From 737c083a4f3f4aef9ce9a806803ebbbf698bb467 Mon Sep 17 00:00:00 2001
From: athomps <athomps@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Thu, 25 Feb 2016 23:12:38 +0000
Subject: [PATCH] Enabled triclinic cells

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14678 f3b2605a-c512-4ea7-a41b-209d697bcdaa
---
 src/MC/fix_gcmc.cpp | 26 +++++++++++++++++++-------
 1 file changed, 19 insertions(+), 7 deletions(-)

diff --git a/src/MC/fix_gcmc.cpp b/src/MC/fix_gcmc.cpp
index 35ec836ccc..da8b5bc974 100644
--- a/src/MC/fix_gcmc.cpp
+++ b/src/MC/fix_gcmc.cpp
@@ -645,8 +645,8 @@ void FixGCMC::pre_exchange()
  	  if (random_equal->uniform() < 0.5) attempt_molecule_translation_full();
  	  else attempt_molecule_rotation_full();
         } else {
-          if (random_equal->uniform() < 0.5) attempt_molecule_deletion_full();
-          else attempt_molecule_insertion_full();
+	  if (random_equal->uniform() < 0.5) attempt_molecule_deletion_full();
+	  else attempt_molecule_insertion_full();
         }
       }
     } else {
@@ -656,8 +656,8 @@ void FixGCMC::pre_exchange()
         if (random_int_fraction <= nmcmoves) {
           attempt_atomic_translation_full();
         } else {
-          if (random_equal->uniform() < 0.5) attempt_atomic_deletion_full();
-          else attempt_atomic_insertion_full();
+	  if (random_equal->uniform() < 0.5) attempt_atomic_deletion_full();
+	  else attempt_atomic_insertion_full();
         }
       }
     }
@@ -679,7 +679,7 @@ void FixGCMC::pre_exchange()
           else attempt_molecule_rotation();
         } else {
           if (random_equal->uniform() < 0.5) attempt_molecule_deletion();
-          else attempt_molecule_insertion();
+	  else attempt_molecule_insertion();
         }
       }
     } else {
@@ -689,8 +689,8 @@ void FixGCMC::pre_exchange()
         if (random_int_fraction <= nmcmoves) {
           attempt_atomic_translation();
         } else {
-          if (random_equal->uniform() < 0.5) attempt_atomic_deletion();
-          else attempt_atomic_insertion();
+	  if (random_equal->uniform() < 0.5) attempt_atomic_deletion();
+	  else attempt_atomic_insertion();
         }
       }
     }
@@ -799,7 +799,9 @@ void FixGCMC::attempt_atomic_deletion()
       if (atom->map_style) atom->map_init();
     }
     atom->nghost = 0;
+    if (triclinic) domain->x2lamda(atom->nlocal);
     comm->borders();
+    if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
     update_gas_atoms_list();
     ndeletion_successes += 1.0;
   }
@@ -906,7 +908,9 @@ void FixGCMC::attempt_atomic_insertion()
       if (atom->map_style) atom->map_init();
     }
     atom->nghost = 0;
+    if (triclinic) domain->x2lamda(atom->nlocal);
     comm->borders();
+    if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
     update_gas_atoms_list();
     ninsertion_successes += 1.0;
   }
@@ -1132,7 +1136,9 @@ void FixGCMC::attempt_molecule_deletion()
     atom->natoms -= natoms_per_molecule;
     if (atom->map_style) atom->map_init();
     atom->nghost = 0;
+    if (triclinic) domain->x2lamda(atom->nlocal);
     comm->borders();
+    if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
     update_gas_atoms_list();
     ndeletion_successes += 1.0;
   }
@@ -1315,7 +1321,9 @@ void FixGCMC::attempt_molecule_insertion()
     atom->nimpropers += onemols[imol]->nimpropers;
     if (atom->map_style) atom->map_init();
     atom->nghost = 0;
+    if (triclinic) domain->x2lamda(atom->nlocal);
     comm->borders();
+    if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
     update_gas_atoms_list();
     ninsertion_successes += 1.0;
   }
@@ -1541,7 +1549,9 @@ void FixGCMC::attempt_atomic_insertion_full()
     if (atom->map_style) atom->map_init();
   }
   atom->nghost = 0;
+  if (triclinic) domain->x2lamda(atom->nlocal);
   comm->borders();
+  if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
   if (force->kspace) force->kspace->qsum_qsq();
   double energy_after = energy_full();
 
@@ -1964,7 +1974,9 @@ void FixGCMC::attempt_molecule_insertion_full()
   atom->nimpropers += onemols[imol]->nimpropers;
   if (atom->map_style) atom->map_init();
   atom->nghost = 0;
+  if (triclinic) domain->x2lamda(atom->nlocal);
   comm->borders();
+  if (triclinic) domain->lamda2x(atom->nlocal+atom->nghost);
   if (force->kspace) force->kspace->qsum_qsq();
   double energy_after = energy_full();