Add new analysis to calculate finite difference by drroe · Pull Request #753 · Amber-MD/cpptraj

DRR - Cpptraj: Move integration routines from DataSet_Mesh to DataSet_1D

Daniel R. Roe

committed

DRR - Cpptraj: Use forward declare.

Daniel R. Roe

committed

DRR - Cpptraj: Add some finite difference calcs

Daniel R. Roe

committed

DRR - Cpptraj: Add functions to header

Daniel R. Roe

committed

DRR - Cpptraj: Warn when incoming X mesh doesnt have the right size

Daniel R. Roe

committed

DRR - Cpptraj: Forward declare mesh

Daniel R. Roe

committed

DRR - Cpptraj: Finite difference analysis class

Daniel R. Roe

committed

DRR - Cpptraj: Add slope command. Have finite difference routines set X values directly.

Daniel R. Roe

committed

DRR - Cpptraj: Add finite difference test

Daniel R. Roe

committed

DRR - Cpptraj: Have integrate routine with cumulative sum set X values.

Daniel R. Roe

committed

DRR - Cpptraj: Slight reorganization of loop for clarity

Daniel R. Roe

committed

DRR - Cpptraj: Save final integral values to a data set; add 'intout' keyword to write that to a file.

Daniel R. Roe

committed

DRR - Cpptraj: Compare final integral value.

Daniel R. Roe

committed

DRR - Cpptraj: Forgot to actually put the test in.

Daniel R. Roe

committed

DRR - Cpptraj: Better output.

Daniel R. Roe

committed

DRR - Cpptraj: Revision bump for new slope (finite difference) analysis command and new integrate option 'intout'.

Daniel R. Roe

committed

DRR - Cpptraj: Enable slope test

Daniel R. Roe

committed

DRR - Cpptraj: Simplify help

Daniel R. Roe

committed

DRR - Cpptraj: Update manual for new slope command and new integrate command option intout (also fix up the integrate command entry in general).

Daniel R. Roe

committed

Merge branch 'master' into addslope

Daniel R. Roe

committed

DRR - Cpptraj: Remove sources to try to fix travis builds. Try to add parallel netcdf to MPI build.

Daniel R. Roe

committed

DRR - Cpptraj: Need to have the ubuntu-toolchain ppa in there.

Daniel R. Roe

committed

DRR - Cpptraj: Turns out pnetcdf not part of the toolchain

Daniel R. Roe

committed

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Add new analysis to calculate finite difference#753

Add new analysis to calculate finite difference#753
drroe merged 23 commits intoAmber-MD:masterfrom
drroe:addslope

Commits on Sep 12, 2019

DRR - Cpptraj: Move integration routines from DataSet_Mesh to DataSet_1D

DRR - Cpptraj: Use forward declare.

DRR - Cpptraj: Add some finite difference calcs

DRR - Cpptraj: Add functions to header

DRR - Cpptraj: Warn when incoming X mesh doesnt have the right size

DRR - Cpptraj: Forward declare mesh

DRR - Cpptraj: Finite difference analysis class

DRR - Cpptraj: Add slope command. Have finite difference routines set X values directly.

DRR - Cpptraj: Add finite difference test

DRR - Cpptraj: Have integrate routine with cumulative sum set X values.

DRR - Cpptraj: Slight reorganization of loop for clarity

DRR - Cpptraj: Save final integral values to a data set; add 'intout' keyword to write that to a file.

DRR - Cpptraj: Compare final integral value.

DRR - Cpptraj: Forgot to actually put the test in.

DRR - Cpptraj: Better output.

DRR - Cpptraj: Revision bump for new slope (finite difference) analysis command and new integrate option 'intout'.

DRR - Cpptraj: Enable slope test

DRR - Cpptraj: Simplify help

DRR - Cpptraj: Update manual for new slope command and new integrate command option intout (also fix up the integrate command entry in general).

Merge branch 'master' into addslope

DRR - Cpptraj: Remove sources to try to fix travis builds. Try to add parallel netcdf to MPI build.

DRR - Cpptraj: Need to have the ubuntu-toolchain ppa in there.

DRR - Cpptraj: Turns out pnetcdf not part of the toolchain