST_F(AtomStyleTest, atomic)
     ASSERT_EQ(lmp->atom->map_style, 1);
     ASSERT_EQ(lmp->atom->map_user, 1);
     ASSERT_EQ(lmp->atom->map_tag_max, 4);
+    ASSERT_EQ(lmp->atom->tag_consecutive(), 1);
+
+    if (!verbose) ::testing::internal::CaptureStdout();
+    lmp->input->one("pair_coeff * *");
+    lmp->input->one("group two id 2:4:2");
+    lmp->input->one("delete_atoms group two compress no");
+    lmp->input->one("write_restart test_atom_styles.restart");
+    lmp->input->one("clear");
+    lmp->input->one("read_restart test_atom_styles.restart");
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+    ASSERT_THAT(std::string(lmp->atom->atom_style), Eq("atomic"));
+    ASSERT_NE(lmp->atom->avec, nullptr);
+    ASSERT_EQ(lmp->atom->natoms, 2);
+    ASSERT_EQ(lmp->atom->nlocal, 2);
+    ASSERT_EQ(lmp->atom->nghost, 0);
+    ASSERT_NE(lmp->atom->nmax, -1);
+    ASSERT_EQ(lmp->atom->tag_enable, 1);
+    ASSERT_EQ(lmp->atom->molecular, 0);
+    ASSERT_EQ(lmp->atom->ntypes, 2);
+    ASSERT_EQ(lmp->atom->tag_consecutive(), 0);
+
+    x = lmp->atom->x;
+    v = lmp->atom->v;
+    ASSERT_DOUBLE_EQ(x[0][0], -2.0);
+    ASSERT_DOUBLE_EQ(x[0][1], 2.0);
+    ASSERT_DOUBLE_EQ(x[0][2], 0.1);
+    ASSERT_DOUBLE_EQ(x[1][0], 2.0);
+    ASSERT_DOUBLE_EQ(x[1][1], 2.0);
+    ASSERT_DOUBLE_EQ(x[1][2], -0.1);
+    ASSERT_DOUBLE_EQ(v[0][0], 0.0);
+    ASSERT_DOUBLE_EQ(v[0][1], 0.0);
+    ASSERT_DOUBLE_EQ(v[0][2], 0.0);
+    ASSERT_DOUBLE_EQ(v[1][0], 0.0);
+    ASSERT_DOUBLE_EQ(v[1][1], 0.0);
+    ASSERT_DOUBLE_EQ(v[1][2], 0.0);
+
+    ASSERT_DOUBLE_EQ(lmp->atom->mass[1], 4.0);
+    ASSERT_DOUBLE_EQ(lmp->atom->mass[2], 2.4);
+    ASSERT_EQ(lmp->atom->mass_setflag[1], 1);
+    ASSERT_EQ(lmp->atom->mass_setflag[2], 1);
+    ASSERT_EQ(lmp->atom->map_style, 1);
+    ASSERT_EQ(lmp->atom->map_user, 1);
+    ASSERT_EQ(lmp->atom->map_tag_max, 3);
+    if (!verbose) ::testing::internal::CaptureStdout();
+    lmp->input->one("reset_ids");
+    if (!verbose) ::testing::internal::GetCapturedStdout();
+    ASSERT_EQ(lmp->atom->map_tag_max, 2);
+    ASSERT_EQ(lmp->atom->tag_consecutive(), 1);
 }
 
 TEST_F(AtomStyleTest, charge)