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 2cef2aa14270e4f3bfbddabd515456c3136f07c7..60466ba4f334b78315d875fe955c8f4aafa15d8a 100644 (file)
--- 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 91e62b8eb7adeaf917a5b407b468fe577ec6dc5c..51876348147c93097f6093bee7dc62d188f004e9 100644 (file)
--- 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 0dd86eb7d5e26364cf5cb1829c63f6b3ed573506..6399df5ce420331b9ed566e39cd571157279abe4 100644 (file)
--- 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 76edfb4cff750ee60bca7d02e28c46a5d484f33d..1a817517dc6000fbb559071e460edab87fe643e0 100644 (file)
--- 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 f51cc469856750bdee5b1f0931c2efefd20559cf..bfe1c73e1fb78ddb90a220320d17353a60bc1777 100644 (file)
--- 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 bfa5abc56b201b4d84319346883c94c87e361a0a..eb0e90dd93bea1a24b8c80f0e362f60aa132c497 100644 (file)
--- 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 974163eb28e2eb59996f0c837eede8cf04cffe0f..6a6bfc25812cbb8a0a780f8ea46d433aabbea3f2 100644 (file)
--- 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 16e6ac44769d8177d0ea4cf3e8c3de29cb37ec8c..83fc2aa49aeff48ee290103dad3b50cdab08198d 100644 (file)
--- 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 (file)
index 0000000..ef74f23
--- /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 903058f733529a417371efe71c4c1f363c2911b2..e4c66e97e77af601896e27293015afc47d1b21e5 100644 (file)
--- 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 c349f99bec7f5d44eabfb0d4268e62cc320db5c0..13bd9ee579125f33ade7896462fec75151fb75eb 100644 (file)
--- 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 6a2e2bc6e1c39c387c9db9b6eb1bd27b5d868d70..8bab75ed2132569a6a66af21301544fa6445d6e9 100644 (file)
--- 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 51fcb98a74ba62318124a778f85727a6ae133e15..d22bfebaf5361c637a1d39e1a817e459845245d5 100644 (file)
--- 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 1c822cff8b3c204d00e2d64ad81c05adb328556a..bee9b5da1a33b61cb994f641d655bd7a4e21b359 100644 (file)
--- 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