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more use of ArgInfo class

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This commit is contained in:
Axel Kohlmeyer
2021-02-03 17:43:39 -05:00
parent 2f7d6672df
commit 4b15ffcf14
2 changed files with 43 additions and 72 deletions
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61
src/thermo.cpp
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@ -18,6 +18,7 @@
#include "thermo.h"
#include "angle.h"
#include "arg_info.h"
#include "atom.h"
#include "bond.h"
#include "comm.h"
@ -877,35 +878,25 @@ void Thermo::parse_fields(char *str)
} else if (word == "cellgamma") {
addfield("CellGamma",&Thermo::compute_cellgamma,FLOAT);
// compute value = c_ID, fix value = f_ID, variable value = v_ID
// count trailing [] and store int arguments
// compute value = c_ID, fix value = f_ID, variable value = v_ID
// count trailing [] and store int arguments
} else if ((word.substr(0, 2) == "c_") || (word.substr(0, 2) == "f_") ||
(word.substr(0, 2) == "v_")) {
} else {
ArgInfo argi(word);
int n = word.length() - 1;
char *id = new char[n];
strcpy(id, &word.c_str()[2]);
if ((argi.get_type() == ArgInfo::UNKNOWN)
|| (argi.get_type() == ArgInfo::NONE)
|| (argi.get_dim() > 2))
error->all(FLERR,"Unknown keyword in thermo_style custom command");
// parse zero or one or two trailing brackets from ID
// process zero or one or two trailing brackets
// argindex1,argindex2 = int inside each bracket pair, 0 if no bracket
char *ptr = strchr(id,'[');
if (ptr == nullptr) argindex1[nfield] = argindex2[nfield] = 0;
else {
*ptr = '\0';
argindex1[nfield] =
(int) input->variable->int_between_brackets(ptr,0);
ptr++;
if (*ptr == '[') {
argindex2[nfield] =
(int) input->variable->int_between_brackets(ptr,0);
ptr++;
} else argindex2[nfield] = 0;
}
argindex1[nfield] = argi.get_index1();
argindex2[nfield] = (argi.get_dim() > 1) ? argi.get_index2() : 0;
if (word[0] == 'c') {
n = modify->find_compute(id);
if (argi.get_type() == ArgInfo::COMPUTE) {
int n = modify->find_compute(argi.get_name());
if (n < 0) error->all(FLERR,"Could not find thermo custom compute ID");
if (argindex1[nfield] == 0 && modify->compute[n]->scalar_flag == 0)
error->all(FLERR,"Thermo compute does not compute scalar");
@ -927,15 +918,15 @@ void Thermo::parse_fields(char *str)
}
if (argindex1[nfield] == 0)
field2index[nfield] = add_compute(id, SCALAR);
field2index[nfield] = add_compute(argi.get_name(), SCALAR);
else if (argindex2[nfield] == 0)
field2index[nfield] = add_compute(id, VECTOR);
field2index[nfield] = add_compute(argi.get_name(), VECTOR);
else
field2index[nfield] = add_compute(id, ARRAY);
field2index[nfield] = add_compute(argi.get_name(), ARRAY);
addfield(word.c_str(), &Thermo::compute_compute, FLOAT);
} else if (word[0] == 'f') {
n = modify->find_fix(id);
} else if (argi.get_type() == ArgInfo::FIX) {
int n = modify->find_fix(argi.get_name());
if (n < 0) error->all(FLERR,"Could not find thermo custom fix ID");
if (argindex1[nfield] == 0 && modify->fix[n]->scalar_flag == 0)
error->all(FLERR,"Thermo fix does not compute scalar");
@ -956,11 +947,11 @@ void Thermo::parse_fields(char *str)
error->all(FLERR,"Thermo fix array is accessed out-of-range");
}
field2index[nfield] = add_fix(id);
field2index[nfield] = add_fix(argi.get_name());
addfield(word.c_str(), &Thermo::compute_fix, FLOAT);
} else if (word[0] == 'v') {
n = input->variable->find(id);
} else if (argi.get_type() == ArgInfo::VARIABLE) {
int n = input->variable->find(argi.get_name());
if (n < 0)
error->all(FLERR,"Could not find thermo custom variable name");
if (argindex1[nfield] == 0 && input->variable->equalstyle(n) == 0)
@ -972,14 +963,10 @@ void Thermo::parse_fields(char *str)
if (argindex2[nfield])
error->all(FLERR,"Thermo custom variable cannot have two indices");
field2index[nfield] = add_variable(id);
field2index[nfield] = add_variable(argi.get_name());
addfield(word.c_str(), &Thermo::compute_variable, FLOAT);
}
delete [] id;
} else error->all(FLERR,"Unknown keyword in thermo_style custom command");
}
}
}