Revert "Made pdb2gmx be slightly more helpful when using AMBER forcefields"

This reverts commit ed6ffded6943193121f59884a26f84c663f5822e.

We should NEVER use any force-field specific names in input files anymore.

diff --git a/include/pdb2top.h b/include/pdb2top.h
index 58d7c465143af698b3eeae166447306a14b7e5f1..74115463b24b73c7d3f78d5eb4ea4b557a30e549 100644 (file)
--- a/include/pdb2top.h
+++ b/include/pdb2top.h
@@ -71,7 +71,7 @@ void get_hackblocks_rtp(t_hackblock **hb, t_restp **restp,
                               int nres, t_resinfo *resinfo, 
                               int nterpairs,
                               t_hackblock **ntdb, t_hackblock **ctdb,
-                              int *rn, int *rc, char *ffname);
+                              int *rn, int *rc);
 /* Get the database entries for the nres residues in resinfo
  * and store them in restp and hb.
  */

diff --git a/src/kernel/pdb2gmx.c b/src/kernel/pdb2gmx.c
index 9eb0030a7e5f5ecbac19567b429229306551e4e3..3cc6896230dcea9e77e57c75844c9ba022d06aa2 100644 (file)
--- a/src/kernel/pdb2gmx.c
+++ b/src/kernel/pdb2gmx.c
@@ -1674,7 +1674,7 @@ int main(int argc, char *argv[])
     /* lookup hackblocks and rtp for all residues */
     get_hackblocks_rtp(&hb_chain, &restp_chain,
                       nrtp, restp, pdba->nres, pdba->resinfo, 
-                      cc->nterpairs, cc->ntdb, cc->ctdb, cc->r_start, cc->r_end, ffname);
+                      cc->nterpairs, cc->ntdb, cc->ctdb, cc->r_start, cc->r_end);
     /* ideally, now we would not need the rtp itself anymore, but do 
      everything using the hb and restp arrays. Unfortunately, that 
      requires some re-thinking of code in gen_vsite.c, which I won't 

diff --git a/src/kernel/pdb2top.c b/src/kernel/pdb2top.c
index 4b8d4fac3e4187427b2ccdaca86f5fa7fb2bc659..27cef8c0210e280e7e168d21200fea352df35396 100644 (file)
--- a/src/kernel/pdb2top.c
+++ b/src/kernel/pdb2top.c
@@ -857,7 +857,7 @@ void get_hackblocks_rtp(t_hackblock **hb, t_restp **restp,
                               int nres, t_resinfo *resinfo, 
                               int nterpairs,
                               t_hackblock **ntdb, t_hackblock **ctdb,
-                              int *rn, int *rc, char *ffname)
+                              int *rn, int *rc)
 {
   int i, j, k, l;
   char *key;
@@ -913,13 +913,11 @@ void get_hackblocks_rtp(t_hackblock **hb, t_restp **restp,
 
     if (bRM && ((tern >= 0 && ntdb[tern] == NULL) ||
                 (terc >= 0 && ctdb[terc] == NULL))) {
-        gmx_fatal(FARGS,"At least one terminus has a dangling bond, and the force field does\nnot provide suitable terminal entries or files. %s",
-                  0 == gmx_strncasecmp("AMBER", ffname, 5) ? "With AMBER force fields,\nuse the terminus-specific residue names, eg. NALA, CVAL."
-                  : "Edit a .n.tdb and/or .c.tdb file.");
+        gmx_fatal(FARGS,"There is a dangling bond at at least one of the terminal ends and the force field does not provide terminal entries or files. Edit a .n.tdb and/or .c.tdb file.");
     }
     if (bRM && ((tern >= 0 && ntdb[tern]->nhack == 0) ||
                 (terc >= 0 && ctdb[terc]->nhack == 0))) {
-        gmx_fatal(FARGS,"At least one terminus has a dangling bond. Select a proper terminal entry.");
+        gmx_fatal(FARGS,"There is a dangling bond at at least one of the terminal ends. Select a proper terminal entry.");
     }
   }