Merge pull request #1670 from akohlmey/fix-rigid-nh-no-extended

Consolidate constants and enumerators across rigid fix styles

src/RIGID/fix_rigid.cpp

@@ -34,25 +34,12 @@
 #include "math_const.h"
 #include "memory.h"
 #include "error.h"
+#include "rigid_const.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
 using namespace MathConst;
-
+using namespace RigidConst;
-enum{SINGLE,MOLECULE,GROUP};
-enum{NONE,XYZ,XY,YZ,XZ};
-enum{ISO,ANISO,TRICLINIC};
-
-#define MAXLINE 1024
-#define CHUNK 1024
-#define ATTRIBUTE_PERBODY 20
-
-#define TOLERANCE 1.0e-6
-#define EPSILON 1.0e-7
-
-#define SINERTIA 0.4            // moment of inertia prefactor for sphere
-#define EINERTIA 0.2            // moment of inertia prefactor for ellipsoid
-#define LINERTIA (1.0/12.0)     // moment of inertia prefactor for line segment
 
 /* ---------------------------------------------------------------------- */
 
@@ -605,21 +592,6 @@ FixRigid::FixRigid(LAMMPS *lmp, int narg, char **arg) :
   for (ibody = 0; ibody < nbody; ibody++)
     if (nrigid[ibody] <= 1) error->all(FLERR,"One or zero atoms in rigid body");
 
-  // bitmasks for properties of extended particles
-
-  POINT = 1;
-  SPHERE = 2;
-  ELLIPSOID = 4;
-  LINE = 8;
-  TRIANGLE = 16;
-  DIPOLE = 32;
-  OMEGA = 64;
-  ANGMOM = 128;
-  TORQUE = 256;
-
-  MINUSPI = -MY_PI;
-  TWOPI = 2.0*MY_PI;
-
   // wait to setup bodies until first init() using current atom properties
 
   setupflag = 0;
@@ -1472,8 +1444,8 @@ void FixRigid::set_xv()
         if (quat[ibody][3] >= 0.0) theta_body = 2.0*acos(quat[ibody][0]);
         else theta_body = -2.0*acos(quat[ibody][0]);
         theta = orient[i][0] + theta_body;
-        while (theta <= MINUSPI) theta += TWOPI;
+        while (theta <= -MY_PI) theta += MY_2PI;
-        while (theta > MY_PI) theta -= TWOPI;
+        while (theta > MY_PI) theta -= MY_2PI;
         lbonus[line[i]].theta = theta;
         omega_one[i][0] = omega[ibody][0];
         omega_one[i][1] = omega[ibody][1];
@@ -2018,8 +1990,8 @@ void FixRigid::setup_bodies_static()
         if (quat[ibody][3] >= 0.0) theta_body = 2.0*acos(quat[ibody][0]);
         else theta_body = -2.0*acos(quat[ibody][0]);
         orient[i][0] = lbonus[line[i]].theta - theta_body;
-        while (orient[i][0] <= MINUSPI) orient[i][0] += TWOPI;
+        while (orient[i][0] <= -MY_PI) orient[i][0] += MY_2PI;
-        while (orient[i][0] > MY_PI) orient[i][0] -= TWOPI;
+        while (orient[i][0] > MY_PI) orient[i][0] -= MY_2PI;
         if (orientflag == 4) orient[i][1] = orient[i][2] = orient[i][3] = 0.0;
       } else if (eflags[i] & TRIANGLE) {
         quatatom = tbonus[tri[i]].quat;

src/RIGID/fix_rigid.h

@@ -65,7 +65,6 @@ class FixRigid : public Fix {
   double dtv,dtf,dtq;
   double *step_respa;
   int triclinic;
-  double MINUSPI,TWOPI;
 
   char *inpfile;             // file to read rigid body attributes from
   int rstyle;               // SINGLE,MOLECULE,GROUP
@@ -137,9 +136,6 @@ class FixRigid : public Fix {
   class AtomVecLine *avec_line;
   class AtomVecTri *avec_tri;
 
-  int POINT,SPHERE,ELLIPSOID,LINE,TRIANGLE,DIPOLE;   // bitmasks for eflags
-  int OMEGA,ANGMOM,TORQUE;
-
   void image_shift();
   void set_xv();
   void set_v();

src/RIGID/fix_rigid_nh.cpp

@@ -33,14 +33,11 @@
 #include "kspace.h"
 #include "memory.h"
 #include "error.h"
+#include "rigid_const.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
-
+using namespace RigidConst;
-enum{NONE,XYZ,XY,YZ,XZ};     // same as in FixRigid
-enum{ISO,ANISO,TRICLINIC};   // same as in FixRigid
-
-#define EPSILON 1.0e-7
 
 /* ---------------------------------------------------------------------- */
 

src/RIGID/fix_rigid_nh_small.cpp

@@ -34,17 +34,12 @@
 #include "kspace.h"
 #include "memory.h"
 #include "error.h"
+#include "rigid_const.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
 using namespace MathExtra;
-
+using namespace RigidConst;
-enum{NONE,XYZ,XY,YZ,XZ};     // same as in FixRigid
-enum{ISO,ANISO,TRICLINIC};   // same as in FixRigid
-
-#define EPSILON 1.0e-7
-
-enum{FULL_BODY,INITIAL,FINAL,FORCE_TORQUE,VCM_ANGMOM,XCM_MASS,ITENSOR,DOF};
 
 /* ---------------------------------------------------------------------- */
 

src/RIGID/fix_rigid_small.cpp

@@ -38,34 +38,17 @@
 #include "hashlittle.h"
 #include "memory.h"
 #include "error.h"
+#include "rigid_const.h"
 
 #include <map>
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
 using namespace MathConst;
+using namespace RigidConst;
 
 #define RVOUS 1   // 0 for irregular, 1 for all2all
 
-#define MAXLINE 1024
-#define CHUNK 1024
-#define ATTRIBUTE_PERBODY 20
-
-#define TOLERANCE 1.0e-6
-#define EPSILON 1.0e-7
-#define BIG 1.0e20
-
-#define SINERTIA 0.4            // moment of inertia prefactor for sphere
-#define EINERTIA 0.2            // moment of inertia prefactor for ellipsoid
-#define LINERTIA (1.0/12.0)     // moment of inertia prefactor for line segment
-
-#define DELTA_BODY 10000
-
-enum{NONE,XYZ,XY,YZ,XZ};        // same as in FixRigid
-enum{ISO,ANISO,TRICLINIC};      // same as in FixRigid
-
-enum{FULL_BODY,INITIAL,FINAL,FORCE_TORQUE,VCM_ANGMOM,XCM_MASS,ITENSOR,DOF};
-
 /* ---------------------------------------------------------------------- */
 
 FixRigidSmall::FixRigidSmall(LAMMPS *lmp, int narg, char **arg) :
@@ -455,21 +438,6 @@ FixRigidSmall::FixRigidSmall(LAMMPS *lmp, int narg, char **arg) :
   comm_forward = 1 + bodysize;
   comm_reverse = 6;
 
-  // bitmasks for properties of extended particles
-
-  POINT = 1;
-  SPHERE = 2;
-  ELLIPSOID = 4;
-  LINE = 8;
-  TRIANGLE = 16;
-  DIPOLE = 32;
-  OMEGA = 64;
-  ANGMOM = 128;
-  TORQUE = 256;
-
-  MINUSPI = -MY_PI;
-  TWOPI = 2.0*MY_PI;
-
   // atom style pointers to particles that store extra info
 
   avec_ellipsoid = (AtomVecEllipsoid *) atom->style_match("ellipsoid");
@@ -1384,8 +1352,8 @@ void FixRigidSmall::set_xv()
         if (b->quat[3] >= 0.0) theta_body = 2.0*acos(b->quat[0]);
         else theta_body = -2.0*acos(b->quat[0]);
         theta = orient[i][0] + theta_body;
-        while (theta <= MINUSPI) theta += TWOPI;
+        while (theta <= -MY_PI) theta += MY_2PI;
-        while (theta > MY_PI) theta -= TWOPI;
+        while (theta > MY_PI) theta -= MY_2PI;
         lbonus[line[i]].theta = theta;
         omega[i][0] = b->omega[0];
         omega[i][1] = b->omega[1];
@@ -2155,8 +2123,8 @@ void FixRigidSmall::setup_bodies_static()
         if (b->quat[3] >= 0.0) theta_body = 2.0*acos(b->quat[0]);
         else theta_body = -2.0*acos(b->quat[0]);
         orient[i][0] = lbonus[line[i]].theta - theta_body;
-        while (orient[i][0] <= MINUSPI) orient[i][0] += TWOPI;
+        while (orient[i][0] <= -MY_PI) orient[i][0] += MY_2PI;
-        while (orient[i][0] > MY_PI) orient[i][0] -= TWOPI;
+        while (orient[i][0] > MY_PI) orient[i][0] -= MY_2PI;
         if (orientflag == 4) orient[i][1] = orient[i][2] = orient[i][3] = 0.0;
       } else if (eflags[i] & TRIANGLE) {
         quatatom = tbonus[tri[i]].quat;

src/RIGID/fix_rigid_small.h

@@ -72,7 +72,6 @@ class FixRigidSmall : public Fix {
   double dtv,dtf,dtq;
   double *step_respa;
   int triclinic;
-  double MINUSPI,TWOPI;
 
   char *inpfile;             // file to read rigid body attributes from
   int setupflag;            // 1 if body properties are setup, else 0
@@ -129,9 +128,6 @@ class FixRigidSmall : public Fix {
   int dorientflag;      // 1 if particles store dipole orientation
   int reinitflag;       // 1 if re-initialize rigid bodies between runs
 
-  int POINT,SPHERE,ELLIPSOID,LINE,TRIANGLE,DIPOLE;   // bitmasks for eflags
-  int OMEGA,ANGMOM,TORQUE;
-
   class AtomVecEllipsoid *avec_ellipsoid;
   class AtomVecLine *avec_line;
   class AtomVecTri *avec_tri;

src/RIGID/rigid_const.h

@@ -0,0 +1,54 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifndef LMP_RIGID_CONST_H
+#define LMP_RIGID_CONST_H
+
+namespace LAMMPS_NS {
+  namespace RigidConst {
+
+    enum{SINGLE,MOLECULE,GROUP};
+    enum{NONE,XYZ,XY,YZ,XZ};
+    enum{ISO,ANISO,TRICLINIC};
+    enum{FULL_BODY,INITIAL,FINAL,FORCE_TORQUE,VCM_ANGMOM,XCM_MASS,ITENSOR,DOF};
+
+    enum {POINT     = 1<<0,
+          SPHERE    = 1<<1,
+          ELLIPSOID = 1<<2,
+          LINE      = 1<<3,
+          TRIANGLE  = 1<<4,
+          DIPOLE    = 1<<5,
+          OMEGA     = 1<<6,
+          ANGMOM    = 1<<7,
+          TORQUE    = 1<<8
+    };
+    
+    static const double TOLERANCE = 1.0e-6;
+    static const double EPSILON   = 1.0e-7;
+    static const double BIG       = 1.0e20;
+
+    // moment of inertia prefactor for sphere
+    static const double SINERTIA = 0.4;
+    // moment of inertia prefactor for ellipsoid
+    static const double EINERTIA = 0.2;
+    // moment of inertia prefactor for line segment
+    static const double LINERTIA = 1.0/12.0;
+
+    static const int MAXLINE    = 1024;
+    static const int CHUNK      = 1024;
+    static const int DELTA_BODY = 10000;
+    static const int ATTRIBUTE_PERBODY = 20;
+  }
+}
+
+#endif

src/USER-OMP/fix_rigid_nh_omp.cpp

@@ -38,15 +38,12 @@
 
 #include "math_extra.h"
 #include "math_const.h"
+#include "rigid_const.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
 using namespace MathConst;
-
+using namespace RigidConst;
-enum{SINGLE,MOLECULE,GROUP};    // same as in FixRigid
-enum{ISO,ANISO,TRICLINIC};      // same as in FixRigid
-
-#define EINERTIA 0.4            // moment of inertia prefactor for ellipsoid
 
 typedef struct { double x,y,z; } dbl3_t;
 
@@ -770,8 +767,8 @@ void FixRigidNHOMP::set_xv_thr()
         if (quat[ibody][3] >= 0.0) theta_body = 2.0*acos(quat[ibody][0]);
         else theta_body = -2.0*acos(quat[ibody][0]);
         theta = orient[i][0] + theta_body;
-        while (theta <= MINUSPI) theta += TWOPI;
+        while (theta <= -MY_PI) theta += MY_2PI;
-        while (theta > MY_PI) theta -= TWOPI;
+        while (theta > MY_PI) theta -= MY_2PI;
         lbonus[line[i]].theta = theta;
         omega_one[i][0] = omega[ibody][0];
         omega_one[i][1] = omega[ibody][1];

src/USER-OMP/fix_rigid_omp.cpp

@@ -33,14 +33,12 @@
 
 #include "math_extra.h"
 #include "math_const.h"
+#include "rigid_const.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
 using namespace MathConst;
-
+using namespace RigidConst;
-enum{SINGLE,MOLECULE,GROUP};    // same as in FixRigid
-
-#define EINERTIA 0.2            // moment of inertia prefactor for ellipsoid
 
 typedef struct { double x,y,z; } dbl3_t;
 
@@ -488,8 +486,8 @@ void FixRigidOMP::set_xv_thr()
         if (quat[ibody][3] >= 0.0) theta_body = 2.0*acos(quat[ibody][0]);
         else theta_body = -2.0*acos(quat[ibody][0]);
         theta = orient[i][0] + theta_body;
-        while (theta <= MINUSPI) theta += TWOPI;
+        while (theta <= -MY_PI) theta += MY_2PI;
-        while (theta > MY_PI) theta -= TWOPI;
+        while (theta > MY_PI) theta -= MY_2PI;
         lbonus[line[i]].theta = theta;
         omega_one[i][0] = omega[ibody][0];
         omega_one[i][1] = omega[ibody][1];

src/USER-OMP/fix_rigid_small_omp.cpp

@@ -31,14 +31,12 @@
 
 #include "math_extra.h"
 #include "math_const.h"
+#include "rigid_const.h"
 
 using namespace LAMMPS_NS;
 using namespace FixConst;
 using namespace MathConst;
-
+using namespace RigidConst;
-#define EINERTIA 0.2            // moment of inertia prefactor for ellipsoid
-
-enum{FULL_BODY,INITIAL,FINAL,FORCE_TORQUE,VCM_ANGMOM,XCM_MASS,ITENSOR,DOF};
 
 typedef struct { double x,y,z; } dbl3_t;
 
@@ -427,8 +425,8 @@ void FixRigidSmallOMP::set_xv_thr()
         if (b.quat[3] >= 0.0) theta_body = 2.0*acos(b.quat[0]);
         else theta_body = -2.0*acos(b.quat[0]);
         theta = orient[i][0] + theta_body;
-        while (theta <= MINUSPI) theta += TWOPI;
+        while (theta <= -MY_PI) theta += MY_2PI;
-        while (theta > MY_PI) theta -= TWOPI;
+        while (theta > MY_PI) theta -= MY_2PI;
         lbonus[line[i]].theta = theta;
         omega[i][0] = b.omega[0];
         omega[i][1] = b.omega[1];