Sort all includes in src/gromacs

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

diff --git a/src/gromacs/selection/selectioncollection.cpp b/src/gromacs/selection/selectioncollection.cpp
index 2d766bcdf4936feeaa3eb2106c714bcf8c26b325..f4bfd210a0663e69171982c1769970f3d5a9dc5f 100644 (file)
--- a/src/gromacs/selection/selectioncollection.cpp
+++ b/src/gromacs/selection/selectioncollection.cpp
@@ -39,6 +39,8 @@
  * \author Teemu Murtola <teemu.murtola@gmail.com>
  * \ingroup module_selection
  */
+#include "gmxpre.h"
+
 #include "selectioncollection.h"
 
 #include <cctype>
@@ -49,13 +51,14 @@
 
 #include <boost/shared_ptr.hpp>
 
+#include "gromacs/fileio/trx.h"
 #include "gromacs/legacyheaders/oenv.h"
-
 #include "gromacs/onlinehelp/helpmanager.h"
 #include "gromacs/onlinehelp/helpwritercontext.h"
 #include "gromacs/options/basicoptions.h"
 #include "gromacs/options/options.h"
 #include "gromacs/selection/selection.h"
+#include "gromacs/selection/selhelp.h"
 #include "gromacs/topology/topology.h"
 #include "gromacs/utility/exceptions.h"
 #include "gromacs/utility/file.h"
@@ -69,10 +72,8 @@
 #include "parser.h"
 #include "poscalc.h"
 #include "scanner.h"
-#include "selection.h"
 #include "selectioncollection-impl.h"
 #include "selelem.h"
-#include "selhelp.h"
 #include "selmethod.h"
 #include "symrec.h"
 
@@ -84,7 +85,7 @@ namespace gmx
  */
 
 SelectionCollection::Impl::Impl()
-    : debugLevel_(0), bExternalGroupsSet_(false), grps_(NULL)
+    : maxAtomIndex_(0), debugLevel_(0), bExternalGroupsSet_(false), grps_(NULL)
 {
     sc_.nvars     = 0;
     sc_.varstrs   = NULL;
@@ -774,7 +775,7 @@ SelectionCollection::compile()
         const internal::SelectionData &sel = **iter;
         if (sel.hasFlag(efSelection_OnlyAtoms))
         {
-            if (sel.type() != INDEX_ATOM)
+            if (!sel.hasOnlyAtoms())
             {
                 std::string message = formatString(
                             "Selection '%s' does not evaluate to individual atoms. "
@@ -800,6 +801,14 @@ SelectionCollection::compile()
 void
 SelectionCollection::evaluate(t_trxframe *fr, t_pbc *pbc)
 {
+    if (fr->natoms <= impl_->maxAtomIndex_)
+    {
+        std::string message = formatString(
+                    "Trajectory has less atoms (%d) than what is required for "
+                    "evaluating the provided selections (atoms up to index %d "
+                    "are required).", fr->natoms, impl_->maxAtomIndex_ + 1);
+        GMX_THROW(InconsistentInputError(message));
+    }
     impl_->sc_.pcc.initFrame();
 
     SelectionEvaluator evaluator;