Add new FDA option ‘ignore_missing_potentials’

src/gromacs/fda/FDASettings.cpp

@@ -41,7 +41,8 @@ FDASettings::FDASettings(int nfile, const t_filenm fnm[], gmx_mtop_t *mtop, bool
    index_group2(-1),
    groups(nullptr),
    groupnames(nullptr),
-   normalize_psr(false)
+   normalize_psr(false),
+   ignore_missing_potentials(false)
 {
     /// Parallel execution not implemented yet
     if (parallel_execution)
@@ -245,6 +246,10 @@ FDASettings::FDASettings(int nfile, const t_filenm fnm[], gmx_mtop_t *mtop, bool
     // Normalize punctual stress per residue
     normalize_psr = strcasecmp(get_estr(&ninp, &inp, "normalize_punctual_stress_per_residue", "no"), "no");
     std::cout << "Normalize punctual stress per residue: " << normalize_psr << std::endl;
+
+    // Ignore missing potentials
+    ignore_missing_potentials = strcasecmp(get_estr(&ninp, &inp, "ignore_missing_potentials", "no"), "no");
+    std::cout << "Ignore missing potentials: " << ignore_missing_potentials << std::endl;
 }
 
 std::vector<int> FDASettings::groupatoms2residues(std::vector<int> const& group_atoms) const

src/gromacs/fda/FDASettings.h

@@ -182,6 +182,11 @@ struct FDASettings
     /// Normalize punctual stress per residue (default: off)
     bool normalize_psr;
 
+    /// If true unsupported potentials will be ignored.
+    /// Be aware that the sum of distributed forces do not agree with the total forces.
+    /// If false the rerun will be stopped if a unsupported potential is used.
+    bool ignore_missing_potentials;
+
 };
 
 } // namespace fda

src/gromacs/listed-forces/bonded.cpp

@@ -2414,7 +2414,7 @@ static real low_angres(int nbonds,
     real st, sth, nrij2, nrkl2, c, cij, ckl;
     ivec dt;
 
-    if (fda)
+    if (fda and !fda->get_settings().ignore_missing_potentials)
         gmx_fatal(FARGS, "FDA is not supporting low_angres.");
 
     t2 = 0; /* avoid warning with gcc-3.3. It is never used uninitialized */
@@ -2648,7 +2648,7 @@ real restrangles(int nbonds,
     real prefactor, ratio_ante, ratio_post;
     rvec delta_ante, delta_post, vec_temp;
 
-    if (fda)
+    if (fda and !fda->get_settings().ignore_missing_potentials)
         gmx_fatal(FARGS, "FDA is not supporting restrangles.");
 
     vtot = 0.0;
@@ -2760,7 +2760,7 @@ real restrdihs(int nbonds,
     real prefactor_phi;
 
 
-    if (fda)
+    if (fda and !fda->get_settings().ignore_missing_potentials)
         gmx_fatal(FARGS, "FDA is not supporting restrdihs.");
 
     vtot = 0.0;
@@ -2870,7 +2870,7 @@ real cbtdihs(int nbonds,
     rvec f_theta_post_aj, f_theta_post_ak, f_theta_post_al;
 
 
-    if (fda)
+    if (fda and !fda->get_settings().ignore_missing_potentials)
         gmx_fatal(FARGS, "FDA is not supporting cbtdihs.");
 
     vtot = 0.0;
@@ -3154,7 +3154,7 @@ cmap_dihs(int nbonds,
         {3, 7, 11, 15}
     };
 
-	if (fda)
+	if (fda and !fda->get_settings().ignore_missing_potentials)
     	gmx_fatal(FARGS, "FDA is not supporting cmap_dihs.");
 
     /* Total CMAP energy */