Loading doc/src/Errors_messages.rst +4 −1 Original line number Diff line number Diff line Loading @@ -4801,6 +4801,9 @@ Doc page with :doc:`WARNING messages <Errors_warnings>` Atom IDs must be positive integers and within range of defined atoms. *Invalid atom ID in Groups section of molecule file* Self-explanatory. *Invalid atom ID in Impropers section of data file* Atom IDs must be positive integers and within range of defined atoms. Loading doc/src/molecule.rst +15 −0 Original line number Diff line number Diff line Loading @@ -148,6 +148,7 @@ appear if the value(s) are different than the default. * Na *angles* = # of angles Na in molecule, default = 0 * Nd *dihedrals* = # of dihedrals Nd in molecule, default = 0 * Ni *impropers* = # of impropers Ni in molecule, default = 0 * Ng *groups* = # of groups in molecule, default = 0 * Mtotal *mass* = total mass of molecule * Xc Yc Zc *com* = coordinates of center-of-mass of molecule * Ixx Iyy Izz Ixy Ixz Iyz *inertia* = 6 components of inertia tensor of molecule Loading Loading @@ -243,6 +244,20 @@ listed in order from 1 to Nlines, but LAMMPS does not check for this. ---------- *Groups* section: * one line per group * line syntax: ID a b c d ... * a,b,c,d,... = IDs of atoms in group The ID of a group can only contain alphanumeric characters and underscores. The atom IDs should be values from 1 to Natoms, where Natoms = # of atoms in the molecule. ---------- *Charges* section: * one line per atom Loading src/molecule.h +4 −0 Original line number Diff line number Diff line Loading @@ -379,6 +379,10 @@ E: Invalid Molecules section in molecule file Self-explanatory. E: Invalid atom ID in Groups section of molecule file Self-explanatory. E: Invalid Special Bond Counts section in molecule file Self-explanatory. Loading Loading
doc/src/Errors_messages.rst +4 −1 Original line number Diff line number Diff line Loading @@ -4801,6 +4801,9 @@ Doc page with :doc:`WARNING messages <Errors_warnings>` Atom IDs must be positive integers and within range of defined atoms. *Invalid atom ID in Groups section of molecule file* Self-explanatory. *Invalid atom ID in Impropers section of data file* Atom IDs must be positive integers and within range of defined atoms. Loading
doc/src/molecule.rst +15 −0 Original line number Diff line number Diff line Loading @@ -148,6 +148,7 @@ appear if the value(s) are different than the default. * Na *angles* = # of angles Na in molecule, default = 0 * Nd *dihedrals* = # of dihedrals Nd in molecule, default = 0 * Ni *impropers* = # of impropers Ni in molecule, default = 0 * Ng *groups* = # of groups in molecule, default = 0 * Mtotal *mass* = total mass of molecule * Xc Yc Zc *com* = coordinates of center-of-mass of molecule * Ixx Iyy Izz Ixy Ixz Iyz *inertia* = 6 components of inertia tensor of molecule Loading Loading @@ -243,6 +244,20 @@ listed in order from 1 to Nlines, but LAMMPS does not check for this. ---------- *Groups* section: * one line per group * line syntax: ID a b c d ... * a,b,c,d,... = IDs of atoms in group The ID of a group can only contain alphanumeric characters and underscores. The atom IDs should be values from 1 to Natoms, where Natoms = # of atoms in the molecule. ---------- *Charges* section: * one line per atom Loading
src/molecule.h +4 −0 Original line number Diff line number Diff line Loading @@ -379,6 +379,10 @@ E: Invalid Molecules section in molecule file Self-explanatory. E: Invalid atom ID in Groups section of molecule file Self-explanatory. E: Invalid Special Bond Counts section in molecule file Self-explanatory. Loading
