Initalizing nullptrs, fixing labels, small errors in doc, and sign errors in rot sliding damp

doc/src/bond_bpm_rotational.rst

@@ -105,7 +105,7 @@ radial normal vector, and :math:`\vec{v}` is the velocity difference
 between the two particles. Similarly, tangential forces are applied to
 each atom proportional to the relative differences in sliding
 velocities with a constant prefactor :math:`\gamma_s` (:ref:`(Wang et
-al.) <Wang2015>) along with their associated torques. The rolling and
+al.) <Wang2015>`) along with their associated torques. The rolling and
 twisting components of the relative angular velocities of the two
 atoms are also damped by applying torques with prefactors of
 :math:`\gamma_r` and :math:`\gamma_t`, respectively.
@@ -117,16 +117,16 @@ or :doc:`read_restart <read_restart>` commands:
 
 * :math:`k_r`           (force/distance units)
 * :math:`k_s`           (force/distance units)
-* :math:`k_t`           (force units)
-* :math:`k_b`           (force units)
+* :math:`k_t`           (force*distance/radians units)
+* :math:`k_b`           (force*distance/radians units)
 * :math:`f_{r,c}`       (force units)
 * :math:`f_{s,c}`       (force units)
 * :math:`\tau_{b,c}`    (force*distance units)
 * :math:`\tau_{t,c}`    (force*distance units)
 * :math:`\gamma_n`      (force/velocity units)
 * :math:`\gamma_s`      (force/velocity units)
-* :math:`\gamma_r`      (distance*force/seconds/radians units)
-* :math:`\gamma_t`      (distance*force/seconds/radians units)
+* :math:`\gamma_r`      (force*distance/velocity units)
+* :math:`\gamma_t`      (force*distance/velocity units)
 
 By default, pair forces are not calculated between bonded particles.
 Pair forces can alternatively be overlaid on top of bond forces using

src/BPM/bond_bpm.cpp

@@ -113,7 +113,7 @@ void BondBPM::init_style()
   } else {
     // Require atoms know about all of their bonds and if they break
     if (force->newton_bond)
-      error->all(FLERR,"Without overlay/pair, BPM bond sytles require Newton bond off");
+      error->all(FLERR,"Without overlay/pair, BPM bond styles require Newton bond off");
 
     // special lj must be 0 1 1 to censor pair forces between bonded particles
     // special coulomb must be 1 1 1 to ensure all pairs are included in the

src/BPM/bond_bpm.h

@@ -81,16 +81,16 @@ E: Illegal bond_style command
 
 Self-explanatory.
 
-E: Bond style bpm/rotational must include at least one value to output
+E: Bond style bpm must include at least one value to output
 
 Must include at least one bond property to store in fix store/local
 
-E: Bond style bpm/rotational cannot be used with 3,4-body interactions
+E: Bond style bpm cannot be used with 3,4-body interactions
 
 No angle, dihedral, or improper styles can be defined when using
-bond style bpm/rotational.
+bond style bpm.
 
-E: Bond style bpm/rotational cannot be used with atom style template
+E: Bond style bpm cannot be used with atom style template
 
 This bond style can change the bond topology which is not
 allowed with this atom style.

src/BPM/bond_bpm_rotational.cpp

@@ -37,6 +37,18 @@ using namespace MathExtra;
 
 BondBPMRotational::BondBPMRotational(LAMMPS *lmp) : BondBPM(lmp)
 {
+  Kr = nullptr;
+  Ks = nullptr;
+  Kt = nullptr;
+  Kb = nullptr;
+  Fcr = nullptr;
+  Fcs = nullptr;
+  Tct = nullptr;
+  Tcb = nullptr;
+  gnorm = nullptr;
+  gslide = nullptr;
+  groll = nullptr;
+  gtwist = nullptr;
   partial_flag = 1;
 }
 
@@ -392,16 +404,15 @@ void BondBPMRotational::damping_forces(int i1, int i2, int type, double& Fr,
   MathExtra::sub3(v[i2], vn2, vt2);
 
   MathExtra::sub3(vt2, vt1, tmp);
-  MathExtra::scale3(-0.5, tmp);
+  MathExtra::scale3(0.5, tmp);
 
   MathExtra::cross3(omega[i1], r, s1);
-  MathExtra::scale3(0.5, s1);
+  MathExtra::scale3(-0.5, s1);
   MathExtra::sub3(s1, tmp, s1); // Eq 12
 
   MathExtra::cross3(omega[i2], r, s2);
-  MathExtra::scale3(-0.5,s2);
+  MathExtra::scale3(0.5,s2);
   MathExtra::add3(s2, tmp, s2); // Eq 13
-  MathExtra::scale3(-0.5,s2);
 
   MathExtra::sub3(s1, s2, tmp);
   MathExtra::scale3(gslide[type], tmp);
@@ -409,7 +420,7 @@ void BondBPMRotational::damping_forces(int i1, int i2, int type, double& Fr,
 
   // Apply corresponding torque
   MathExtra::cross3(r,tmp,tdamp);
-  MathExtra::scale3(-0.5, tdamp); // 0.5*r points from particle 2 to midpoint
+  MathExtra::scale3(0.5, tdamp);
   MathExtra::add3(torque1on2, tdamp, torque1on2);
   MathExtra::add3(torque2on1, tdamp, torque2on1);
 
@@ -624,7 +635,7 @@ void BondBPMRotational::coeff(int narg, char **arg)
 }
 
 /* ----------------------------------------------------------------------
-   check if pair defined and special_bond settings are valid
+   check for correct settings and create fix 
 ------------------------------------------------------------------------- */
 
 void BondBPMRotational::init_style()

src/BPM/bond_bpm_spring.cpp

@@ -32,6 +32,9 @@ using namespace LAMMPS_NS;
 
 BondBPMSpring::BondBPMSpring(LAMMPS *lmp) : BondBPM(lmp)
 {
+  k = nullptr;
+  ecrit = nullptr;
+  gamma = nullptr;
   partial_flag = 1;
 }
 
@@ -265,7 +268,7 @@ void BondBPMSpring::coeff(int narg, char **arg)
 }
 
 /* ----------------------------------------------------------------------
-   check if pair defined and special_bond settings are valid
+   check for correct settings and create fix
 ------------------------------------------------------------------------- */
 
 void BondBPMSpring::init_style()

src/BPM/bond_bpm_spring.h

@@ -60,16 +60,8 @@ E: Incorrect args for bond coefficients
 
 Self-explanatory.  Check the input script or data file.
 
-E: Bond bpm/rotational requires atom style sphere/bpm
-
-Self-explanatory.
-
 E: Bond style bpm requires 1-3 and 1-4 special weights of 1.0
 
 Self-explanatory.
 
-W: Bond style bpm/rotational not intended for 2d use, may be inefficient
-
-This bond style will perform a lot of unnecessary calculations in 2d
-
 */

src/fix_store_local.cpp

@@ -82,7 +82,7 @@ void FixStoreLocal::add_data(double *input_data, int i, int j)
   if (nvalues == 1) {
     vector[ncount] = input_data[0];
   } else {
-    for (int i = 0; i < nvalues; i++) array[ncount][i] = input_data[i];
+    for (int n = 0; n < nvalues; n++) array[ncount][n] = input_data[n];
   }
 
   ncount += 1;