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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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72
src/fix_indent.cpp
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@ -417,25 +417,17 @@ void FixIndent::options(int narg, char **arg)
if (strcmp(arg[iarg],"sphere") == 0) {
if (iarg+5 > narg) error->all(FLERR,"Illegal fix indent command");
if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) {
int n = strlen(&arg[iarg+1][2]) + 1;
xstr = new char[n];
strcpy(xstr,&arg[iarg+1][2]);
if (utils::strmatch(arg[iarg+1],"^v_")) {
xstr = utils::strdup(arg[iarg+1]+2);
} else xvalue = 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;
ystr = new char[n];
strcpy(ystr,&arg[iarg+2][2]);
if (utils::strmatch(arg[iarg+2],"^v_")) {
ystr = utils::strdup(arg[iarg+2]+2);
} else yvalue = utils::numeric(FLERR,arg[iarg+2],false,lmp);
if (strstr(arg[iarg+3],"v_") == arg[iarg+3]) {
int n = strlen(&arg[iarg+3][2]) + 1;
zstr = new char[n];
strcpy(zstr,&arg[iarg+3][2]);
if (utils::strmatch(arg[iarg+3],"^v_")) {
zstr = utils::strdup(arg[iarg+3]+2);
} else zvalue = utils::numeric(FLERR,arg[iarg+3],false,lmp);
if (strstr(arg[iarg+4],"v_") == arg[iarg+4]) {
int n = strlen(&arg[iarg+4][2]) + 1;
rstr = new char[n];
strcpy(rstr,&arg[iarg+4][2]);
if (utils::strmatch(arg[iarg+4],"^v_")) {
rstr = utils::strdup(arg[iarg+4]+2);
} else rvalue = utils::numeric(FLERR,arg[iarg+4],false,lmp);
istyle = SPHERE;
@ -446,46 +438,32 @@ void FixIndent::options(int narg, char **arg)
if (strcmp(arg[iarg+1],"x") == 0) {
cdim = 0;
if (strstr(arg[iarg+2],"v_") == arg[iarg+2]) {
int n = strlen(&arg[iarg+2][2]) + 1;
ystr = new char[n];
strcpy(ystr,&arg[iarg+2][2]);
if (utils::strmatch(arg[iarg+2],"^v_")) {
ystr = utils::strdup(arg[iarg+2]+2);
} else yvalue = utils::numeric(FLERR,arg[iarg+2],false,lmp);
if (strstr(arg[iarg+3],"v_") == arg[iarg+3]) {
int n = strlen(&arg[iarg+3][2]) + 1;
zstr = new char[n];
strcpy(zstr,&arg[iarg+3][2]);
if (utils::strmatch(arg[iarg+3],"^v_")) {
zstr = utils::strdup(arg[iarg+3]+2);
} else zvalue = utils::numeric(FLERR,arg[iarg+3],false,lmp);
} else if (strcmp(arg[iarg+1],"y") == 0) {
cdim = 1;
if (strstr(arg[iarg+2],"v_") == arg[iarg+2]) {
int n = strlen(&arg[iarg+2][2]) + 1;
xstr = new char[n];
strcpy(xstr,&arg[iarg+2][2]);
if (utils::strmatch(arg[iarg+2],"^v_")) {
xstr = utils::strdup(arg[iarg+2]+2);
} else xvalue = utils::numeric(FLERR,arg[iarg+2],false,lmp);
if (strstr(arg[iarg+3],"v_") == arg[iarg+3]) {
int n = strlen(&arg[iarg+3][2]) + 1;
zstr = new char[n];
strcpy(zstr,&arg[iarg+3][2]);
if (utils::strmatch(arg[iarg+3],"^v_")) {
zstr = utils::strdup(arg[iarg+3]+2);
} else zvalue = utils::numeric(FLERR,arg[iarg+3],false,lmp);
} else if (strcmp(arg[iarg+1],"z") == 0) {
cdim = 2;
if (strstr(arg[iarg+2],"v_") == arg[iarg+2]) {
int n = strlen(&arg[iarg+2][2]) + 1;
xstr = new char[n];
strcpy(xstr,&arg[iarg+2][2]);
if (utils::strmatch(arg[iarg+2],"^v_")) {
xstr = utils::strdup(arg[iarg+2]+2);
} else xvalue = utils::numeric(FLERR,arg[iarg+2],false,lmp);
if (strstr(arg[iarg+3],"v_") == arg[iarg+3]) {
int n = strlen(&arg[iarg+3][2]) + 1;
ystr = new char[n];
strcpy(ystr,&arg[iarg+3][2]);
if (utils::strmatch(arg[iarg+3],"^v_")) {
ystr = utils::strdup(arg[iarg+3]+2);
} else yvalue = utils::numeric(FLERR,arg[iarg+3],false,lmp);
} else error->all(FLERR,"Illegal fix indent command");
if (strstr(arg[iarg+4],"v_") == arg[iarg+4]) {
int n = strlen(&arg[iarg+4][2]) + 1;
rstr = new char[n];
strcpy(rstr,&arg[iarg+4][2]);
if (utils::strmatch(arg[iarg+4],"^v_")) {
rstr = utils::strdup(arg[iarg+4]+2);
} else rvalue = utils::numeric(FLERR,arg[iarg+4],false,lmp);
istyle = CYLINDER;
@ -498,10 +476,8 @@ void FixIndent::options(int narg, char **arg)
else if (strcmp(arg[iarg+1],"z") == 0) cdim = 2;
else error->all(FLERR,"Illegal fix indent command");
if (strstr(arg[iarg+2],"v_") == arg[iarg+2]) {
int n = strlen(&arg[iarg+2][2]) + 1;
pstr = new char[n];
strcpy(pstr,&arg[iarg+2][2]);
if (utils::strmatch(arg[iarg+2],"^v_")) {
pstr = utils::strdup(arg[iarg+2]+2);
} else pvalue = utils::numeric(FLERR,arg[iarg+2],false,lmp);
if (strcmp(arg[iarg+3],"lo") == 0) planeside = -1;