Moved input files for tests to simulation database.

Removed three duplicate files.

Change-Id: I750ce3875d11b5ecd098c58288df9d33c926432f

diff --git a/src/programs/mdrun/tests/spc-and-methanol.gro b/src/programs/mdrun/tests/spc-and-methanol.gro
deleted file mode 100644 (file)
index 4e937af..0000000
--- a/src/programs/mdrun/tests/spc-and-methanol.gro
+++ /dev/null
@@ -1,9 +0,0 @@
-
- 6
-    1MeOH   Me1    1   1.970   1.460   1.209 -0.8587 -0.1344 -0.0643
-    1MeOH    O2    2   1.978   1.415   1.082  0.0623 -0.1787  0.0036
-    1MeOH    H3    3   1.905   1.460   1.030 -0.5020 -0.9564  0.0997
-    2SOL     OW    4   1.555   1.511   0.703   0.869   1.245   1.665
-    2SOL    HW1    5   1.498   1.495   0.784   0.169   0.275   1.565
-    2SOL    HW2    6   1.496   1.521   0.623   0.269   2.275   1.465
-   3.01000   3.01000   3.01000

diff --git a/src/programs/mdrun/tests/spc-and-methanol.ndx b/src/programs/mdrun/tests/spc-and-methanol.ndx
deleted file mode 100644 (file)
index d59ec6d..0000000
--- a/src/programs/mdrun/tests/spc-and-methanol.ndx
+++ /dev/null
@@ -1,6 +0,0 @@
-[ System ]
-   1    2    3    4    5   6
-[ Methanol ]
-   1    2    3
-[ SOL ]
-   4    5    6

diff --git a/src/programs/mdrun/tests/spc-and-methanol.top b/src/programs/mdrun/tests/spc-and-methanol.top
deleted file mode 100644 (file)
index 7f78ad6..0000000
--- a/src/programs/mdrun/tests/spc-and-methanol.top
+++ /dev/null
@@ -1,12 +0,0 @@
-#include "gromos43a1.ff/forcefield.itp"
-#include "gromos43a1.ff/methanol.itp"
-#include "gromos43a1.ff/spc.itp"
-
-[ system ]
-; Name
-spc-and-methanol
-
-[ molecules ]
-; Compound  #mols
-Methanol    1
-SOL         1

diff --git a/src/programs/mdrun/tests/1quantum.ndx b/src/testutils/simulationdatabase/1quantum.ndx
similarity index 100%
rename from src/programs/mdrun/tests/1quantum.ndx
rename to src/testutils/simulationdatabase/1quantum.ndx

diff --git a/src/programs/mdrun/tests/2quantum.ndx b/src/testutils/simulationdatabase/2quantum.ndx
similarity index 100%
rename from src/programs/mdrun/tests/2quantum.ndx
rename to src/testutils/simulationdatabase/2quantum.ndx

diff --git a/src/programs/mdrun/tests/4water.gro b/src/testutils/simulationdatabase/4water.gro
similarity index 100%
rename from src/programs/mdrun/tests/4water.gro
rename to src/testutils/simulationdatabase/4water.gro

diff --git a/src/programs/mdrun/tests/4water.top b/src/testutils/simulationdatabase/4water.top
similarity index 100%
rename from src/programs/mdrun/tests/4water.top
rename to src/testutils/simulationdatabase/4water.top

diff --git a/src/programs/mdrun/tests/OctaneSandwich.gro b/src/testutils/simulationdatabase/OctaneSandwich.gro
similarity index 100%
rename from src/programs/mdrun/tests/OctaneSandwich.gro
rename to src/testutils/simulationdatabase/OctaneSandwich.gro

diff --git a/src/programs/mdrun/tests/OctaneSandwich.ndx b/src/testutils/simulationdatabase/OctaneSandwich.ndx
similarity index 100%
rename from src/programs/mdrun/tests/OctaneSandwich.ndx
rename to src/testutils/simulationdatabase/OctaneSandwich.ndx

diff --git a/src/programs/mdrun/tests/OctaneSandwich.top b/src/testutils/simulationdatabase/OctaneSandwich.top
similarity index 100%
rename from src/programs/mdrun/tests/OctaneSandwich.top
rename to src/testutils/simulationdatabase/OctaneSandwich.top

diff --git a/src/programs/mdrun/tests/ala.gro b/src/testutils/simulationdatabase/ala.gro
similarity index 100%
rename from src/programs/mdrun/tests/ala.gro
rename to src/testutils/simulationdatabase/ala.gro

diff --git a/src/programs/mdrun/tests/ala.ndx b/src/testutils/simulationdatabase/ala.ndx
similarity index 100%
rename from src/programs/mdrun/tests/ala.ndx
rename to src/testutils/simulationdatabase/ala.ndx

diff --git a/src/programs/mdrun/tests/ala.top b/src/testutils/simulationdatabase/ala.top
similarity index 100%
rename from src/programs/mdrun/tests/ala.top
rename to src/testutils/simulationdatabase/ala.top

diff --git a/src/programs/mdrun/tests/alanine_vsite.itp b/src/testutils/simulationdatabase/alanine_vsite.itp
similarity index 100%
rename from src/programs/mdrun/tests/alanine_vsite.itp
rename to src/testutils/simulationdatabase/alanine_vsite.itp

diff --git a/src/programs/mdrun/tests/alanine_vsite_solvated.gro b/src/testutils/simulationdatabase/alanine_vsite_solvated.gro
similarity index 100%
rename from src/programs/mdrun/tests/alanine_vsite_solvated.gro
rename to src/testutils/simulationdatabase/alanine_vsite_solvated.gro

diff --git a/src/programs/mdrun/tests/alanine_vsite_solvated.ndx b/src/testutils/simulationdatabase/alanine_vsite_solvated.ndx
similarity index 100%
rename from src/programs/mdrun/tests/alanine_vsite_solvated.ndx
rename to src/testutils/simulationdatabase/alanine_vsite_solvated.ndx

diff --git a/src/programs/mdrun/tests/alanine_vsite_solvated.top b/src/testutils/simulationdatabase/alanine_vsite_solvated.top
similarity index 100%
rename from src/programs/mdrun/tests/alanine_vsite_solvated.top
rename to src/testutils/simulationdatabase/alanine_vsite_solvated.top

diff --git a/src/programs/mdrun/tests/alanine_vsite_vacuo.gro b/src/testutils/simulationdatabase/alanine_vsite_vacuo.gro
similarity index 100%
rename from src/programs/mdrun/tests/alanine_vsite_vacuo.gro
rename to src/testutils/simulationdatabase/alanine_vsite_vacuo.gro

diff --git a/src/programs/mdrun/tests/alanine_vsite_vacuo.ndx b/src/testutils/simulationdatabase/alanine_vsite_vacuo.ndx
similarity index 100%
rename from src/programs/mdrun/tests/alanine_vsite_vacuo.ndx
rename to src/testutils/simulationdatabase/alanine_vsite_vacuo.ndx

diff --git a/src/programs/mdrun/tests/alanine_vsite_vacuo.top b/src/testutils/simulationdatabase/alanine_vsite_vacuo.top
similarity index 100%
rename from src/programs/mdrun/tests/alanine_vsite_vacuo.top
rename to src/testutils/simulationdatabase/alanine_vsite_vacuo.top

diff --git a/src/programs/mdrun/tests/allquantum.ndx b/src/testutils/simulationdatabase/allquantum.ndx
similarity index 100%
rename from src/programs/mdrun/tests/allquantum.ndx
rename to src/testutils/simulationdatabase/allquantum.ndx

diff --git a/src/programs/mdrun/tests/argon12.gro b/src/testutils/simulationdatabase/argon12.gro
similarity index 100%
rename from src/programs/mdrun/tests/argon12.gro
rename to src/testutils/simulationdatabase/argon12.gro

diff --git a/src/programs/mdrun/tests/argon12.ndx b/src/testutils/simulationdatabase/argon12.ndx
similarity index 100%
rename from src/programs/mdrun/tests/argon12.ndx
rename to src/testutils/simulationdatabase/argon12.ndx

diff --git a/src/programs/mdrun/tests/argon12.top b/src/testutils/simulationdatabase/argon12.top
similarity index 100%
rename from src/programs/mdrun/tests/argon12.top
rename to src/testutils/simulationdatabase/argon12.top

diff --git a/src/programs/mdrun/tests/argon5832.gro b/src/testutils/simulationdatabase/argon5832.gro
similarity index 100%
rename from src/programs/mdrun/tests/argon5832.gro
rename to src/testutils/simulationdatabase/argon5832.gro

diff --git a/src/programs/mdrun/tests/argon5832.ndx b/src/testutils/simulationdatabase/argon5832.ndx
similarity index 100%
rename from src/programs/mdrun/tests/argon5832.ndx
rename to src/testutils/simulationdatabase/argon5832.ndx

diff --git a/src/programs/mdrun/tests/argon5832.top b/src/testutils/simulationdatabase/argon5832.top
similarity index 100%
rename from src/programs/mdrun/tests/argon5832.top
rename to src/testutils/simulationdatabase/argon5832.top

diff --git a/src/programs/mdrun/tests/butane1.gro b/src/testutils/simulationdatabase/butane1.gro
similarity index 100%
rename from src/programs/mdrun/tests/butane1.gro
rename to src/testutils/simulationdatabase/butane1.gro

diff --git a/src/programs/mdrun/tests/butane1.ndx b/src/testutils/simulationdatabase/butane1.ndx
similarity index 100%
rename from src/programs/mdrun/tests/butane1.ndx
rename to src/testutils/simulationdatabase/butane1.ndx

diff --git a/src/programs/mdrun/tests/butane_a0.xvg b/src/testutils/simulationdatabase/butane_a0.xvg
similarity index 100%
rename from src/programs/mdrun/tests/butane_a0.xvg
rename to src/testutils/simulationdatabase/butane_a0.xvg

diff --git a/src/programs/mdrun/tests/butane_b0.xvg b/src/testutils/simulationdatabase/butane_b0.xvg
similarity index 100%
rename from src/programs/mdrun/tests/butane_b0.xvg
rename to src/testutils/simulationdatabase/butane_b0.xvg

diff --git a/src/programs/mdrun/tests/butane_d0.xvg b/src/testutils/simulationdatabase/butane_d0.xvg
similarity index 100%
rename from src/programs/mdrun/tests/butane_d0.xvg
rename to src/testutils/simulationdatabase/butane_d0.xvg

diff --git a/src/programs/mdrun/tests/glycine_no_constraints_vacuo.gro b/src/testutils/simulationdatabase/glycine_no_constraints_vacuo.gro
similarity index 100%
rename from src/programs/mdrun/tests/glycine_no_constraints_vacuo.gro
rename to src/testutils/simulationdatabase/glycine_no_constraints_vacuo.gro

diff --git a/src/programs/mdrun/tests/glycine_no_constraints_vacuo.ndx b/src/testutils/simulationdatabase/glycine_no_constraints_vacuo.ndx
similarity index 100%
rename from src/programs/mdrun/tests/glycine_no_constraints_vacuo.ndx
rename to src/testutils/simulationdatabase/glycine_no_constraints_vacuo.ndx

diff --git a/src/programs/mdrun/tests/glycine_no_constraints_vacuo.top b/src/testutils/simulationdatabase/glycine_no_constraints_vacuo.top
similarity index 100%
rename from src/programs/mdrun/tests/glycine_no_constraints_vacuo.top
rename to src/testutils/simulationdatabase/glycine_no_constraints_vacuo.top

diff --git a/src/programs/mdrun/tests/glycine_vacuo.gro b/src/testutils/simulationdatabase/glycine_vacuo.gro
similarity index 100%
rename from src/programs/mdrun/tests/glycine_vacuo.gro
rename to src/testutils/simulationdatabase/glycine_vacuo.gro

diff --git a/src/programs/mdrun/tests/glycine_vacuo.itp b/src/testutils/simulationdatabase/glycine_vacuo.itp
similarity index 100%
rename from src/programs/mdrun/tests/glycine_vacuo.itp
rename to src/testutils/simulationdatabase/glycine_vacuo.itp

diff --git a/src/programs/mdrun/tests/glycine_vacuo.ndx b/src/testutils/simulationdatabase/glycine_vacuo.ndx
similarity index 100%
rename from src/programs/mdrun/tests/glycine_vacuo.ndx
rename to src/testutils/simulationdatabase/glycine_vacuo.ndx

diff --git a/src/programs/mdrun/tests/glycine_vacuo.top b/src/testutils/simulationdatabase/glycine_vacuo.top
similarity index 100%
rename from src/programs/mdrun/tests/glycine_vacuo.top
rename to src/testutils/simulationdatabase/glycine_vacuo.top

diff --git a/src/programs/mdrun/tests/nonanol_vacuo.gro b/src/testutils/simulationdatabase/nonanol_vacuo.gro
similarity index 100%
rename from src/programs/mdrun/tests/nonanol_vacuo.gro
rename to src/testutils/simulationdatabase/nonanol_vacuo.gro

diff --git a/src/programs/mdrun/tests/nonanol_vacuo.ndx b/src/testutils/simulationdatabase/nonanol_vacuo.ndx
similarity index 100%
rename from src/programs/mdrun/tests/nonanol_vacuo.ndx
rename to src/testutils/simulationdatabase/nonanol_vacuo.ndx

diff --git a/src/programs/mdrun/tests/nonanol_vacuo.top b/src/testutils/simulationdatabase/nonanol_vacuo.top
similarity index 100%
rename from src/programs/mdrun/tests/nonanol_vacuo.top
rename to src/testutils/simulationdatabase/nonanol_vacuo.top

diff --git a/src/testutils/simulationdatabase/spc-and-methanol.gro b/src/testutils/simulationdatabase/spc-and-methanol.gro
index 5ad1a6e3bb7f3e6382c1a4a1d9e904afaa1c8607..11013a3a1b49c485e8f6b8f9554a1ab3817a5af2 100644 (file)
--- a/src/testutils/simulationdatabase/spc-and-methanol.gro
+++ b/src/testutils/simulationdatabase/spc-and-methanol.gro
@@ -6,4 +6,4 @@
     2SOL     OW    4   1.555   1.511   0.703   0.869   1.245   1.665
     2SOL    HW1    5   1.498   1.495   0.784   0.169   0.275   1.565
     2SOL    HW2    6   1.496   1.521   0.623   0.269   2.275   1.465
-   30.0000   30.0000   30.0000
+    3.0100    3.0100    3.0100

diff --git a/src/programs/mdrun/tests/spc2.gro b/src/testutils/simulationdatabase/spc2.gro
similarity index 100%
rename from src/programs/mdrun/tests/spc2.gro
rename to src/testutils/simulationdatabase/spc2.gro

diff --git a/src/programs/mdrun/tests/spc2.ndx b/src/testutils/simulationdatabase/spc2.ndx
similarity index 100%
rename from src/programs/mdrun/tests/spc2.ndx
rename to src/testutils/simulationdatabase/spc2.ndx

diff --git a/src/programs/mdrun/tests/spc2.top b/src/testutils/simulationdatabase/spc2.top
similarity index 100%
rename from src/programs/mdrun/tests/spc2.top
rename to src/testutils/simulationdatabase/spc2.top

diff --git a/src/programs/mdrun/tests/spc2.trr b/src/testutils/simulationdatabase/spc2.trr
similarity index 100%
rename from src/programs/mdrun/tests/spc2.trr
rename to src/testutils/simulationdatabase/spc2.trr

diff --git a/src/programs/mdrun/tests/spc216.gro b/src/testutils/simulationdatabase/spc216.gro
similarity index 100%
rename from src/programs/mdrun/tests/spc216.gro
rename to src/testutils/simulationdatabase/spc216.gro

diff --git a/src/programs/mdrun/tests/spc216.ndx b/src/testutils/simulationdatabase/spc216.ndx
similarity index 100%
rename from src/programs/mdrun/tests/spc216.ndx
rename to src/testutils/simulationdatabase/spc216.ndx

diff --git a/src/programs/mdrun/tests/spc216.top b/src/testutils/simulationdatabase/spc216.top
similarity index 100%
rename from src/programs/mdrun/tests/spc216.top
rename to src/testutils/simulationdatabase/spc216.top

diff --git a/src/programs/mdrun/tests/spc216_with_methane.gro b/src/testutils/simulationdatabase/spc216_with_methane.gro
similarity index 100%
rename from src/programs/mdrun/tests/spc216_with_methane.gro
rename to src/testutils/simulationdatabase/spc216_with_methane.gro

diff --git a/src/programs/mdrun/tests/spc216_with_methane.top b/src/testutils/simulationdatabase/spc216_with_methane.top
similarity index 100%
rename from src/programs/mdrun/tests/spc216_with_methane.top
rename to src/testutils/simulationdatabase/spc216_with_methane.top

diff --git a/src/programs/mdrun/tests/spc2_and_vacuum.gro b/src/testutils/simulationdatabase/spc2_and_vacuum.gro
similarity index 100%
rename from src/programs/mdrun/tests/spc2_and_vacuum.gro
rename to src/testutils/simulationdatabase/spc2_and_vacuum.gro

diff --git a/src/programs/mdrun/tests/spc5.gro b/src/testutils/simulationdatabase/spc5.gro
similarity index 100%
rename from src/programs/mdrun/tests/spc5.gro
rename to src/testutils/simulationdatabase/spc5.gro

diff --git a/src/programs/mdrun/tests/spc5.ndx b/src/testutils/simulationdatabase/spc5.ndx
similarity index 100%
rename from src/programs/mdrun/tests/spc5.ndx
rename to src/testutils/simulationdatabase/spc5.ndx

diff --git a/src/programs/mdrun/tests/spc5.top b/src/testutils/simulationdatabase/spc5.top
similarity index 100%
rename from src/programs/mdrun/tests/spc5.top
rename to src/testutils/simulationdatabase/spc5.top