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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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42
src/fix_gravity.cpp
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@ -53,10 +53,8 @@ FixGravity::FixGravity(LAMMPS *lmp, int narg, char **arg) :
mstr = vstr = pstr = tstr = xstr = ystr = zstr = nullptr;
mstyle = vstyle = pstyle = tstyle = xstyle = ystyle = zstyle = CONSTANT;
if (strstr(arg[3],"v_") == arg[3]) {
int n = strlen(&arg[3][2]) + 1;
mstr = new char[n];
strcpy(mstr,&arg[3][2]);
if (utils::strmatch(arg[3],"^v_")) {
mstr = utils::strdup(arg[3]+2);
mstyle = EQUAL;
} else {
magnitude = utils::numeric(FLERR,arg[3],false,lmp);
@ -68,10 +66,8 @@ FixGravity::FixGravity(LAMMPS *lmp, int narg, char **arg) :
if (strcmp(arg[4],"chute") == 0) {
if (narg < 6) error->all(FLERR,"Illegal fix gravity command");
style = CHUTE;
if (strstr(arg[5],"v_") == arg[5]) {
int n = strlen(&arg[5][2]) + 1;
vstr = new char[n];
strcpy(vstr,&arg[5][2]);
if (utils::strmatch(arg[5],"^v_")) {
vstr = utils::strdup(arg[5]+2);
vstyle = EQUAL;
} else {
vert = utils::numeric(FLERR,arg[5],false,lmp);
@ -82,19 +78,15 @@ FixGravity::FixGravity(LAMMPS *lmp, int narg, char **arg) :
} else if (strcmp(arg[4],"spherical") == 0) {
if (narg < 7) error->all(FLERR,"Illegal fix gravity command");
style = SPHERICAL;
if (strstr(arg[5],"v_") == arg[5]) {
int n = strlen(&arg[5][2]) + 1;
pstr = new char[n];
strcpy(pstr,&arg[5][2]);
if (utils::strmatch(arg[5],"^v_")) {
pstr = utils::strdup(arg[5]+2);
pstyle = EQUAL;
} else {
phi = utils::numeric(FLERR,arg[5],false,lmp);
pstyle = CONSTANT;
}
if (strstr(arg[6],"v_") == arg[6]) {
int n = strlen(&arg[6][2]) + 1;
tstr = new char[n];
strcpy(tstr,&arg[6][2]);
if (utils::strmatch(arg[6],"^v_")) {
tstr = utils::strdup(arg[6]+2);
tstyle = EQUAL;
} else {
theta = utils::numeric(FLERR,arg[6],false,lmp);
@ -105,28 +97,22 @@ FixGravity::FixGravity(LAMMPS *lmp, int narg, char **arg) :
} else if (strcmp(arg[4],"vector") == 0) {
if (narg < 8) error->all(FLERR,"Illegal fix gravity command");
style = VECTOR;
if (strstr(arg[5],"v_") == arg[5]) {
int n = strlen(&arg[5][2]) + 1;
xstr = new char[n];
strcpy(xstr,&arg[5][2]);
if (utils::strmatch(arg[5],"^v_")) {
xstr = utils::strdup(arg[5]+2);
xstyle = EQUAL;
} else {
xdir = utils::numeric(FLERR,arg[5],false,lmp);
xstyle = CONSTANT;
}
if (strstr(arg[6],"v_") == arg[6]) {
int n = strlen(&arg[6][2]) + 1;
ystr = new char[n];
strcpy(ystr,&arg[6][2]);
if (utils::strmatch(arg[6],"^v_")) {
ystr = utils::strdup(arg[6]+2);
ystyle = EQUAL;
} else {
ydir = utils::numeric(FLERR,arg[6],false,lmp);
ystyle = CONSTANT;
}
if (strstr(arg[7],"v_") == arg[7]) {
int n = strlen(&arg[7][2]) + 1;
zstr = new char[n];
strcpy(zstr,&arg[7][2]);
if (utils::strmatch(arg[7],"^v_")) {
zstr = utils::strdup(arg[7]+2);
zstyle = EQUAL;
} else {
zdir = utils::numeric(FLERR,arg[7],false,lmp);