From 1ce6e5b361807da225677d067b09acec5ae2d10a Mon Sep 17 00:00:00 2001
From: pscrozi <pscrozi@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 29 Jan 2015 23:40:00 +0000
Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13006
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/MC/fix_atom_swap.cpp | 17 ++++++-----------
 src/MC/fix_gcmc.cpp      |  7 -------
 2 files changed, 6 insertions(+), 18 deletions(-)

diff --git a/src/MC/fix_atom_swap.cpp b/src/MC/fix_atom_swap.cpp
index 8de3197d39..0325f5ef13 100644
--- a/src/MC/fix_atom_swap.cpp
+++ b/src/MC/fix_atom_swap.cpp
@@ -300,7 +300,8 @@ void FixAtomSwap::pre_exchange()
   
   nswap_attempts += ncycles;
   nswap_successes += nsuccess;
-  
+
+  energy_full();
   next_reneighbor = update->ntimestep + nevery;
 }
 
@@ -365,7 +366,6 @@ int FixAtomSwap::attempt_semi_grand()
       if (atom->q_flag) atom->q[i] = qtmp;
     }
     energy_stored = energy_before;
-    update->eflag_global = -1;
   } 
   return 0;
 }
@@ -435,7 +435,6 @@ int FixAtomSwap::attempt_swap()
       if (atom->q_flag) atom->q[j] = qtype[1];
     }
     energy_stored = energy_before;
-    update->eflag_global = -1;
   }
   return 0;
 }
@@ -538,10 +537,8 @@ void FixAtomSwap::update_semi_grand_atoms_list()
     for (int i = 0; i < nlocal; i++) {
       if (domain->regions[iregion]->match(x[i][0],x[i][1],x[i][2]) == 1) {
         if (atom->mask[i] & groupbit) {
-          if (type[i] == type_list[0]) {
-            local_swap_atom_list[nswap_local] = i;
-            nswap_local++;
-          }
+          local_swap_atom_list[nswap_local] = i;
+          nswap_local++;
         }
       }
     }
@@ -549,10 +546,8 @@ void FixAtomSwap::update_semi_grand_atoms_list()
   } else {
     for (int i = 0; i < nlocal; i++) {
       if (atom->mask[i] & groupbit) {
-        if (type[i] == type_list[0]) {
-          local_swap_atom_list[nswap_local] = i;
-          nswap_local++;
-        }
+        local_swap_atom_list[nswap_local] = i;
+        nswap_local++;
       }
     }
   }
diff --git a/src/MC/fix_gcmc.cpp b/src/MC/fix_gcmc.cpp
index 9d2c5fcf1c..c06d0b7805 100644
--- a/src/MC/fix_gcmc.cpp
+++ b/src/MC/fix_gcmc.cpp
@@ -1253,7 +1253,6 @@ void FixGCMC::attempt_atomic_translation_full()
       }
     }
     energy_stored = energy_before;
-    update->eflag_global = -1;
   } 
   update_gas_atoms_list();
 }
@@ -1298,7 +1297,6 @@ void FixGCMC::attempt_atomic_deletion_full()
       if (atom->q_flag) atom->q[i] = q_tmp;
     }
     energy_stored = energy_before;
-    update->eflag_global = -1;
   }
   update_gas_atoms_list();
 }
@@ -1365,7 +1363,6 @@ void FixGCMC::attempt_atomic_insertion_full()
     atom->natoms--;
     if (proc_flag) atom->nlocal--;
     energy_stored = energy_before;
-    update->eflag_global = -1;
   }
   update_gas_atoms_list();
 }
@@ -1446,7 +1443,6 @@ void FixGCMC::attempt_molecule_translation_full()
     energy_stored = energy_after;
   } else {
     energy_stored = energy_before;
-    update->eflag_global = -1;
     for (int i = 0; i < nlocal; i++) {
       if (atom->molecule[i] == translation_molecule) {
         x[i][0] -= com_displace[0];
@@ -1529,7 +1525,6 @@ void FixGCMC::attempt_molecule_rotation_full()
     energy_stored = energy_after;    
   } else {
     energy_stored = energy_before;
-    update->eflag_global = -1;
     int n = 0;
     for (int i = 0; i < nlocal; i++) {
       if (mask[i] & molecule_group_bit) {
@@ -1589,7 +1584,6 @@ void FixGCMC::attempt_molecule_deletion_full()
     energy_stored = energy_after;
   } else {
     energy_stored = energy_before;
-    update->eflag_global = -1;
     int m = 0;
     for (int i = 0; i < atom->nlocal; i++) {
       if (atom->molecule[i] == deletion_molecule) {
@@ -1734,7 +1728,6 @@ void FixGCMC::attempt_molecule_insertion_full()
     atom->natoms -= natoms_per_molecule;
   
     energy_stored = energy_before;
-    update->eflag_global = -1;
     int i = 0;
     while (i < atom->nlocal) {
       if (atom->molecule[i] == insertion_molecule) {