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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8226 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-06-06 22:47:51 +00:00
parent f46eb9dedb
commit ef9e700545
1408 changed files with 58053 additions and 57983 deletions
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378
src/thermo.cpp
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@ -5,7 +5,7 @@
Copyright (2003) Sandia Corporation. Under the terms of Contract
DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
certain rights in this software. This software is distributed under
certain rights in this software. This software is distributed under
the GNU General Public License.
See the README file in the top-level LAMMPS directory.
@ -248,7 +248,7 @@ void Thermo::init()
int ivariable;
for (i = 0; i < nvariable; i++) {
ivariable = input->variable->find(id_variable[i]);
if (ivariable < 0)
if (ivariable < 0)
error->all(FLERR,"Could not find thermo variable name");
variables[i] = ivariable;
}
@ -271,7 +271,7 @@ void Thermo::header()
for (int i = 0; i < nfield; i++)
loc += sprintf(&line[loc],"%s ",keyword[i]);
sprintf(&line[loc],"\n");
if (me == 0) {
if (screen) fprintf(screen,line);
if (logfile) fprintf(logfile,line);
@ -299,18 +299,18 @@ void Thermo::compute(int flag)
for (i = 0; i < ncompute; i++)
if (compute_which[i] == SCALAR) {
if (!(computes[i]->invoked_flag & INVOKED_SCALAR)) {
computes[i]->compute_scalar();
computes[i]->invoked_flag |= INVOKED_SCALAR;
computes[i]->compute_scalar();
computes[i]->invoked_flag |= INVOKED_SCALAR;
}
} else if (compute_which[i] == VECTOR) {
if (!(computes[i]->invoked_flag & INVOKED_VECTOR)) {
computes[i]->compute_vector();
computes[i]->invoked_flag |= INVOKED_VECTOR;
computes[i]->compute_vector();
computes[i]->invoked_flag |= INVOKED_VECTOR;
}
} else if (compute_which[i] == ARRAY) {
if (!(computes[i]->invoked_flag & INVOKED_ARRAY)) {
computes[i]->compute_array();
computes[i]->invoked_flag |= INVOKED_ARRAY;
computes[i]->compute_array();
computes[i]->invoked_flag |= INVOKED_ARRAY;
}
}
@ -330,7 +330,7 @@ void Thermo::compute(int flag)
(this->*vfunc[ifield])();
if (vtype[ifield] == FLOAT)
loc += sprintf(&line[loc],format[ifield],dvalue);
else if (vtype[ifield] == INT)
else if (vtype[ifield] == INT)
loc += sprintf(&line[loc],format[ifield],ivalue);
else if (vtype[ifield] == BIGINT) {
loc += sprintf(&line[loc],format[ifield],bivalue);
@ -362,7 +362,7 @@ bigint Thermo::lost_check()
bigint ntotal;
bigint nblocal = atom->nlocal;
MPI_Allreduce(&nblocal,&ntotal,1,MPI_LMP_BIGINT,MPI_SUM,world);
if (ntotal < 0 || ntotal > MAXBIGINT)
if (ntotal < 0 || ntotal > MAXBIGINT)
error->all(FLERR,"Too many total atoms");
if (ntotal == atom->natoms) return ntotal;
@ -380,8 +380,8 @@ bigint Thermo::lost_check()
if (lostflag == ERROR) {
char str[64];
sprintf(str,
"Lost atoms: original " BIGINT_FORMAT " current " BIGINT_FORMAT,
atom->natoms,ntotal);
"Lost atoms: original " BIGINT_FORMAT " current " BIGINT_FORMAT,
atom->natoms,ntotal);
error->all(FLERR,str);
}
@ -389,8 +389,8 @@ bigint Thermo::lost_check()
char str[64];
sprintf(str,
"Lost atoms: original " BIGINT_FORMAT " current " BIGINT_FORMAT,
atom->natoms,ntotal);
"Lost atoms: original " BIGINT_FORMAT " current " BIGINT_FORMAT,
atom->natoms,ntotal);
if (me == 0) error->warning(FLERR,str,0);
// reset total atom count
@ -415,10 +415,10 @@ void Thermo::modify_params(int narg, char **arg)
if (strcmp(arg[iarg],"every") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal thermo_modify command");
if (strstr(arg[iarg+1],"v_") == arg[iarg+1]) {
delete [] output->var_thermo;
int n = strlen(&arg[iarg+1][2]) + 1;
output->var_thermo = new char[n];
strcpy(output->var_thermo,&arg[iarg+1][2]);
delete [] output->var_thermo;
int n = strlen(&arg[iarg+1][2]) + 1;
output->var_thermo = new char[n];
strcpy(output->var_thermo,&arg[iarg+1][2]);
} else error->all(FLERR,"Illegal thermo_modify command");
output->thermo_every = 0;
iarg += 2;
@ -431,28 +431,28 @@ void Thermo::modify_params(int narg, char **arg)
strcpy(id_compute[index_temp],arg[iarg+1]);
int icompute = modify->find_compute(arg[iarg+1]);
if (icompute < 0)
error->all(FLERR,"Could not find thermo_modify temperature ID");
if (icompute < 0)
error->all(FLERR,"Could not find thermo_modify temperature ID");
temperature = modify->compute[icompute];
if (temperature->tempflag == 0)
error->all(FLERR,"Thermo_modify temperature ID does not "
"compute temperature");
error->all(FLERR,"Thermo_modify temperature ID does not "
"compute temperature");
if (temperature->igroup != 0 && comm->me == 0)
error->warning(FLERR,
"Temperature for thermo pressure is not for group all");
error->warning(FLERR,
"Temperature for thermo pressure is not for group all");
// reset id_temp of pressure to new temperature ID
// either pressure currently being used by thermo or "thermo_press"
if (index_press_scalar >= 0) {
icompute = modify->find_compute(id_compute[index_press_scalar]);
if (icompute < 0) error->all(FLERR,
"Pressure ID for thermo does not exist");
icompute = modify->find_compute(id_compute[index_press_scalar]);
if (icompute < 0) error->all(FLERR,
"Pressure ID for thermo does not exist");
} else if (index_press_vector >= 0) {
icompute = modify->find_compute(id_compute[index_press_vector]);
if (icompute < 0) error->all(FLERR,
"Pressure ID for thermo does not exist");
icompute = modify->find_compute(id_compute[index_press_vector]);
if (icompute < 0) error->all(FLERR,
"Pressure ID for thermo does not exist");
} else icompute = modify->find_compute((char *) "thermo_press");
modify->compute[icompute]->reset_extra_compute_fix(arg[iarg+1]);
@ -462,28 +462,28 @@ void Thermo::modify_params(int narg, char **arg)
} else if (strcmp(arg[iarg],"press") == 0) {
if (iarg+2 > narg) error->all(FLERR,"Illegal thermo_modify command");
if (index_press_scalar < 0 && index_press_vector < 0)
error->all(FLERR,"Thermo style does not use press");
error->all(FLERR,"Thermo style does not use press");
if (index_press_scalar >= 0) {
delete [] id_compute[index_press_scalar];
int n = strlen(arg[iarg+1]) + 1;
id_compute[index_press_scalar] = new char[n];
strcpy(id_compute[index_press_scalar],arg[iarg+1]);
delete [] id_compute[index_press_scalar];
int n = strlen(arg[iarg+1]) + 1;
id_compute[index_press_scalar] = new char[n];
strcpy(id_compute[index_press_scalar],arg[iarg+1]);
}
if (index_press_vector >= 0) {
delete [] id_compute[index_press_vector];
int n = strlen(arg[iarg+1]) + 1;
id_compute[index_press_vector] = new char[n];
strcpy(id_compute[index_press_vector],arg[iarg+1]);
delete [] id_compute[index_press_vector];
int n = strlen(arg[iarg+1]) + 1;
id_compute[index_press_vector] = new char[n];
strcpy(id_compute[index_press_vector],arg[iarg+1]);
}
int icompute = modify->find_compute(arg[iarg+1]);
if (icompute < 0) error->all(FLERR,
"Could not find thermo_modify pressure ID");
"Could not find thermo_modify pressure ID");
pressure = modify->compute[icompute];
if (pressure->pressflag == 0)
error->all(FLERR,"Thermo_modify pressure ID does not compute pressure");
error->all(FLERR,"Thermo_modify pressure ID does not compute pressure");
iarg += 2;
@ -520,34 +520,34 @@ void Thermo::modify_params(int narg, char **arg)
} else if (strcmp(arg[iarg],"format") == 0) {
if (iarg+3 > narg) error->all(FLERR,"Illegal thermo_modify command");
if (strcmp(arg[iarg+1],"int") == 0) {
if (format_int_user) delete [] format_int_user;
int n = strlen(arg[iarg+2]) + 1;
format_int_user = new char[n];
strcpy(format_int_user,arg[iarg+2]);
if (format_bigint_user) delete [] format_bigint_user;
n = strlen(format_int_user) + 3;
format_bigint_user = new char[n];
char *ptr = strchr(format_int_user,'d');
if (ptr == NULL)
error->all(FLERR,
"Thermo_modify int format does not contain d character");
*ptr = '\0';
sprintf(format_bigint_user,"%s%s%s",format_int_user,
BIGINT_FORMAT,ptr+1);
*ptr = 'd';
if (format_int_user) delete [] format_int_user;
int n = strlen(arg[iarg+2]) + 1;
format_int_user = new char[n];
strcpy(format_int_user,arg[iarg+2]);
if (format_bigint_user) delete [] format_bigint_user;
n = strlen(format_int_user) + 3;
format_bigint_user = new char[n];
char *ptr = strchr(format_int_user,'d');
if (ptr == NULL)
error->all(FLERR,
"Thermo_modify int format does not contain d character");
*ptr = '\0';
sprintf(format_bigint_user,"%s%s%s",format_int_user,
BIGINT_FORMAT,ptr+1);
*ptr = 'd';
} else if (strcmp(arg[iarg+1],"float") == 0) {
if (format_float_user) delete [] format_float_user;
int n = strlen(arg[iarg+2]) + 1;
format_float_user = new char[n];
strcpy(format_float_user,arg[iarg+2]);
if (format_float_user) delete [] format_float_user;
int n = strlen(arg[iarg+2]) + 1;
format_float_user = new char[n];
strcpy(format_float_user,arg[iarg+2]);
} else {
int i = atoi(arg[iarg+1]) - 1;
if (i < 0 || i >= nfield_initial)
error->all(FLERR,"Illegal thermo_modify command");
if (format_user[i]) delete [] format_user[i];
int n = strlen(arg[iarg+2]) + 1;
format_user[i] = new char[n];
strcpy(format_user[i],arg[iarg+2]);
int i = atoi(arg[iarg+1]) - 1;
if (i < 0 || i >= nfield_initial)
error->all(FLERR,"Illegal thermo_modify command");
if (format_user[i]) delete [] format_user[i];
int n = strlen(arg[iarg+2]) + 1;
format_user[i] = new char[n];
strcpy(format_user[i],arg[iarg+2]);
}
iarg += 3;
@ -745,16 +745,16 @@ void Thermo::parse_fields(char *str)
addfield("Yz",&Thermo::compute_yz,FLOAT);
} else if (strcmp(word,"xlat") == 0) {
if (domain->lattice == NULL)
error->all(FLERR,"Thermo keyword requires lattice be defined");
if (domain->lattice == NULL)
error->all(FLERR,"Thermo keyword requires lattice be defined");
addfield("Xlat",&Thermo::compute_xlat,FLOAT);
} else if (strcmp(word,"ylat") == 0) {
if (domain->lattice == NULL)
error->all(FLERR,"Thermo keyword requires lattice be defined");
if (domain->lattice == NULL)
error->all(FLERR,"Thermo keyword requires lattice be defined");
addfield("Ylat",&Thermo::compute_ylat,FLOAT);
} else if (strcmp(word,"zlat") == 0) {
if (domain->lattice == NULL)
error->all(FLERR,"Thermo keyword requires lattice be defined");
if (domain->lattice == NULL)
error->all(FLERR,"Thermo keyword requires lattice be defined");
addfield("Zlat",&Thermo::compute_zlat,FLOAT);
} else if (strcmp(word,"pxx") == 0) {
@ -799,7 +799,7 @@ void Thermo::parse_fields(char *str)
// copy = at most 8 chars of ID to pass to addfield
} else if ((strncmp(word,"c_",2) == 0) || (strncmp(word,"f_",2) == 0) ||
(strncmp(word,"v_",2) == 0)) {
(strncmp(word,"v_",2) == 0)) {
int n = strlen(word);
char *id = new char[n];
@ -814,74 +814,74 @@ void Thermo::parse_fields(char *str)
char *ptr = strchr(id,'[');
if (ptr == NULL) argindex1[nfield] = 0;
else {
*ptr = '\0';
argindex1[nfield] = input->variable->int_between_brackets(ptr);
ptr++;
if (*ptr == '[') {
argindex2[nfield] = input->variable->int_between_brackets(ptr);
ptr++;
} else argindex2[nfield] = 0;
*ptr = '\0';
argindex1[nfield] = input->variable->int_between_brackets(ptr);
ptr++;
if (*ptr == '[') {
argindex2[nfield] = input->variable->int_between_brackets(ptr);
ptr++;
} else argindex2[nfield] = 0;
}
if (word[0] == 'c') {
n = modify->find_compute(id);
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");
if (argindex1[nfield] > 0 && argindex2[nfield] == 0) {
if (modify->compute[n]->vector_flag == 0)
error->all(FLERR,"Thermo compute does not compute vector");
if (argindex1[nfield] > modify->compute[n]->size_vector)
error->all(FLERR,"Thermo compute vector is accessed out-of-range");
}
if (argindex1[nfield] > 0 && argindex2[nfield] > 0) {
if (modify->compute[n]->array_flag == 0)
error->all(FLERR,"Thermo compute does not compute array");
if (argindex1[nfield] > modify->compute[n]->size_array_rows ||
argindex2[nfield] > modify->compute[n]->size_array_cols)
error->all(FLERR,"Thermo compute array is accessed out-of-range");
}
n = modify->find_compute(id);
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");
if (argindex1[nfield] > 0 && argindex2[nfield] == 0) {
if (modify->compute[n]->vector_flag == 0)
error->all(FLERR,"Thermo compute does not compute vector");
if (argindex1[nfield] > modify->compute[n]->size_vector)
error->all(FLERR,"Thermo compute vector is accessed out-of-range");
}
if (argindex1[nfield] > 0 && argindex2[nfield] > 0) {
if (modify->compute[n]->array_flag == 0)
error->all(FLERR,"Thermo compute does not compute array");
if (argindex1[nfield] > modify->compute[n]->size_array_rows ||
argindex2[nfield] > modify->compute[n]->size_array_cols)
error->all(FLERR,"Thermo compute array is accessed out-of-range");
}
if (argindex1[nfield] == 0)
field2index[nfield] = add_compute(id,SCALAR);
else if (argindex2[nfield] == 0)
field2index[nfield] = add_compute(id,VECTOR);
else
field2index[nfield] = add_compute(id,ARRAY);
addfield(copy,&Thermo::compute_compute,FLOAT);
if (argindex1[nfield] == 0)
field2index[nfield] = add_compute(id,SCALAR);
else if (argindex2[nfield] == 0)
field2index[nfield] = add_compute(id,VECTOR);
else
field2index[nfield] = add_compute(id,ARRAY);
addfield(copy,&Thermo::compute_compute,FLOAT);
} else if (word[0] == 'f') {
n = modify->find_fix(id);
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");
if (argindex1[nfield] > 0 && argindex2[nfield] == 0) {
if (modify->fix[n]->vector_flag == 0)
error->all(FLERR,"Thermo fix does not compute vector");
if (argindex1[nfield] > modify->fix[n]->size_vector)
error->all(FLERR,"Thermo fix vector is accessed out-of-range");
}
if (argindex1[nfield] > 0 && argindex2[nfield] > 0) {
if (modify->fix[n]->array_flag == 0)
error->all(FLERR,"Thermo fix does not compute array");
if (argindex1[nfield] > modify->fix[n]->size_array_rows ||
argindex2[nfield] > modify->fix[n]->size_array_cols)
error->all(FLERR,"Thermo fix array is accessed out-of-range");
}
n = modify->find_fix(id);
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");
if (argindex1[nfield] > 0 && argindex2[nfield] == 0) {
if (modify->fix[n]->vector_flag == 0)
error->all(FLERR,"Thermo fix does not compute vector");
if (argindex1[nfield] > modify->fix[n]->size_vector)
error->all(FLERR,"Thermo fix vector is accessed out-of-range");
}
if (argindex1[nfield] > 0 && argindex2[nfield] > 0) {
if (modify->fix[n]->array_flag == 0)
error->all(FLERR,"Thermo fix does not compute array");
if (argindex1[nfield] > modify->fix[n]->size_array_rows ||
argindex2[nfield] > modify->fix[n]->size_array_cols)
error->all(FLERR,"Thermo fix array is accessed out-of-range");
}
field2index[nfield] = add_fix(id);
addfield(copy,&Thermo::compute_fix,FLOAT);
field2index[nfield] = add_fix(id);
addfield(copy,&Thermo::compute_fix,FLOAT);
} else if (word[0] == 'v') {
n = input->variable->find(id);
if (n < 0) error->all(FLERR,"Could not find thermo custom variable name");
if (input->variable->equalstyle(n) == 0)
error->all(FLERR,"Thermo custom variable is not equal-style variable");
if (argindex1[nfield])
error->all(FLERR,"Thermo custom variable cannot be indexed");
n = input->variable->find(id);
if (n < 0) error->all(FLERR,"Could not find thermo custom variable name");
if (input->variable->equalstyle(n) == 0)
error->all(FLERR,"Thermo custom variable is not equal-style variable");
if (argindex1[nfield])
error->all(FLERR,"Thermo custom variable cannot be indexed");
field2index[nfield] = add_variable(id);
addfield(copy,&Thermo::compute_variable,FLOAT);
field2index[nfield] = add_variable(id);
addfield(copy,&Thermo::compute_variable,FLOAT);
}
delete [] id;
@ -914,8 +914,8 @@ int Thermo::add_compute(const char *id, int which)
{
int icompute;
for (icompute = 0; icompute < ncompute; icompute++)
if ((strcmp(id,id_compute[icompute]) == 0) &&
which == compute_which[icompute]) break;
if ((strcmp(id,id_compute[icompute]) == 0) &&
which == compute_which[icompute]) break;
if (icompute < ncompute) return icompute;
int n = strlen(id) + 1;
@ -967,7 +967,7 @@ int Thermo::evaluate_keyword(char *word, double *answer)
// if inbetween runs and needed compute is not current, error
// if in middle of run and needed compute is not current, invoke it
// for keywords that use pe indirectly (evdwl, ebond, etc):
// check if energy was tallied on this timestep and set pe->invoked_flag
// check if energy was tallied on this timestep and set pe->invoked_flag
// this will trigger next timestep for energy tallying via addstep()
if (strcmp(word,"step") == 0) {
@ -975,13 +975,13 @@ int Thermo::evaluate_keyword(char *word, double *answer)
dvalue = bivalue;
} else if (strcmp(word,"elapsed") == 0) {
if (update->whichflag == 0)
if (update->whichflag == 0)
error->all(FLERR,"This variable thermo keyword cannot be used between runs");
compute_elapsed();
dvalue = bivalue;
} else if (strcmp(word,"elaplong") == 0) {
if (update->whichflag == 0)
if (update->whichflag == 0)
error->all(FLERR,"This variable thermo keyword cannot be used between runs");
compute_elapsed_long();
dvalue = bivalue;
@ -990,17 +990,17 @@ int Thermo::evaluate_keyword(char *word, double *answer)
compute_dt();
} else if (strcmp(word,"cpu") == 0) {
if (update->whichflag == 0)
if (update->whichflag == 0)
error->all(FLERR,"This variable thermo keyword cannot be used between runs");
compute_cpu();
} else if (strcmp(word,"tpcpu") == 0) {
if (update->whichflag == 0)
if (update->whichflag == 0)
error->all(FLERR,"This variable thermo keyword cannot be used between runs");
compute_tpcpu();
} else if (strcmp(word,"spcpu") == 0) {
if (update->whichflag == 0)
if (update->whichflag == 0)
error->all(FLERR,"This variable thermo keyword cannot be used between runs");
compute_spcpu();
@ -1011,25 +1011,25 @@ int Thermo::evaluate_keyword(char *word, double *answer)
} else if (strcmp(word,"temp") == 0) {
if (!temperature)
error->all(FLERR,"Thermo keyword in variable requires "
"thermo to use/init temp");
"thermo to use/init temp");
if (update->whichflag == 0) {
if (temperature->invoked_scalar != update->ntimestep)
error->all(FLERR,"Compute used in variable thermo keyword between runs "
"is not current");
error->all(FLERR,"Compute used in variable thermo keyword between runs "
"is not current");
} else if (!(temperature->invoked_flag & INVOKED_SCALAR)) {
temperature->compute_scalar();
temperature->invoked_flag |= INVOKED_SCALAR;
}
compute_temp();
} else if (strcmp(word,"press") == 0) {
if (!pressure)
error->all(FLERR,"Thermo keyword in variable requires "
"thermo to use/init press");
"thermo to use/init press");
if (update->whichflag == 0) {
if (pressure->invoked_scalar != update->ntimestep)
error->all(FLERR,"Compute used in variable thermo keyword between runs "
"is not current");
error->all(FLERR,"Compute used in variable thermo keyword between runs "
"is not current");
} else if (!(pressure->invoked_flag & INVOKED_SCALAR)) {
pressure->compute_scalar();
pressure->invoked_flag |= INVOKED_SCALAR;
@ -1041,8 +1041,8 @@ int Thermo::evaluate_keyword(char *word, double *answer)
error->all(FLERR,"Thermo keyword in variable requires thermo to use/init pe");
if (update->whichflag == 0) {
if (pe->invoked_scalar != update->ntimestep)
error->all(FLERR,"Compute used in variable thermo keyword between runs "
"is not current");
error->all(FLERR,"Compute used in variable thermo keyword between runs "
"is not current");
} else if (!(pe->invoked_flag & INVOKED_SCALAR)) {
pe->compute_scalar();
pe->invoked_flag |= INVOKED_SCALAR;
@ -1052,11 +1052,11 @@ int Thermo::evaluate_keyword(char *word, double *answer)
} else if (strcmp(word,"ke") == 0) {
if (!temperature)
error->all(FLERR,"Thermo keyword in variable requires "
"thermo to use/init temp");
"thermo to use/init temp");
if (update->whichflag == 0) {
if (temperature->invoked_scalar != update->ntimestep)
error->all(FLERR,"Compute used in variable thermo keyword between runs "
"is not current");
error->all(FLERR,"Compute used in variable thermo keyword between runs "
"is not current");
} else if (!(temperature->invoked_flag & INVOKED_SCALAR)) {
temperature->compute_scalar();
temperature->invoked_flag |= INVOKED_SCALAR;
@ -1068,19 +1068,19 @@ int Thermo::evaluate_keyword(char *word, double *answer)
error->all(FLERR,"Thermo keyword in variable requires thermo to use/init pe");
if (update->whichflag == 0) {
if (pe->invoked_scalar != update->ntimestep)
error->all(FLERR,"Compute used in variable thermo keyword between runs "
"is not current");
error->all(FLERR,"Compute used in variable thermo keyword between runs "
"is not current");
} else if (!(pe->invoked_flag & INVOKED_SCALAR)) {
pe->compute_scalar();
pe->invoked_flag |= INVOKED_SCALAR;
}
if (!temperature)
error->all(FLERR,"Thermo keyword in variable requires "
"thermo to use/init temp");
"thermo to use/init temp");
if (update->whichflag == 0) {
if (temperature->invoked_scalar != update->ntimestep)
error->all(FLERR,"Compute used in variable thermo keyword between runs "
"is not current");
error->all(FLERR,"Compute used in variable thermo keyword between runs "
"is not current");
} else if (!(temperature->invoked_flag & INVOKED_SCALAR)) {
temperature->compute_scalar();
temperature->invoked_flag |= INVOKED_SCALAR;
@ -1092,30 +1092,30 @@ int Thermo::evaluate_keyword(char *word, double *answer)
error->all(FLERR,"Thermo keyword in variable requires thermo to use/init pe");
if (update->whichflag == 0) {
if (pe->invoked_scalar != update->ntimestep)
error->all(FLERR,"Compute used in variable thermo keyword between runs "
"is not current");
error->all(FLERR,"Compute used in variable thermo keyword between runs "
"is not current");
} else if (!(pe->invoked_flag & INVOKED_SCALAR)) {
pe->compute_scalar();
pe->invoked_flag |= INVOKED_SCALAR;
}
if (!temperature)
error->all(FLERR,"Thermo keyword in variable requires "
"thermo to use/init temp");
"thermo to use/init temp");
if (update->whichflag == 0) {
if (temperature->invoked_scalar != update->ntimestep)
error->all(FLERR,"Compute used in variable thermo keyword between runs "
"is not current");
error->all(FLERR,"Compute used in variable thermo keyword between runs "
"is not current");
} else if (!(temperature->invoked_flag & INVOKED_SCALAR)) {
temperature->compute_scalar();
temperature->invoked_flag |= INVOKED_SCALAR;
}
if (!pressure)
error->all(FLERR,"Thermo keyword in variable requires "
"thermo to use/init press");
"thermo to use/init press");
if (update->whichflag == 0) {
if (pressure->invoked_scalar != update->ntimestep)
error->all(FLERR,"Compute used in variable thermo keyword between runs "
"is not current");
error->all(FLERR,"Compute used in variable thermo keyword between runs "
"is not current");
} else if (!(pressure->invoked_flag & INVOKED_SCALAR)) {
pressure->compute_scalar();
pressure->invoked_flag |= INVOKED_SCALAR;
@ -1219,26 +1219,26 @@ int Thermo::evaluate_keyword(char *word, double *answer)
else if (strcmp(word,"yz") == 0) compute_yz();
else if (strcmp(word,"xlat") == 0) {
if (domain->lattice == NULL)
if (domain->lattice == NULL)
error->all(FLERR,"Thermo keyword in variable requires lattice be defined");
compute_xlat();
} else if (strcmp(word,"ylat") == 0) {
if (domain->lattice == NULL)
if (domain->lattice == NULL)
error->all(FLERR,"Thermo keyword in variable requires lattice be defined");
compute_ylat();
compute_ylat();
} else if (strcmp(word,"zlat") == 0) {
if (domain->lattice == NULL)
if (domain->lattice == NULL)
error->all(FLERR,"Thermo keyword in variable requires lattice be defined");
compute_zlat();
} else if (strcmp(word,"pxx") == 0) {
if (!pressure)
error->all(FLERR,"Thermo keyword in variable requires "
"thermo to use/init press");
"thermo to use/init press");
if (update->whichflag == 0) {
if (pressure->invoked_vector != update->ntimestep)
error->all(FLERR,"Compute used in variable thermo keyword between runs "
"is not current");
error->all(FLERR,"Compute used in variable thermo keyword between runs "
"is not current");
} else if (!(pressure->invoked_flag & INVOKED_VECTOR)) {
pressure->compute_vector();
pressure->invoked_flag |= INVOKED_VECTOR;
@ -1248,11 +1248,11 @@ int Thermo::evaluate_keyword(char *word, double *answer)
} else if (strcmp(word,"pyy") == 0) {
if (!pressure)
error->all(FLERR,"Thermo keyword in variable requires "
"thermo to use/init press");
"thermo to use/init press");
if (update->whichflag == 0) {
if (pressure->invoked_vector != update->ntimestep)
error->all(FLERR,"Compute used in variable thermo keyword between runs "
"is not current");
error->all(FLERR,"Compute used in variable thermo keyword between runs "
"is not current");
} else if (!(pressure->invoked_flag & INVOKED_VECTOR)) {
pressure->compute_vector();
pressure->invoked_flag |= INVOKED_VECTOR;
@ -1262,11 +1262,11 @@ int Thermo::evaluate_keyword(char *word, double *answer)
} else if (strcmp(word,"pzz") == 0) {
if (!pressure)
error->all(FLERR,"Thermo keyword in variable requires "
"thermo to use/init press");
"thermo to use/init press");
if (update->whichflag == 0) {
if (pressure->invoked_vector != update->ntimestep)
error->all(FLERR,"Compute used in variable thermo keyword between runs "
"is not current");
error->all(FLERR,"Compute used in variable thermo keyword between runs "
"is not current");
} else if (!(pressure->invoked_flag & INVOKED_VECTOR)) {
pressure->compute_vector();
pressure->invoked_flag |= INVOKED_VECTOR;
@ -1276,11 +1276,11 @@ int Thermo::evaluate_keyword(char *word, double *answer)
} else if (strcmp(word,"pxy") == 0) {
if (!pressure)
error->all(FLERR,"Thermo keyword in variable requires "
"thermo to use/init press");
"thermo to use/init press");
if (update->whichflag == 0) {
if (pressure->invoked_vector != update->ntimestep)
error->all(FLERR,"Compute used in variable thermo keyword between runs "
"is not current");
error->all(FLERR,"Compute used in variable thermo keyword between runs "
"is not current");
} else if (!(pressure->invoked_flag & INVOKED_VECTOR)) {
pressure->compute_vector();
pressure->invoked_flag |= INVOKED_VECTOR;
@ -1290,11 +1290,11 @@ int Thermo::evaluate_keyword(char *word, double *answer)
} else if (strcmp(word,"pxz") == 0) {
if (!pressure)
error->all(FLERR,"Thermo keyword in variable requires "
"thermo to use/init press");
"thermo to use/init press");
if (update->whichflag == 0) {
if (pressure->invoked_vector != update->ntimestep)
error->all(FLERR,"Compute used in variable thermo keyword between runs "
"is not current");
error->all(FLERR,"Compute used in variable thermo keyword between runs "
"is not current");
} else if (!(pressure->invoked_flag & INVOKED_VECTOR)) {
pressure->compute_vector();
pressure->invoked_flag |= INVOKED_VECTOR;
@ -1304,11 +1304,11 @@ int Thermo::evaluate_keyword(char *word, double *answer)
} else if (strcmp(word,"pyz") == 0) {
if (!pressure)
error->all(FLERR,"Thermo keyword in variable requires "
"thermo to use/init press");
"thermo to use/init press");
if (update->whichflag == 0) {
if (pressure->invoked_vector != update->ntimestep)
error->all(FLERR,"Compute used in variable thermo keyword between runs "
"is not current");
error->all(FLERR,"Compute used in variable thermo keyword between runs "
"is not current");
} else if (!(pressure->invoked_flag & INVOKED_VECTOR)) {
pressure->compute_vector();
pressure->invoked_flag |= INVOKED_VECTOR;
@ -1900,7 +1900,7 @@ void Thermo::compute_cellalpha()
double cosalpha = (h[5]*h[4]+h[1]*h[3])/
sqrt((h[1]*h[1]+h[5]*h[5])*(h[2]*h[2]+h[3]*h[3]+h[4]*h[4]));
dvalue = acos(cosalpha)*180.0/MY_PI;
}
}
}
/* ---------------------------------------------------------------------- */