From: Rossen Apostolov Date: Thu, 20 Feb 2014 15:48:29 +0000 (+0100) Subject: Removed .itp files from top level directory. X-Git-Url: http://biod.pnpi.spb.ru/gitweb/?a=commitdiff_plain;h=acf2c438d2c8ad020d3842454cca99fa4943ab16;p=alexxy%2Fgromacs.git Removed .itp files from top level directory. There is no need for these files, the water models should be included from the corresponding .ff directory. Since many users are likely to still use those files, an error message is printed. Also re-added ions.itp and treated it similarly. Also update an integration test that was using a one of the top-level water .itp files that is now removed. Change-Id: I599e203329340587afa7fc5efced485d09b9ce1c --- diff --git a/share/top/ffG43a1.itp b/share/top/ffG43a1.itp index 2cef2aa142..60466ba4f3 100644 --- a/share/top/ffG43a1.itp +++ b/share/top/ffG43a1.itp @@ -1,3 +1 @@ -; This file is for backward compatibility only. -; Please directly include the file below in your .top file. -#include "gromos43a1.ff/forcefield.itp" +#error This top-level .itp file has been removed. Edit your topology to include it from your force field directory instead, e.g. "gromos43a1.ff/forcefield.itp" diff --git a/share/top/ffG43a2.itp b/share/top/ffG43a2.itp index 91e62b8eb7..5187634814 100644 --- a/share/top/ffG43a2.itp +++ b/share/top/ffG43a2.itp @@ -1,3 +1 @@ -; This file is for backward compatibility only. -; Please directly include the file below in your .top file. -#include "gromos43a2.ff/forcefield.itp" +#error This top-level .itp file has been removed. Edit your topology to include it from your force field directory instead, e.g. "gromos43a2.ff/forcefield.itp" etc. diff --git a/share/top/ffG45a3.itp b/share/top/ffG45a3.itp index 0dd86eb7d5..6399df5ce4 100644 --- a/share/top/ffG45a3.itp +++ b/share/top/ffG45a3.itp @@ -1,3 +1 @@ -; This file is for backward compatibility only. -; Please directly include the file below in your .top file. -#include "gromos45a3.ff/forcefield.itp" +#error This top-level .itp file has been removed. Edit your topology to include it from your force field directory instead, e.g. "gromos45a3.ff/forcefield.itp" diff --git a/share/top/ffG53a5.itp b/share/top/ffG53a5.itp index 76edfb4cff..1a817517dc 100644 --- a/share/top/ffG53a5.itp +++ b/share/top/ffG53a5.itp @@ -1,3 +1 @@ -; This file is for backward compatibility only. -; Please directly include the file below in your .top file. -#include "gromos53a5.ff/forcefield.itp" +#error This top-level .itp file has been removed. Edit your topology to include it from your force field directory instead, e.g. "gromos53a5.ff/forcefield.itp" etc. diff --git a/share/top/ffG53a6.itp b/share/top/ffG53a6.itp index f51cc46985..bfe1c73e1f 100644 --- a/share/top/ffG53a6.itp +++ b/share/top/ffG53a6.itp @@ -1,3 +1 @@ -; This file is for backward compatibility only. -; Please directly include the file below in your .top file. -#include "gromos53a6.ff/forcefield.itp" +#error This top-level .itp file has been removed. Edit your topology to include it from your force field directory instead, e.g. "gromos53a6.ff/forcefield.itp" diff --git a/share/top/ffoplsaa.itp b/share/top/ffoplsaa.itp index bfa5abc56b..eb0e90dd93 100644 --- a/share/top/ffoplsaa.itp +++ b/share/top/ffoplsaa.itp @@ -1,3 +1 @@ -; This file is for backward compatibility only. -; Please directly include the file below in your .top file. -#include "oplsaa.ff/forcefield.itp" +#error This top-level .itp file has been removed. Edit your topology to include it from your force field directory instead, e.g. "oplsaa.ff/forcefield.itp" etc. diff --git a/share/top/flexspc.itp b/share/top/flexspc.itp index 974163eb28..6a6bfc2581 100644 --- a/share/top/flexspc.itp +++ b/share/top/flexspc.itp @@ -1,2 +1 @@ -#define FLEXIBLE -#include "spc.itp" +#error This top-level .itp file has been removed. Edit your topology to include it from your force field directory instead, e.g. "oplsaa.ff/spc.itp", "gromos43a1.ff/forcefield.itp" etc. diff --git a/share/top/flexspce.itp b/share/top/flexspce.itp index 16e6ac4476..83fc2aa49a 100644 --- a/share/top/flexspce.itp +++ b/share/top/flexspce.itp @@ -1,2 +1 @@ -#define FLEXIBLE -#include "spce.itp" +#error This top-level .itp file has been removed. Edit your topology to include it from your force field directory instead, e.g. "#define FLEXIBLE" and "oplsaa.ff/spce.itp" diff --git a/share/top/ions.itp b/share/top/ions.itp new file mode 100644 index 0000000000..ef74f2330a --- /dev/null +++ b/share/top/ions.itp @@ -0,0 +1 @@ +#error This top-level .itp file has been removed. Edit your topology to include it from your force field directory instead, e.g. "oplsaa.ff/ions.itp" diff --git a/share/top/spc.itp b/share/top/spc.itp index 903058f733..e4c66e97e7 100644 --- a/share/top/spc.itp +++ b/share/top/spc.itp @@ -1,11 +1 @@ -; This file is for backward compatibility only. -; Please directly include the spc.itp file from your force field directory. -#ifdef _FF_GROMACS -#include "gmx.ff/spc.itp" -#endif -#ifdef _FF_GROMOS96 -#include "gromos43a1.ff/spc.itp" -#endif -#ifdef _FF_OPLS -#include "oplsaa.ff/spc.itp" -#endif +#error This top-level .itp file has been removed. Edit your topology to include it from your force field directory instead, e.g. "oplsaa.ff/spc.itp" diff --git a/share/top/spce.itp b/share/top/spce.itp index c349f99bec..13bd9ee579 100644 --- a/share/top/spce.itp +++ b/share/top/spce.itp @@ -1,11 +1 @@ -; This file is for backward compatibility only. -; Please directly include the spce.itp file from your force field directory. -#ifdef _FF_GROMACS -#include "gmx.ff/spce.itp" -#endif -#ifdef _FF_GROMOS96 -#include "gromos43a1.ff/spce.itp" -#endif -#ifdef _FF_OPLS -#include "oplsaa.ff/spce.itp" -#endif +#error This top-level .itp file has been removed. Edit your topology to include it from your force field directory instead, e.g. "oplsaa.ff/spce.itp" diff --git a/share/top/tip3p.itp b/share/top/tip3p.itp index 6a2e2bc6e1..8bab75ed21 100644 --- a/share/top/tip3p.itp +++ b/share/top/tip3p.itp @@ -1,11 +1 @@ -; This file is for backward compatibility only. -; Please directly include the tip3p.itp file from your force field directory. -#ifdef _FF_GROMACS -#include "gmx.ff/tip3p.itp" -#endif -#ifdef _FF_GROMOS96 -#include "gromos43a1.ff/tip3p.itp" -#endif -#ifdef _FF_OPLS -#include "oplsaa.ff/tip3p.itp" -#endif +#error This top-level .itp file has been removed. Edit your topology to include it from your force field directory instead, e.g. "oplsaa.ff/tip3p.itp" diff --git a/share/top/tip4p.itp b/share/top/tip4p.itp index 51fcb98a74..d22bfebaf5 100644 --- a/share/top/tip4p.itp +++ b/share/top/tip4p.itp @@ -1,11 +1 @@ -; This file is for backward compatibility only. -; Please directly include the tip4p.itp file from your force field directory. -#ifdef _FF_GROMACS -#include "gmx.ff/tip4p.itp" -#endif -#ifdef _FF_GROMOS96 -#include "gromos43a1.ff/tip4p.itp" -#endif -#ifdef _FF_OPLS -#include "oplsaa.ff/tip4p.itp" -#endif +#error This top-level .itp file has been removed. Edit your topology to include it from your force field directory instead, e.g. "oplsaa.ff/tip4p.itp" diff --git a/src/programs/mdrun/tests/spc2.top b/src/programs/mdrun/tests/spc2.top index 1c822cff8b..bee9b5da1a 100644 --- a/src/programs/mdrun/tests/spc2.top +++ b/src/programs/mdrun/tests/spc2.top @@ -1,7 +1,7 @@ #include "oplsaa.ff/forcefield.itp" ; Include water topology -#include "tip3p.itp" +#include "oplsaa.ff/tip3p.itp" [ system ] ; Name