BioD PNPI Git Repos - alexxy/gromacs.git/commit

biod.pnpi.spb.ru / alexxy / gromacs.git / commit

author	David van der Spoel <spoel@xray.bmc.uu.se>
	Wed, 2 Jan 2019 22:11:27 +0000 (23:11 +0100)
committer	Mark Abraham <mark.j.abraham@gmail.com>
	Fri, 11 Jan 2019 08:03:23 +0000 (09:03 +0100)
commit	65e7f798485ac93c302586ce9641db8b3eb7ee54
tree	55d2c8567848d9682a94073069ffa8e791a16d20	tree \| snapshot
parent	e06162749b117777d7101f08ce0b4c7cdf50d2dc	commit \| diff

Added low-level tests for improper dihedrals.

Also first try at implementing tests of the free
energy calculations.

Part of #2034

Change-Id: Ie8f244059fcf914d860f57e5f66dc76997904638

31 files changed:

src/gromacs/listed-forces/tests/bonded.cpp		diff \| blob \| history
src/gromacs/listed-forces/tests/refdata/BondedTest_IfuncAnglesPbcNo.xml	[deleted file]	blob \| history
src/gromacs/listed-forces/tests/refdata/BondedTest_IfuncAnglesPbcXYZ.xml	[deleted file]	blob \| history
src/gromacs/listed-forces/tests/refdata/BondedTest_IfuncAnglesPbcXy.xml	[deleted file]	blob \| history
src/gromacs/listed-forces/tests/refdata/BondedTest_IfuncBondsPbcNo.xml	[deleted file]	blob \| history
src/gromacs/listed-forces/tests/refdata/BondedTest_IfuncBondsPbcXy.xml	[deleted file]	blob \| history
src/gromacs/listed-forces/tests/refdata/BondedTest_IfuncBondsPbcXyz.xml	[deleted file]	blob \| history
src/gromacs/listed-forces/tests/refdata/BondedTest_IfuncProperDihedralsPbcNo.xml	[deleted file]	blob \| history
src/gromacs/listed-forces/tests/refdata/BondedTest_IfuncProperDihedralsPbcXy.xml	[deleted file]	blob \| history
src/gromacs/listed-forces/tests/refdata/BondedTest_IfuncProperDihedralsPbcXyz.xml	[deleted file]	blob \| history
src/gromacs/listed-forces/tests/refdata/ForPbcValues_BondedTest_BondAngle_0.xml	[moved from src/gromacs/listed-forces/tests/refdata/BondedTest_BondAnglePbcNone.xml with 81% similarity]	diff \| blob \| history
src/gromacs/listed-forces/tests/refdata/ForPbcValues_BondedTest_BondAngle_1.xml	[moved from src/gromacs/listed-forces/tests/refdata/BondedTest_BondAnglePbcXy.xml with 81% similarity]	diff \| blob \| history
src/gromacs/listed-forces/tests/refdata/ForPbcValues_BondedTest_BondAngle_2.xml	[moved from src/gromacs/listed-forces/tests/refdata/BondedTest_BondAnglePbcXyz.xml with 81% similarity]	diff \| blob \| history
src/gromacs/listed-forces/tests/refdata/ForPbcValues_BondedTest_DihedralAngle_0.xml	[moved from src/gromacs/listed-forces/tests/refdata/BondedTest_DihedralAnglePbcNone.xml with 80% similarity]	diff \| blob \| history
src/gromacs/listed-forces/tests/refdata/ForPbcValues_BondedTest_DihedralAngle_1.xml	[moved from src/gromacs/listed-forces/tests/refdata/BondedTest_DihedralAnglePbcXy.xml with 80% similarity]	diff \| blob \| history
src/gromacs/listed-forces/tests/refdata/ForPbcValues_BondedTest_DihedralAngle_2.xml	[moved from src/gromacs/listed-forces/tests/refdata/BondedTest_DihedralAnglePbcXyz.xml with 80% similarity]	diff \| blob \| history
src/gromacs/listed-forces/tests/refdata/ForPbcValues_BondedTest_IfuncAngles_0.xml	[new file with mode: 0644]	blob
src/gromacs/listed-forces/tests/refdata/ForPbcValues_BondedTest_IfuncAngles_1.xml	[new file with mode: 0644]	blob
src/gromacs/listed-forces/tests/refdata/ForPbcValues_BondedTest_IfuncAngles_2.xml	[new file with mode: 0644]	blob
src/gromacs/listed-forces/tests/refdata/ForPbcValues_BondedTest_IfuncBonds_0.xml	[new file with mode: 0644]	blob
src/gromacs/listed-forces/tests/refdata/ForPbcValues_BondedTest_IfuncBonds_1.xml	[new file with mode: 0644]	blob
src/gromacs/listed-forces/tests/refdata/ForPbcValues_BondedTest_IfuncBonds_2.xml	[new file with mode: 0644]	blob
src/gromacs/listed-forces/tests/refdata/ForPbcValues_BondedTest_IfuncImproperDihedralsFEP_0.xml	[new file with mode: 0644]	blob
src/gromacs/listed-forces/tests/refdata/ForPbcValues_BondedTest_IfuncImproperDihedralsFEP_1.xml	[new file with mode: 0644]	blob
src/gromacs/listed-forces/tests/refdata/ForPbcValues_BondedTest_IfuncImproperDihedralsFEP_2.xml	[new file with mode: 0644]	blob
src/gromacs/listed-forces/tests/refdata/ForPbcValues_BondedTest_IfuncImproperDihedrals_0.xml	[new file with mode: 0644]	blob
src/gromacs/listed-forces/tests/refdata/ForPbcValues_BondedTest_IfuncImproperDihedrals_1.xml	[new file with mode: 0644]	blob
src/gromacs/listed-forces/tests/refdata/ForPbcValues_BondedTest_IfuncImproperDihedrals_2.xml	[new file with mode: 0644]	blob
src/gromacs/listed-forces/tests/refdata/ForPbcValues_BondedTest_IfuncProperDihedrals_0.xml	[new file with mode: 0644]	blob
src/gromacs/listed-forces/tests/refdata/ForPbcValues_BondedTest_IfuncProperDihedrals_1.xml	[new file with mode: 0644]	blob
src/gromacs/listed-forces/tests/refdata/ForPbcValues_BondedTest_IfuncProperDihedrals_2.xml	[new file with mode: 0644]	blob

Local GROMACS mirror with custom stuff

RSS Atom