Unverified Commit be0587ea authored by Axel Kohlmeyer's avatar Axel Kohlmeyer Committed by GitHub
Browse files

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

Consolidate constants and enumerators across rigid fix styles
parents ce7c3e68 493f1cf6

src/RIGID/fix_rigid.cpp

+6 −34
Original line number Diff line number Diff line
@@ -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;



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

using namespace RigidConst;



/* ---------------------------------------------------------------------- */
@@ -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 -= TWOPI;

        while (theta <= -MY_PI) theta += MY_2PI;

        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] -= TWOPI;

        while (orient[i][0] <= -MY_PI) orient[i][0] += MY_2PI;

        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

+0 −4
Original line number Diff line number Diff line
@@ -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

+2 −5
Original line number Diff line number Diff line
@@ -33,14 +33,11 @@ 
#include "kspace.h"

#include "memory.h"

#include "error.h"

#include "rigid_const.h"



using namespace LAMMPS_NS;

using namespace FixConst;



enum{NONE,XYZ,XY,YZ,XZ};     // same as in FixRigid

enum{ISO,ANISO,TRICLINIC};   // same as in FixRigid



#define EPSILON 1.0e-7

using namespace RigidConst;



/* ---------------------------------------------------------------------- */

src/RIGID/fix_rigid_nh_small.cpp

+2 −7
Original line number Diff line number Diff line
@@ -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;



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};

using namespace RigidConst;



/* ---------------------------------------------------------------------- */

src/RIGID/fix_rigid_small.cpp

+6 −38
Original line number Diff line number Diff line
@@ -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 -= TWOPI;

        while (theta <= -MY_PI) theta += MY_2PI;

        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] -= TWOPI;

        while (orient[i][0] <= -MY_PI) orient[i][0] += MY_2PI;

        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;

CRA Git | Maintained and supported by SUSTech CRA and CCSE