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Merge pull request #1146 from jrgissing/maxspecial_restarts 

put atom->maxspecial in restarts
This commit is contained in:
Axel Kohlmeyer 2018-10-09 17:55:24 +02:00 committed by GitHub
parent e7ca200e97 e024658cec
commit 962fd1df90
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GPG Key ID: 4AEE18F83AFDEB23
3 changed files with 7 additions and 5 deletions
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4
doc/src/special_bonds.txt
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@ -13,7 +13,7 @@ special_bonds command :h3
special_bonds keyword values ... :pre special_bonds keyword values ... :pre
one or more keyword/value pairs may be appended :ulb,l 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 {amber} values = none
{charmm} values = none {charmm} values = none
{dreiding} values = none {dreiding} values = none
@ -219,7 +219,7 @@ each time the command is issued.
[Default:] [Default:]
All 3 Lennard-Jones and 3 Coulombic weighting coefficients = 0.0, All 3 Lennard-Jones and 3 Coulombic weighting coefficients = 0.0,
angle = no, dihedral = no, and extra = 0. angle = no, dihedral = no.
:line :line

4
src/read_restart.cpp
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@ -64,7 +64,7 @@ enum{VERSION,SMALLINT,TAGINT,BIGINT,
ATOM_ID,ATOM_MAP_STYLE,ATOM_MAP_USER,ATOM_SORTFREQ,ATOM_SORTBIN, ATOM_ID,ATOM_MAP_STYLE,ATOM_MAP_USER,ATOM_SORTFREQ,ATOM_SORTBIN,
COMM_MODE,COMM_CUTOFF,COMM_VEL,NO_PAIR, COMM_MODE,COMM_CUTOFF,COMM_VEL,NO_PAIR,
EXTRA_BOND_PER_ATOM,EXTRA_ANGLE_PER_ATOM,EXTRA_DIHEDRAL_PER_ATOM, 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 #define LB_FACTOR 1.1
@ -926,6 +926,8 @@ void ReadRestart::header(int incompatible)
atom->extra_improper_per_atom = read_int(); atom->extra_improper_per_atom = read_int();
} else if (flag == EXTRA_SPECIAL_PER_ATOM) { } else if (flag == EXTRA_SPECIAL_PER_ATOM) {
force->special_extra = read_int(); 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"); } else error->all(FLERR,"Invalid flag in header section of restart file");

4
src/write_restart.cpp
View File

@ -63,7 +63,7 @@ enum{VERSION,SMALLINT,TAGINT,BIGINT,
ATOM_ID,ATOM_MAP_STYLE,ATOM_MAP_USER,ATOM_SORTFREQ,ATOM_SORTBIN, ATOM_ID,ATOM_MAP_STYLE,ATOM_MAP_USER,ATOM_SORTFREQ,ATOM_SORTBIN,
COMM_MODE,COMM_CUTOFF,COMM_VEL,NO_PAIR, COMM_MODE,COMM_CUTOFF,COMM_VEL,NO_PAIR,
EXTRA_BOND_PER_ATOM,EXTRA_ANGLE_PER_ATOM,EXTRA_DIHEDRAL_PER_ATOM, 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_ANGLE_PER_ATOM,atom->extra_angle_per_atom);
write_int(EXTRA_DIHEDRAL_PER_ATOM,atom->extra_dihedral_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_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 // -1 flag signals end of header