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

Merge pull request #3229 from lammps/fix-adapt-angle

Browse Source 
Fix adapt angle
This commit is contained in:
Axel Kohlmeyer
2022-04-22 22:44:18 -04:00
committed by GitHub
parent aed7bafac0 fec5538d3c
commit 9be8ef09a2
23 changed files with 246 additions and 81 deletions
Download Patch File Download Diff File Expand all files Collapse all files

28
unittest/commands/test_compute_global.cpp
View File

@ -102,24 +102,24 @@ TEST_F(ComputeGlobalTest, Energy)
EXPECT_DOUBLE_EQ(get_scalar("pe1"), 24155.155261642241);
EXPECT_DOUBLE_EQ(get_scalar("pe2"), 361.37528652881286);
EXPECT_DOUBLE_EQ(get_scalar("pe3"), 0.0);
EXPECT_DOUBLE_EQ(get_scalar("pr1"), 1956948.4735454607);
EXPECT_DOUBLE_EQ(get_scalar("pr2"), 1956916.7725807722);
EXPECT_NEAR(get_scalar("pr1"), 1956948.4735454607, 0.0000000005);
EXPECT_NEAR(get_scalar("pr2"), 1956916.7725807722, 0.0000000005);
EXPECT_DOUBLE_EQ(get_scalar("pr3"), 0.0);
auto pr1 = get_vector("pr1");
auto pr2 = get_vector("pr2");
auto pr3 = get_vector("pr3");
EXPECT_DOUBLE_EQ(pr1[0], 2150600.9207200543);
EXPECT_DOUBLE_EQ(pr1[1], 1466949.7512112649);
EXPECT_DOUBLE_EQ(pr1[2], 2253294.7487050635);
EXPECT_DOUBLE_EQ(pr1[3], 856643.16926486336);
EXPECT_DOUBLE_EQ(pr1[4], 692710.86929464422);
EXPECT_DOUBLE_EQ(pr1[5], -44403.909298603547);
EXPECT_DOUBLE_EQ(pr2[0], 2150575.6989334146);
EXPECT_DOUBLE_EQ(pr2[1], 1466911.3911461537);
EXPECT_DOUBLE_EQ(pr2[2], 2253263.2276627473);
EXPECT_DOUBLE_EQ(pr2[3], 856632.34707690508);
EXPECT_DOUBLE_EQ(pr2[4], 692712.89222328411);
EXPECT_DOUBLE_EQ(pr2[5], -44399.277068014424);
EXPECT_NEAR(pr1[0], 2150600.9207200543, 0.0000000005);
EXPECT_NEAR(pr1[1], 1466949.7512112649, 0.0000000005);
EXPECT_NEAR(pr1[2], 2253294.7487050635, 0.0000000005);
EXPECT_NEAR(pr1[3], 856643.16926486336, 0.0000000005);
EXPECT_NEAR(pr1[4], 692710.86929464422, 0.0000000005);
EXPECT_NEAR(pr1[5], -44403.909298603547, 0.0000000005);
EXPECT_NEAR(pr2[0], 2150575.6989334146, 0.0000000005);
EXPECT_NEAR(pr2[1], 1466911.3911461537, 0.0000000005);
EXPECT_NEAR(pr2[2], 2253263.2276627473, 0.0000000005);
EXPECT_NEAR(pr2[3], 856632.34707690508, 0.0000000005);
EXPECT_NEAR(pr2[4], 692712.89222328411, 0.0000000005);
EXPECT_NEAR(pr2[5], -44399.277068014424, 0.0000000005);
EXPECT_DOUBLE_EQ(pr3[0], 0.0);
EXPECT_DOUBLE_EQ(pr3[1], 0.0);
EXPECT_DOUBLE_EQ(pr3[2], 0.0);

3
unittest/force-styles/tests/angle-cosine.yaml
View File

@ -16,7 +16,8 @@ angle_coeff: ! |
3 50.0
4 100.0
equilibrium: 4 3.141592653589793 3.141592653589793 3.141592653589793 3.141592653589793
extract: ! ""
extract: ! |
k 1
natoms: 29
init_energy: 1347.8670856939623
init_stress: ! |2-

4
unittest/force-styles/tests/angle-harmonic.yaml
View File

@ -16,7 +16,9 @@ angle_coeff: ! |
3 50.0 120.0
4 100.0 108.5
equilibrium: 4 1.9216075064457567 1.9373154697137058 2.0943951023931953 1.8936822384138476
extract: ! ""
extract: ! |
k 1
theta0 1
natoms: 29
init_energy: 41.53081789649104
init_stress: ! |2-

2
unittest/force-styles/tests/bond-fene.yaml
View File

@ -18,7 +18,7 @@ bond_coeff: ! |
5 450 2 0.018 1
equilibrium: 5 1.455 1.067 1.261 1.164 0.97
extract: ! |
kappa 1
k 1
r0 1
natoms: 29
init_energy: 7104.900486467235

2
unittest/force-styles/tests/bond-fene_nm.yaml
View File

@ -18,7 +18,7 @@ bond_coeff: ! |
5 450 2 0.018 1 12 6
equilibrium: 5 1.455 1.067 1.261 1.164 0.97
extract: ! |
kappa 1
k 1
r0 1
natoms: 29
init_energy: 7104.538647187164

2
unittest/force-styles/tests/bond-gromos.yaml
View File

@ -18,7 +18,7 @@ bond_coeff: ! |
5 450.0 1.0
equilibrium: 5 1.5 1.1 1.3 1.2 1
extract: ! |
kappa 1
k 1
r0 1
natoms: 29
init_energy: 33.70930417641326

2
unittest/force-styles/tests/bond-harmonic.yaml
View File

@ -18,7 +18,7 @@ bond_coeff: ! |
5 450.0 1.0
equilibrium: 5 1.5 1.1 1.3 1.2 1
extract: ! |
kappa 1
k 1
r0 1
natoms: 29
init_energy: 4.789374024601252