From 30d15b9b2274010159db50ef29176e39d7956a65 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sun, 28 Feb 2021 11:59:17 -0500 Subject: [PATCH] test for extract parameters in unit tests --- unittest/force-styles/tests/mol-pair-buck_coul_cut.yaml | 4 +++- unittest/force-styles/tests/mol-pair-buck_coul_long.yaml | 4 +++- unittest/force-styles/tests/mol-pair-buck_coul_msm.yaml | 4 +++- unittest/force-styles/tests/mol-pair-buck_coul_msm_table.yaml | 4 +++- unittest/force-styles/tests/mol-pair-buck_coul_table.yaml | 4 +++- 5 files changed, 15 insertions(+), 5 deletions(-) diff --git a/unittest/force-styles/tests/mol-pair-buck_coul_cut.yaml b/unittest/force-styles/tests/mol-pair-buck_coul_cut.yaml index 928473176d..da5850b91c 100644 --- a/unittest/force-styles/tests/mol-pair-buck_coul_cut.yaml +++ b/unittest/force-styles/tests/mol-pair-buck_coul_cut.yaml @@ -25,7 +25,9 @@ pair_coeff: ! | 4 4 127198.698386798 0.207005479340455 37.2289658745028 4 5 127198.698386798 0.207005479340455 37.2289658745028 5 5 127198.698386798 0.207005479340455 37.2289658745028 -extract: ! "" +extract: | + a 2 + c 2 natoms: 29 init_vdwl: 143.749538808172 init_coul: -127.494586297384 diff --git a/unittest/force-styles/tests/mol-pair-buck_coul_long.yaml b/unittest/force-styles/tests/mol-pair-buck_coul_long.yaml index 07606715b8..c6271ab58e 100644 --- a/unittest/force-styles/tests/mol-pair-buck_coul_long.yaml +++ b/unittest/force-styles/tests/mol-pair-buck_coul_long.yaml @@ -30,7 +30,9 @@ pair_coeff: ! | 4 4 127198.698386798 0.207005479340455 37.2289658745028 4 5 127198.698386798 0.207005479340455 37.2289658745028 5 5 127198.698386798 0.207005479340455 37.2289658745028 -extract: ! "" +extract: | + a 2 + c 2 natoms: 29 init_vdwl: 143.749538808172 init_coul: 225.821815126925 diff --git a/unittest/force-styles/tests/mol-pair-buck_coul_msm.yaml b/unittest/force-styles/tests/mol-pair-buck_coul_msm.yaml index ca38b6369d..41e91c6a9a 100644 --- a/unittest/force-styles/tests/mol-pair-buck_coul_msm.yaml +++ b/unittest/force-styles/tests/mol-pair-buck_coul_msm.yaml @@ -32,7 +32,9 @@ pair_coeff: ! | 4 4 127198.698386798 0.207005479340455 37.2289658745028 4 5 127198.698386798 0.207005479340455 37.2289658745028 5 5 127198.698386798 0.207005479340455 37.2289658745028 -extract: ! "" +extract: | + a 2 + c 2 natoms: 29 init_vdwl: 143.749538808172 init_coul: 226.465163473713 diff --git a/unittest/force-styles/tests/mol-pair-buck_coul_msm_table.yaml b/unittest/force-styles/tests/mol-pair-buck_coul_msm_table.yaml index 24a23bb444..676aa0450a 100644 --- a/unittest/force-styles/tests/mol-pair-buck_coul_msm_table.yaml +++ b/unittest/force-styles/tests/mol-pair-buck_coul_msm_table.yaml @@ -32,7 +32,9 @@ pair_coeff: ! | 4 4 127198.698386798 0.207005479340455 37.2289658745028 4 5 127198.698386798 0.207005479340455 37.2289658745028 5 5 127198.698386798 0.207005479340455 37.2289658745028 -extract: ! "" +extract: | + a 2 + c 2 natoms: 29 init_vdwl: 143.749538808172 init_coul: 226.465163473713 diff --git a/unittest/force-styles/tests/mol-pair-buck_coul_table.yaml b/unittest/force-styles/tests/mol-pair-buck_coul_table.yaml index 5e89b1ddf7..f56810d895 100644 --- a/unittest/force-styles/tests/mol-pair-buck_coul_table.yaml +++ b/unittest/force-styles/tests/mol-pair-buck_coul_table.yaml @@ -30,7 +30,9 @@ pair_coeff: ! | 4 4 127198.698386798 0.207005479340455 37.2289658745028 4 5 127198.698386798 0.207005479340455 37.2289658745028 5 5 127198.698386798 0.207005479340455 37.2289658745028 -extract: ! "" +extract: | + a 2 + c 2 natoms: 29 init_vdwl: 143.749538808172 init_coul: 225.821851347828