Unverified Commit 962fd1df authored by Axel Kohlmeyer's avatar Axel Kohlmeyer Committed by GitHub
Browse files

Merge pull request #1146 from jrgissing/maxspecial_restarts 

put atom->maxspecial in restarts
parents e7ca200e e024658c

doc/src/special_bonds.txt

+2 −2
Original line number Diff line number Diff line
@@ -13,7 +13,7 @@ special_bonds command :h3 
special_bonds keyword values ... :pre



one or more keyword/value pairs may be appended :ulb,l

keyword = {amber} or {charmm} or {dreiding} or {fene} or {lj/coul} or {lj} or {coul} or {angle} or {dihedral} or {extra} :l

keyword = {amber} or {charmm} or {dreiding} or {fene} or {lj/coul} or {lj} or {coul} or {angle} or {dihedral} :l

  {amber} values = none

  {charmm} values = none

  {dreiding} values = none
@@ -219,7 +219,7 @@ each time the command is issued. 
[Default:]



All 3 Lennard-Jones and 3 Coulombic weighting coefficients = 0.0,

angle = no, dihedral = no, and extra = 0.

angle = no, dihedral = no.



:line

src/read_restart.cpp

+3 −1
Original line number Diff line number Diff line
@@ -64,7 +64,7 @@ enum{VERSION,SMALLINT,TAGINT,BIGINT, 
     ATOM_ID,ATOM_MAP_STYLE,ATOM_MAP_USER,ATOM_SORTFREQ,ATOM_SORTBIN,

     COMM_MODE,COMM_CUTOFF,COMM_VEL,NO_PAIR,

     EXTRA_BOND_PER_ATOM,EXTRA_ANGLE_PER_ATOM,EXTRA_DIHEDRAL_PER_ATOM,

     EXTRA_IMPROPER_PER_ATOM,EXTRA_SPECIAL_PER_ATOM};

     EXTRA_IMPROPER_PER_ATOM,EXTRA_SPECIAL_PER_ATOM,ATOM_MAXSPECIAL};



#define LB_FACTOR 1.1
@@ -926,6 +926,8 @@ void ReadRestart::header(int incompatible) 
      atom->extra_improper_per_atom = read_int();

    } else if (flag == EXTRA_SPECIAL_PER_ATOM) {

      force->special_extra = read_int();

    } else if (flag == ATOM_MAXSPECIAL) {

      atom->maxspecial = read_int();



    } else error->all(FLERR,"Invalid flag in header section of restart file");

src/write_restart.cpp

+2 −2
Original line number Diff line number Diff line
@@ -63,7 +63,7 @@ enum{VERSION,SMALLINT,TAGINT,BIGINT, 
     ATOM_ID,ATOM_MAP_STYLE,ATOM_MAP_USER,ATOM_SORTFREQ,ATOM_SORTBIN,

     COMM_MODE,COMM_CUTOFF,COMM_VEL,NO_PAIR,

     EXTRA_BOND_PER_ATOM,EXTRA_ANGLE_PER_ATOM,EXTRA_DIHEDRAL_PER_ATOM,

     EXTRA_IMPROPER_PER_ATOM,EXTRA_SPECIAL_PER_ATOM};

     EXTRA_IMPROPER_PER_ATOM,EXTRA_SPECIAL_PER_ATOM,ATOM_MAXSPECIAL};



/* ---------------------------------------------------------------------- */
@@ -533,7 +533,7 @@ void WriteRestart::header() 
  write_int(EXTRA_ANGLE_PER_ATOM,atom->extra_angle_per_atom);

  write_int(EXTRA_DIHEDRAL_PER_ATOM,atom->extra_dihedral_per_atom);

  write_int(EXTRA_IMPROPER_PER_ATOM,atom->extra_improper_per_atom);

  write_int(EXTRA_SPECIAL_PER_ATOM,force->special_extra);

  write_int(ATOM_MAXSPECIAL,atom->maxspecial);



  // -1 flag signals end of header

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