Sort all includes in src/gromacs

[alexxy/gromacs.git] / src / gromacs / selection / selelem.cpp

diff --git a/src/gromacs/selection/selelem.cpp b/src/gromacs/selection/selelem.cpp
index a10d5a5802af892480c4664f5984b2e459165660..76f65be97163fdfe2d6db303ef3eda0297ed12fc 100644 (file)
--- a/src/gromacs/selection/selelem.cpp
+++ b/src/gromacs/selection/selelem.cpp
@@ -39,12 +39,14 @@
  * \author Teemu Murtola <teemu.murtola@gmail.com>
  * \ingroup module_selection
  */
+#include "gmxpre.h"
+
+#include "selelem.h"
+
 #include <cstring>
 
 #include "gromacs/selection/indexutil.h"
-#include "gromacs/selection/poscalc.h"
 #include "gromacs/selection/position.h"
-#include "gromacs/selection/selmethod.h"
 #include "gromacs/utility/exceptions.h"
 #include "gromacs/utility/gmxassert.h"
 #include "gromacs/utility/smalloc.h"
@@ -52,7 +54,7 @@
 
 #include "keywords.h"
 #include "mempool.h"
-#include "selelem.h"
+#include "poscalc.h"
 #include "selmethod.h"
 
 /*!
@@ -66,19 +68,22 @@
 const char *
 _gmx_selelem_type_str(const gmx::SelectionTreeElement &sel)
 {
+    const char *p = NULL;
     switch (sel.type)
     {
-        case SEL_CONST:      return "CONST";
-        case SEL_EXPRESSION: return "EXPR";
-        case SEL_BOOLEAN:    return "BOOL";
-        case SEL_ARITHMETIC: return "ARITH";
-        case SEL_ROOT:       return "ROOT";
-        case SEL_SUBEXPR:    return "SUBEXPR";
-        case SEL_SUBEXPRREF: return "REF";
-        case SEL_GROUPREF:   return "GROUPREF";
-        case SEL_MODIFIER:   return "MODIFIER";
-    }
-    return NULL;
+        case SEL_CONST:      p = "CONST";    break;
+        case SEL_EXPRESSION: p = "EXPR";     break;
+        case SEL_BOOLEAN:    p = "BOOL";     break;
+        case SEL_ARITHMETIC: p = "ARITH";    break;
+        case SEL_ROOT:       p = "ROOT";     break;
+        case SEL_SUBEXPR:    p = "SUBEXPR";  break;
+        case SEL_SUBEXPRREF: p = "REF";      break;
+        case SEL_GROUPREF:   p = "GROUPREF"; break;
+        case SEL_MODIFIER:   p = "MODIFIER"; break;
+            // No default clause so we intentionally get compiler errors
+            // if new selection choices are added later.
+    }
+    return p;
 }
 
 /*!
@@ -91,30 +96,36 @@ _gmx_selelem_type_str(const gmx::SelectionTreeElement &sel)
 const char *
 _gmx_sel_value_type_str(const gmx_ana_selvalue_t *val)
 {
+    const char *p = NULL;
     switch (val->type)
     {
-        case NO_VALUE:       return "NONE";
-        case INT_VALUE:      return "INT";
-        case REAL_VALUE:     return "REAL";
-        case STR_VALUE:      return "STR";
-        case POS_VALUE:      return "VEC";
-        case GROUP_VALUE:    return "GROUP";
+        case NO_VALUE:       p = "NONE";  break;
+        case INT_VALUE:      p = "INT";   break;
+        case REAL_VALUE:     p = "REAL";  break;
+        case STR_VALUE:      p = "STR";   break;
+        case POS_VALUE:      p = "VEC";   break;
+        case GROUP_VALUE:    p = "GROUP"; break;
+            // No default clause so we intentionally get compiler errors
+            // if new selection choices are added later.
     }
-    return NULL;
+    return p;
 }
 
 /*! \copydoc _gmx_selelem_type_str() */
 const char *
 _gmx_selelem_boolean_type_str(const gmx::SelectionTreeElement &sel)
 {
+    const char *p = NULL;
     switch (sel.u.boolt)
     {
-        case BOOL_NOT:  return "NOT"; break;
-        case BOOL_AND:  return "AND"; break;
-        case BOOL_OR:   return "OR";  break;
-        case BOOL_XOR:  return "XOR"; break;
+        case BOOL_NOT:  p = "NOT"; break;
+        case BOOL_AND:  p = "AND"; break;
+        case BOOL_OR:   p = "OR";  break;
+        case BOOL_XOR:  p = "XOR"; break;
+            // No default clause so we intentionally get compiler errors
+            // if new selection choices are added later.
     }
-    return NULL;
+    return p;
 }
 
 
@@ -366,7 +377,8 @@ void SelectionTreeElement::checkUnsortedAtoms(
     }
 }
 
-void SelectionTreeElement::resolveIndexGroupReference(gmx_ana_indexgrps_t *grps)
+void SelectionTreeElement::resolveIndexGroupReference(
+        gmx_ana_indexgrps_t *grps, int natoms)
 {
     GMX_RELEASE_ASSERT(type == SEL_GROUPREF,
                        "Should only be called for index group reference elements");
@@ -411,6 +423,26 @@ void SelectionTreeElement::resolveIndexGroupReference(gmx_ana_indexgrps_t *grps)
     gmx_ana_index_set(&u.cgrp, foundGroup.isize, foundGroup.index,
                       foundGroup.nalloc_index);
     setName(foundName);
+
+    if (natoms > 0)
+    {
+        checkIndexGroup(natoms);
+    }
+}
+
+void SelectionTreeElement::checkIndexGroup(int natoms)
+{
+    GMX_RELEASE_ASSERT(type == SEL_CONST && v.type == GROUP_VALUE,
+                       "Should only be called for index group elements");
+    if (!gmx_ana_index_check_range(&u.cgrp, natoms))
+    {
+        std::string message = formatString(
+                    "Group '%s' cannot be used in selections, because it "
+                    "contains negative atom indices and/or references atoms "
+                    "not present (largest allowed atom index is %d).",
+                    name().c_str(), natoms);
+        GMX_THROW(InconsistentInputError(message));
+    }
 }
 
 } // namespace gmx