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Merge branch 'master' into thermo-energy

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# Conflicts:
#	doc/src/fix_ti_spring.rst
#	src/RIGID/fix_rigid_small.cpp
#	src/fix_langevin.cpp
#	src/fix_temp_berendsen.cpp
#	src/fix_temp_csld.cpp
#	src/fix_temp_csvr.cpp
#	src/fix_temp_rescale.cpp
#	src/thermo.cpp
This commit is contained in:
Axel Kohlmeyer
2021-02-08 15:18:04 -05:00
parent bca3164fc4 a3a84c4493
commit 33939a0e26
1318 changed files with 36902 additions and 51251 deletions
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24
src/fix_wall.cpp
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@ -80,20 +80,16 @@ FixWall::FixWall(LAMMPS *lmp, int narg, char **arg) :
int side = wallwhich[nwall] % 2;
if (side == 0) coord0[nwall] = domain->boxlo[dim];
else coord0[nwall] = domain->boxhi[dim];
} else if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) {
} else if (utils::strmatch(arg[iarg+1],"^v_")) {
xstyle[nwall] = VARIABLE;
int n = strlen(&arg[iarg+1][2]) + 1;
xstr[nwall] = new char[n];
strcpy(xstr[nwall],&arg[iarg+1][2]);
xstr[nwall] = utils::strdup(arg[iarg+1]+2);
} else {
xstyle[nwall] = CONSTANT;
coord0[nwall] = utils::numeric(FLERR,arg[iarg+1],false,lmp);
}
if (strstr(arg[iarg+2],"v_") == arg[iarg+2]) {
int n = strlen(&arg[iarg+2][2]) + 1;
estr[nwall] = new char[n];
strcpy(estr[nwall],&arg[iarg+2][2]);
if (utils::strmatch(arg[iarg+2],"^v_")) {
estr[nwall] = utils::strdup(arg[iarg+2]+2);
estyle[nwall] = VARIABLE;
} else {
epsilon[nwall] = utils::numeric(FLERR,arg[iarg+2],false,lmp);
@ -101,10 +97,8 @@ FixWall::FixWall(LAMMPS *lmp, int narg, char **arg) :
}
if (utils::strmatch(style,"^wall/morse")) {
if (strstr(arg[iarg+3],"v_") == arg[iarg+3]) {
int n = strlen(&arg[iarg+3][2]) + 1;
astr[nwall] = new char[n];
strcpy(astr[nwall],&arg[iarg+3][2]);
if (utils::strmatch(arg[iarg+3],"^v_")) {
astr[nwall] = utils::strdup(arg[iarg+3]+2);
astyle[nwall] = VARIABLE;
} else {
alpha[nwall] = utils::numeric(FLERR,arg[iarg+3],false,lmp);
@ -113,10 +107,8 @@ FixWall::FixWall(LAMMPS *lmp, int narg, char **arg) :
++iarg;
}
if (strstr(arg[iarg+3],"v_") == arg[iarg+3]) {
int n = strlen(&arg[iarg+3][2]) + 1;
sstr[nwall] = new char[n];
strcpy(sstr[nwall],&arg[iarg+3][2]);
if (utils::strmatch(arg[iarg+3],"^v_")) {
sstr[nwall] = utils::strdup(arg[iarg+3]+2);
sstyle[nwall] = VARIABLE;
} else {
sigma[nwall] = utils::numeric(FLERR,arg[iarg+3],false,lmp);