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put consistent definition of INVOKED_* constants as enumerator into compute.h

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This commit is contained in:
Axel Kohlmeyer
2021-01-31 20:13:47 -05:00
parent 222d842b45
commit 48f15e485d
33 changed files with 187 additions and 243 deletions
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87
src/thermo.cpp
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@ -73,9 +73,6 @@ enum{ONELINE,MULTILINE};
enum{INT,FLOAT,BIGINT};
enum{SCALAR,VECTOR,ARRAY};
#define INVOKED_SCALAR 1
#define INVOKED_VECTOR 2
#define INVOKED_ARRAY 4
#define DELTA 8
@ -339,19 +336,19 @@ void Thermo::compute(int flag)
for (i = 0; i < ncompute; i++)
if (compute_which[i] == SCALAR) {
if (!(computes[i]->invoked_flag & INVOKED_SCALAR)) {
if (!(computes[i]->invoked_flag & Compute::INVOKED_SCALAR)) {
computes[i]->compute_scalar();
computes[i]->invoked_flag |= INVOKED_SCALAR;
computes[i]->invoked_flag |= Compute::INVOKED_SCALAR;
}
} else if (compute_which[i] == VECTOR) {
if (!(computes[i]->invoked_flag & INVOKED_VECTOR)) {
if (!(computes[i]->invoked_flag & Compute::INVOKED_VECTOR)) {
computes[i]->compute_vector();
computes[i]->invoked_flag |= INVOKED_VECTOR;
computes[i]->invoked_flag |= Compute::INVOKED_VECTOR;
}
} else if (compute_which[i] == ARRAY) {
if (!(computes[i]->invoked_flag & INVOKED_ARRAY)) {
if (!(computes[i]->invoked_flag & Compute::INVOKED_ARRAY)) {
computes[i]->compute_array();
computes[i]->invoked_flag |= INVOKED_ARRAY;
computes[i]->invoked_flag |= Compute::INVOKED_ARRAY;
}
}
@ -1161,9 +1158,9 @@ int Thermo::evaluate_keyword(const char *word, double *answer)
if (temperature->invoked_scalar != update->ntimestep)
error->all(FLERR,"Compute used in variable thermo keyword between runs "
"is not current");
} else if (!(temperature->invoked_flag & INVOKED_SCALAR)) {
} else if (!(temperature->invoked_flag & Compute::INVOKED_SCALAR)) {
temperature->compute_scalar();
temperature->invoked_flag |= INVOKED_SCALAR;
temperature->invoked_flag |= Compute::INVOKED_SCALAR;
}
compute_temp();
@ -1175,9 +1172,9 @@ int Thermo::evaluate_keyword(const char *word, double *answer)
if (pressure->invoked_scalar != update->ntimestep)
error->all(FLERR,"Compute used in variable thermo keyword between runs "
"is not current");
} else if (!(pressure->invoked_flag & INVOKED_SCALAR)) {
} else if (!(pressure->invoked_flag & Compute::INVOKED_SCALAR)) {
pressure->compute_scalar();
pressure->invoked_flag |= INVOKED_SCALAR;
pressure->invoked_flag |= Compute::INVOKED_SCALAR;
}
compute_press();
@ -1191,7 +1188,7 @@ int Thermo::evaluate_keyword(const char *word, double *answer)
"is not current");
} else {
pe->compute_scalar();
pe->invoked_flag |= INVOKED_SCALAR;
pe->invoked_flag |= Compute::INVOKED_SCALAR;
}
compute_pe();
@ -1203,9 +1200,9 @@ int Thermo::evaluate_keyword(const char *word, double *answer)
if (temperature->invoked_scalar != update->ntimestep)
error->all(FLERR,"Compute used in variable thermo keyword between runs "
"is not current");
} else if (!(temperature->invoked_flag & INVOKED_SCALAR)) {
} else if (!(temperature->invoked_flag & Compute::INVOKED_SCALAR)) {
temperature->compute_scalar();
temperature->invoked_flag |= INVOKED_SCALAR;
temperature->invoked_flag |= Compute::INVOKED_SCALAR;
}
compute_ke();
@ -1219,7 +1216,7 @@ int Thermo::evaluate_keyword(const char *word, double *answer)
"is not current");
} else {
pe->compute_scalar();
pe->invoked_flag |= INVOKED_SCALAR;
pe->invoked_flag |= Compute::INVOKED_SCALAR;
}
if (!temperature)
error->all(FLERR,"Thermo keyword in variable requires "
@ -1228,9 +1225,9 @@ int Thermo::evaluate_keyword(const char *word, double *answer)
if (temperature->invoked_scalar != update->ntimestep)
error->all(FLERR,"Compute used in variable thermo keyword between runs "
"is not current");
} else if (!(temperature->invoked_flag & INVOKED_SCALAR)) {
} else if (!(temperature->invoked_flag & Compute::INVOKED_SCALAR)) {
temperature->compute_scalar();
temperature->invoked_flag |= INVOKED_SCALAR;
temperature->invoked_flag |= Compute::INVOKED_SCALAR;
}
compute_etotal();
@ -1244,7 +1241,7 @@ int Thermo::evaluate_keyword(const char *word, double *answer)
"is not current");
} else {
pe->compute_scalar();
pe->invoked_flag |= INVOKED_SCALAR;
pe->invoked_flag |= Compute::INVOKED_SCALAR;
}
if (!temperature)
error->all(FLERR,"Thermo keyword in variable requires "
@ -1253,9 +1250,9 @@ int Thermo::evaluate_keyword(const char *word, double *answer)
if (temperature->invoked_scalar != update->ntimestep)
error->all(FLERR,"Compute used in variable thermo keyword between runs "
"is not current");
} else if (!(temperature->invoked_flag & INVOKED_SCALAR)) {
} else if (!(temperature->invoked_flag & Compute::INVOKED_SCALAR)) {
temperature->compute_scalar();
temperature->invoked_flag |= INVOKED_SCALAR;
temperature->invoked_flag |= Compute::INVOKED_SCALAR;
}
if (!pressure)
error->all(FLERR,"Thermo keyword in variable requires "
@ -1264,9 +1261,9 @@ int Thermo::evaluate_keyword(const char *word, double *answer)
if (pressure->invoked_scalar != update->ntimestep)
error->all(FLERR,"Compute used in variable thermo keyword between runs "
"is not current");
} else if (!(pressure->invoked_flag & INVOKED_SCALAR)) {
} else if (!(pressure->invoked_flag & Compute::INVOKED_SCALAR)) {
pressure->compute_scalar();
pressure->invoked_flag |= INVOKED_SCALAR;
pressure->invoked_flag |= Compute::INVOKED_SCALAR;
}
compute_enthalpy();
@ -1276,7 +1273,7 @@ int Thermo::evaluate_keyword(const char *word, double *answer)
if (!pe)
error->all(FLERR,
"Thermo keyword in variable requires thermo to use/init pe");
pe->invoked_flag |= INVOKED_SCALAR;
pe->invoked_flag |= Compute::INVOKED_SCALAR;
compute_evdwl();
} else if (strcmp(word,"ecoul") == 0) {
@ -1285,7 +1282,7 @@ int Thermo::evaluate_keyword(const char *word, double *answer)
if (!pe)
error->all(FLERR,
"Thermo keyword in variable requires thermo to use/init pe");
pe->invoked_flag |= INVOKED_SCALAR;
pe->invoked_flag |= Compute::INVOKED_SCALAR;
compute_ecoul();
} else if (strcmp(word,"epair") == 0) {
@ -1294,7 +1291,7 @@ int Thermo::evaluate_keyword(const char *word, double *answer)
if (!pe)
error->all(FLERR,
"Thermo keyword in variable requires thermo to use/init pe");
pe->invoked_flag |= INVOKED_SCALAR;
pe->invoked_flag |= Compute::INVOKED_SCALAR;
compute_epair();
} else if (strcmp(word,"ebond") == 0) {
@ -1303,7 +1300,7 @@ int Thermo::evaluate_keyword(const char *word, double *answer)
if (!pe)
error->all(FLERR,
"Thermo keyword in variable requires thermo to use/init pe");
pe->invoked_flag |= INVOKED_SCALAR;
pe->invoked_flag |= Compute::INVOKED_SCALAR;
compute_ebond();
} else if (strcmp(word,"eangle") == 0) {
@ -1312,7 +1309,7 @@ int Thermo::evaluate_keyword(const char *word, double *answer)
if (!pe)
error->all(FLERR,
"Thermo keyword in variable requires thermo to use/init pe");
pe->invoked_flag |= INVOKED_SCALAR;
pe->invoked_flag |= Compute::INVOKED_SCALAR;
compute_eangle();
} else if (strcmp(word,"edihed") == 0) {
@ -1321,7 +1318,7 @@ int Thermo::evaluate_keyword(const char *word, double *answer)
if (!pe)
error->all(FLERR,
"Thermo keyword in variable requires thermo to use/init pe");
pe->invoked_flag |= INVOKED_SCALAR;
pe->invoked_flag |= Compute::INVOKED_SCALAR;
compute_edihed();
} else if (strcmp(word,"eimp") == 0) {
@ -1330,7 +1327,7 @@ int Thermo::evaluate_keyword(const char *word, double *answer)
if (!pe)
error->all(FLERR,
"Thermo keyword in variable requires thermo to use/init pe");
pe->invoked_flag |= INVOKED_SCALAR;
pe->invoked_flag |= Compute::INVOKED_SCALAR;
compute_eimp();
} else if (strcmp(word,"emol") == 0) {
@ -1339,7 +1336,7 @@ int Thermo::evaluate_keyword(const char *word, double *answer)
if (!pe)
error->all(FLERR,
"Thermo keyword in variable requires thermo to use/init pe");
pe->invoked_flag |= INVOKED_SCALAR;
pe->invoked_flag |= Compute::INVOKED_SCALAR;
compute_emol();
} else if (strcmp(word,"elong") == 0) {
@ -1348,7 +1345,7 @@ int Thermo::evaluate_keyword(const char *word, double *answer)
if (!pe)
error->all(FLERR,
"Thermo keyword in variable requires thermo to use/init pe");
pe->invoked_flag |= INVOKED_SCALAR;
pe->invoked_flag |= Compute::INVOKED_SCALAR;
compute_elong();
} else if (strcmp(word,"etail") == 0) {
@ -1385,9 +1382,9 @@ int Thermo::evaluate_keyword(const char *word, double *answer)
if (pressure->invoked_vector != update->ntimestep)
error->all(FLERR,"Compute used in variable thermo keyword between runs "
"is not current");
} else if (!(pressure->invoked_flag & INVOKED_VECTOR)) {
} else if (!(pressure->invoked_flag & Compute::INVOKED_VECTOR)) {
pressure->compute_vector();
pressure->invoked_flag |= INVOKED_VECTOR;
pressure->invoked_flag |= Compute::INVOKED_VECTOR;
}
compute_pxx();
@ -1399,9 +1396,9 @@ int Thermo::evaluate_keyword(const char *word, double *answer)
if (pressure->invoked_vector != update->ntimestep)
error->all(FLERR,"Compute used in variable thermo keyword between runs "
"is not current");
} else if (!(pressure->invoked_flag & INVOKED_VECTOR)) {
} else if (!(pressure->invoked_flag & Compute::INVOKED_VECTOR)) {
pressure->compute_vector();
pressure->invoked_flag |= INVOKED_VECTOR;
pressure->invoked_flag |= Compute::INVOKED_VECTOR;
}
compute_pyy();
@ -1413,9 +1410,9 @@ int Thermo::evaluate_keyword(const char *word, double *answer)
if (pressure->invoked_vector != update->ntimestep)
error->all(FLERR,"Compute used in variable thermo keyword between runs "
"is not current");
} else if (!(pressure->invoked_flag & INVOKED_VECTOR)) {
} else if (!(pressure->invoked_flag & Compute::INVOKED_VECTOR)) {
pressure->compute_vector();
pressure->invoked_flag |= INVOKED_VECTOR;
pressure->invoked_flag |= Compute::INVOKED_VECTOR;
}
compute_pzz();
@ -1427,9 +1424,9 @@ int Thermo::evaluate_keyword(const char *word, double *answer)
if (pressure->invoked_vector != update->ntimestep)
error->all(FLERR,"Compute used in variable thermo keyword between runs "
"is not current");
} else if (!(pressure->invoked_flag & INVOKED_VECTOR)) {
} else if (!(pressure->invoked_flag & Compute::INVOKED_VECTOR)) {
pressure->compute_vector();
pressure->invoked_flag |= INVOKED_VECTOR;
pressure->invoked_flag |= Compute::INVOKED_VECTOR;
}
compute_pxy();
@ -1441,9 +1438,9 @@ int Thermo::evaluate_keyword(const char *word, double *answer)
if (pressure->invoked_vector != update->ntimestep)
error->all(FLERR,"Compute used in variable thermo keyword between runs "
"is not current");
} else if (!(pressure->invoked_flag & INVOKED_VECTOR)) {
} else if (!(pressure->invoked_flag & Compute::INVOKED_VECTOR)) {
pressure->compute_vector();
pressure->invoked_flag |= INVOKED_VECTOR;
pressure->invoked_flag |= Compute::INVOKED_VECTOR;
}
compute_pxz();
@ -1455,9 +1452,9 @@ int Thermo::evaluate_keyword(const char *word, double *answer)
if (pressure->invoked_vector != update->ntimestep)
error->all(FLERR,"Compute used in variable thermo keyword between runs "
"is not current");
} else if (!(pressure->invoked_flag & INVOKED_VECTOR)) {
} else if (!(pressure->invoked_flag & Compute::INVOKED_VECTOR)) {
pressure->compute_vector();
pressure->invoked_flag |= INVOKED_VECTOR;
pressure->invoked_flag |= Compute::INVOKED_VECTOR;
}
compute_pyz();
}