git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13364 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/RIGID/fix_rigid.cpp

@@ -42,9 +42,9 @@ enum{SINGLE,MOLECULE,GROUP};
 enum{NONE,XYZ,XY,YZ,XZ};
 enum{ISO,ANISO,TRICLINIC};
 
-#define MAXLINE 256
+#define MAXLINE 1024
 #define CHUNK 1024
-#define ATTRIBUTE_PERBODY 11
+#define ATTRIBUTE_PERBODY 17
 
 #define TOLERANCE 1.0e-6
 #define EPSILON 1.0e-7
@@ -677,6 +677,7 @@ void FixRigid::init()
   if (!setupflag) {
     setup_bodies_static();
     if (!infile) setup_bodies_dynamic();
+    setupflag = 1;
   }
 
   // temperature scale factor
@@ -709,11 +710,6 @@ void FixRigid::setup(int vflag)
 {
   int i,n,ibody;
 
-  // setup_bodies_dynamic sets vcm and angmom
-  // so angmom_to_omega() and set_v() below will set per-atom vels correctly
-  // re-calling it every run allows reset of body/atom velocities between runs
-
-
   // fcm = force on center-of-mass of each rigid body
 
   double **f = atom->f;

src/RIGID/fix_rigid_small.cpp

@@ -2299,6 +2299,7 @@ void FixRigidSmall::setup_bodies_dynamic()
    flag inbody = 0 for local bodies this proc initializes from file
    nlines = # of lines of rigid body info, 0 is OK
    one line = rigid-ID mass xcm ycm zcm ixx iyy izz ixy ixz iyz
+              vxcm vycm vzcm lx ly lz
    where rigid-ID = mol-ID for fix rigid/small
 ------------------------------------------------------------------------- */
 
@@ -2364,7 +2365,7 @@ void FixRigidSmall::readfile(int which, double **array, int *inbody)
     // loop over lines of rigid body attributes
     // tokenize the line into values
     // id = rigid body ID = mol-ID
-    // for which = 0, store mass/com in vec/array
+    // for which = 0, store all but inertia directly in body struct
     // for which = 1, store inertia tensor array, invert 3,4,5 values to Voigt
 
     for (int i = 0; i < nchunk; i++) {