git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9271 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/ASPHERE/compute_erotate_asphere.cpp

@@ -35,7 +35,12 @@ ComputeERotateAsphere(LAMMPS *lmp, int narg, char **arg) :
 
   scalar_flag = 1;
   extscalar = 1;
+}
 
+/* ---------------------------------------------------------------------- */
+
+void ComputeERotateAsphere::init()
+{
   // error check
 
   avec_ellipsoid = (AtomVecEllipsoid *) atom->style_match("ellipsoid");
@@ -44,12 +49,7 @@ ComputeERotateAsphere(LAMMPS *lmp, int narg, char **arg) :
   if (!avec_ellipsoid && !avec_line && !avec_tri)
     error->all(FLERR,"Compute erotate/asphere requires "
                "atom style ellipsoid or line or tri");
-}
 
-/* ---------------------------------------------------------------------- */
-
-void ComputeERotateAsphere::init()
-{
   // check that all particles are finite-size
   // no point particles allowed, spherical is OK
 

src/ASPHERE/compute_temp_asphere.cpp

@@ -73,11 +73,6 @@ ComputeTempAsphere::ComputeTempAsphere(LAMMPS *lmp, int narg, char **arg) :
 
   vector = new double[6];
 
-  // error check
-
-  avec = (AtomVecEllipsoid *) atom->style_match("ellipsoid");
-  if (!avec)
-    error->all(FLERR,"Compute temp/asphere requires atom style ellipsoid");
 }
 
 /* ---------------------------------------------------------------------- */
@@ -92,6 +87,12 @@ ComputeTempAsphere::~ComputeTempAsphere()
 
 void ComputeTempAsphere::init()
 {
+  // error check
+
+  avec = (AtomVecEllipsoid *) atom->style_match("ellipsoid");
+  if (!avec)
+    error->all(FLERR,"Compute temp/asphere requires atom style ellipsoid");
+
   // check that all particles are finite-size, no point particles allowed
 
   int *ellipsoid = atom->ellipsoid;

src/ASPHERE/fix_nh_asphere.cpp

@@ -34,15 +34,16 @@ using namespace FixConst;
 FixNHAsphere::FixNHAsphere(LAMMPS *lmp, int narg, char **arg) :
   FixNH(lmp, narg, arg)
 {
-  avec = (AtomVecEllipsoid *) atom->style_match("ellipsoid");
-  if (!avec)
-    error->all(FLERR,"Compute nvt/nph/npt asphere requires atom style ellipsoid");
 }
 
 /* ---------------------------------------------------------------------- */
 
 void FixNHAsphere::init()
 {
+  avec = (AtomVecEllipsoid *) atom->style_match("ellipsoid");
+  if (!avec)
+    error->all(FLERR,"Compute nvt/nph/npt asphere requires atom style ellipsoid");
+
   // check that all particles are finite-size
   // no point particles allowed, spherical is OK
 

src/ASPHERE/fix_nve_asphere.cpp

@@ -37,15 +37,16 @@ using namespace FixConst;
 FixNVEAsphere::FixNVEAsphere(LAMMPS *lmp, int narg, char **arg) :
   FixNVE(lmp, narg, arg)
 {
-  avec = (AtomVecEllipsoid *) atom->style_match("ellipsoid");
-  if (!avec)
-    error->all(FLERR,"Compute nve/asphere requires atom style ellipsoid");
 }
 
 /* ---------------------------------------------------------------------- */
 
 void FixNVEAsphere::init()
 {
+  avec = (AtomVecEllipsoid *) atom->style_match("ellipsoid");
+  if (!avec)
+    error->all(FLERR,"Compute nve/asphere requires atom style ellipsoid");
+
   // check that all particles are finite-size ellipsoids
   // no point particles allowed, spherical is OK
 

src/ASPHERE/fix_nve_asphere_noforce.cpp

@@ -34,18 +34,18 @@ FixNVEAsphereNoforce::FixNVEAsphereNoforce(LAMMPS *lmp, int narg, char **arg) :
   if (narg != 3) error->all(FLERR,"Illegal fix nve/asphere/noforce command");
 
   time_integrate = 1;
-
-  // error check
-
-  avec = (AtomVecEllipsoid *) atom->style_match("ellipsoid");
-  if (!atom->ellipsoid_flag)
-    error->all(FLERR,"Fix nve/asphere/noforce requires atom style ellipsoid");
 }
 
 /* ---------------------------------------------------------------------- */
 
 void FixNVEAsphereNoforce::init()
 {
+  // error check
+
+  avec = (AtomVecEllipsoid *) atom->style_match("ellipsoid");
+  if (!atom->ellipsoid_flag)
+    error->all(FLERR,"Fix nve/asphere/noforce requires atom style ellipsoid");
+
   FixNVENoforce::init();
   dtq = 0.5 * dtv;
 

src/ASPHERE/fix_nve_line.cpp

@@ -38,11 +38,6 @@ FixNVELine::FixNVELine(LAMMPS *lmp, int narg, char **arg) :
 
   MINUSPI = -MY_PI;
   TWOPI = 2.0*MY_PI;
-
-  // error checks
-
-  avec = (AtomVecLine *) atom->style_match("line");
-  if (!avec) error->all(FLERR,"Fix nve/line requires atom style line");
 }
 
 /* ---------------------------------------------------------------------- */
@@ -63,6 +58,11 @@ void FixNVELine::init()
 {
   int i,itype;
 
+  // error checks
+
+  avec = (AtomVecLine *) atom->style_match("line");
+  if (!avec) error->all(FLERR,"Fix nve/line requires atom style line");
+
   if (domain->dimension != 2)
     error->all(FLERR,"Fix nve/line can only be used for 2d simulations");
 

src/ASPHERE/fix_nve_tri.cpp

@@ -32,11 +32,6 @@ FixNVETri::FixNVETri(LAMMPS *lmp, int narg, char **arg) :
   if (narg != 3) error->all(FLERR,"Illegal fix nve/tri command");
 
   time_integrate = 1;
-
-  // error checks
-
-  avec = (AtomVecTri *) atom->style_match("tri");
-  if (!avec) error->all(FLERR,"Fix nve/tri requires atom style tri");
 }
 
 /* ---------------------------------------------------------------------- */
@@ -57,6 +52,11 @@ void FixNVETri::init()
 {
   int i,itype;
 
+  // error checks
+
+  avec = (AtomVecTri *) atom->style_match("tri");
+  if (!avec) error->all(FLERR,"Fix nve/tri requires atom style tri");
+
   if (domain->dimension != 3)
     error->all(FLERR,"Fix nve/tri can only be used for 3d simulations");
 

src/ASPHERE/pair_gayberne.cpp

@@ -37,9 +37,6 @@ using namespace LAMMPS_NS;
 
 PairGayBerne::PairGayBerne(LAMMPS *lmp) : Pair(lmp)
 {
-  avec = (AtomVecEllipsoid *) atom->style_match("ellipsoid");
-  if (!avec) error->all(FLERR,"Pair gayberne requires atom style ellipsoid");
-
   single_enable = 0;
 }
 
@@ -335,6 +332,9 @@ void PairGayBerne::coeff(int narg, char **arg)
 
 void PairGayBerne::init_style()
 {
+  avec = (AtomVecEllipsoid *) atom->style_match("ellipsoid");
+  if (!avec) error->all(FLERR,"Pair gayberne requires atom style ellipsoid");
+
   neighbor->request(this);
 
   // per-type shape precalculations

src/ASPHERE/pair_line_lj.cpp

@@ -32,9 +32,6 @@ using namespace LAMMPS_NS;
 
 PairLineLJ::PairLineLJ(LAMMPS *lmp) : Pair(lmp)
 {
-  avec = (AtomVecLine *) atom->style_match("line");
-  if (!avec) error->all(FLERR,"Pair line/lj requires atom style line");
-
   dmax = nmax = 0;
   discrete = NULL;
   dnum = dfirst = NULL;
@@ -384,6 +381,18 @@ void PairLineLJ::coeff(int narg, char **arg)
   if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
 }
 
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+void PairLineLJ::init_style()
+{
+  avec = (AtomVecLine *) atom->style_match("line");
+  if (!avec) error->all(FLERR,"Pair line/lj requires atom style line");
+
+  neighbor->request(this);
+}
+
 /* ----------------------------------------------------------------------
    init for one type pair i,j and corresponding j,i
 ------------------------------------------------------------------------- */

src/ASPHERE/pair_line_lj.h

@@ -31,6 +31,7 @@ class PairLineLJ : public Pair {
   virtual void compute(int, int);
   void settings(int, char **);
   void coeff(int, char **);
+  virtual void init_style();
   double init_one(int, int);
 
  protected:

src/ASPHERE/pair_resquared.cpp

@@ -39,9 +39,6 @@ PairRESquared::PairRESquared(LAMMPS *lmp) : Pair(lmp),
                                             b_alpha(45.0/56.0),
                                             cr60(pow(60.0,1.0/3.0))
 {
-  avec = (AtomVecEllipsoid *) atom->style_match("ellipsoid");
-  if (!avec) error->all(FLERR,"Pair resquared requires atom style ellipsoid");
-
   single_enable = 0;
 
   cr60 = pow(60.0,1.0/3.0);
@@ -321,6 +318,9 @@ void PairRESquared::coeff(int narg, char **arg)
 
 void PairRESquared::init_style()
 {
+  avec = (AtomVecEllipsoid *) atom->style_match("ellipsoid");
+  if (!avec) error->all(FLERR,"Pair resquared requires atom style ellipsoid");
+
   neighbor->request(this);
 
   // per-type shape precalculations

src/ASPHERE/pair_tri_lj.cpp

@@ -33,9 +33,6 @@ using namespace LAMMPS_NS;
 
 PairTriLJ::PairTriLJ(LAMMPS *lmp) : Pair(lmp)
 {
-  avec = (AtomVecTri *) atom->style_match("tri");
-  if (!avec) error->all(FLERR,"Pair tri/lj requires atom style tri");
-
   dmax = nmax = 0;
   discrete = NULL;
   dnum = dfirst = NULL;
@@ -468,6 +465,18 @@ void PairTriLJ::coeff(int narg, char **arg)
   if (count == 0) error->all(FLERR,"Incorrect args for pair coefficients");
 }
 
+/* ----------------------------------------------------------------------
+   init specific to this pair style
+------------------------------------------------------------------------- */
+
+void PairTriLJ::init_style()
+{
+  avec = (AtomVecTri *) atom->style_match("tri");
+  if (!avec) error->all(FLERR,"Pair tri/lj requires atom style tri");
+
+  neighbor->request(this);
+}
+ 
 /* ----------------------------------------------------------------------
    init for one type pair i,j and corresponding j,i
 ------------------------------------------------------------------------- */

src/ASPHERE/pair_tri_lj.h

@@ -31,6 +31,7 @@ class PairTriLJ : public Pair {
   virtual void compute(int, int);
   void settings(int, char **);
   void coeff(int, char **);
+  virtual void init_style();
   double init_one(int, int);
 
  protected: