git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1608 f3b2605a-c512-4ea7-a41b-209d697bcdaa
This commit is contained in:
sjplimp
105
src/thermo.cpp
105
src/thermo.cpp
@ -44,14 +44,11 @@ using namespace LAMMPS_NS;
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// evdwl, ecoul, epair, ebond, eangle, edihed, eimp, emol, elong, etail
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// vol, lx, ly, lz, xlo, xhi, ylo, yhi, zlo, zhi, xy, xz, yz
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// pxx, pyy, pzz, pxy, pxz, pyz
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// drot, grot (rotational KE for dipole and granular particles)
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// customize a new thermo style by adding a DEFINE to this list
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#define ONE "step temp epair emol etotal press"
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#define MULTI "etotal ke temp pe ebond eangle edihed eimp evdwl ecoul elong press"
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#define GRANULAR "step atoms ke grot"
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#define DIPOLE "step temp epair drot etotal press"
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enum{IGNORE,WARN,ERROR}; // same as write_restart.cpp
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enum{ONELINE,MULTILINE};
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@ -97,10 +94,6 @@ Thermo::Thermo(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
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} else if (strcmp(style,"multi") == 0) {
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strcpy(line,MULTI);
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lineflag = MULTILINE;
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} else if (strcmp(style,"granular") == 0) {
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strcpy(line,GRANULAR);
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} else if (strcmp(style,"dipole") == 0) {
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strcpy(line,DIPOLE);
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} else if (strcmp(style,"custom") == 0) {
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if (narg == 1) error->all("Illegal thermo style custom command");
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@ -118,18 +111,12 @@ Thermo::Thermo(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
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temperature = NULL;
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pressure = NULL;
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pe = NULL;
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rotate_dipole = NULL;
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rotate_gran = NULL;
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index_temp = index_press_scalar = index_press_vector = index_pe = -1;
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index_drot = index_grot = -1;
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internal_drot = internal_grot = 0;
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id_temp = (char *) "thermo_temp";
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id_press = (char *) "thermo_press";
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id_pe = (char *) "thermo_pe";
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id_drot = (char *) "thermo_rotate_dipole";
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id_grot = (char *) "thermo_rotate_gran";
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// count fields in line
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// allocate per-field memory
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@ -139,18 +126,6 @@ Thermo::Thermo(LAMMPS *lmp, int narg, char **arg) : Pointers(lmp)
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allocate();
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parse_fields(line);
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// create the requested compute styles
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// temperature,pressure,pe always exist b/c Output class created them
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if (index_drot >= 0) {
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create_compute(id_drot,(char *) "rotate/dipole",NULL);
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internal_drot = 1;
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}
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if (index_grot >= 0) {
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create_compute(id_grot,(char *) "rotate/gran",NULL);
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internal_grot = 1;
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}
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// format strings
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format_multi = (char *) "---------------- Step %8d ----- "
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@ -170,13 +145,6 @@ Thermo::~Thermo()
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delete [] style;
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delete [] line;
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// delete Compute classes if thermo created them
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if (index_drot >= 0 && internal_drot)
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modify->delete_compute(id_compute[index_drot]);
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if (index_grot >= 0 && internal_grot)
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modify->delete_compute(id_compute[index_grot]);
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deallocate();
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// format strings
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@ -194,7 +162,6 @@ void Thermo::init()
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// set normvalue to default setting unless user has specified it
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if (normuserflag) normvalue = normuser;
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else if (strcmp(style,"granular") == 0) normvalue = 0;
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else if (strcmp(update->unit_style,"lj") == 0) normvalue = 1;
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else normvalue = 0;
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@ -267,8 +234,6 @@ void Thermo::init()
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if (index_press_scalar >= 0) pressure = computes[index_press_scalar];
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if (index_press_vector >= 0) pressure = computes[index_press_vector];
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if (index_pe >= 0) pe = computes[index_pe];
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if (index_drot >= 0) rotate_dipole = computes[index_drot];
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if (index_grot >= 0) rotate_gran = computes[index_grot];
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}
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/* ---------------------------------------------------------------------- */
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@ -455,38 +420,6 @@ void Thermo::modify_params(int narg, char **arg)
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iarg += 2;
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} else if (strcmp(arg[iarg],"drot") == 0) {
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if (iarg+2 > narg) error->all("Illegal thermo_modify command");
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if (index_drot < 0) error->all("Thermo style does not use drot");
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if (internal_drot) {
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modify->delete_compute(id_compute[index_drot]);
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internal_drot = 0;
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}
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delete [] id_compute[index_drot];
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int n = strlen(arg[iarg+1]) + 1;
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id_compute[index_drot] = new char[n];
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strcpy(id_compute[index_drot],arg[iarg+1]);
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int icompute = modify->find_compute(id_compute[index_drot]);
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if (icompute < 0) error->all("Could not find thermo_modify drot ID");
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iarg += 2;
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} else if (strcmp(arg[iarg],"grot") == 0) {
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if (iarg+2 > narg) error->all("Illegal thermo_modify command");
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if (index_grot < 0) error->all("Thermo style does not use grot");
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if (internal_grot) {
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modify->delete_compute(id_compute[index_grot]);
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internal_grot = 0;
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}
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delete [] id_compute[index_grot];
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int n = strlen(arg[iarg+1]) + 1;
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id_compute[index_grot] = new char[n];
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strcpy(id_compute[index_grot],arg[iarg+1]);
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int icompute = modify->find_compute(id_compute[index_grot]);
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if (icompute < 0) error->all("Could not find thermo_modify grot ID");
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iarg += 2;
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} else if (strcmp(arg[iarg],"lost") == 0) {
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if (iarg+2 > narg) error->all("Illegal thermo_modify command");
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if (strcmp(arg[iarg+1],"ignore") == 0) lostflag = IGNORE;
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@ -740,13 +673,6 @@ void Thermo::parse_fields(char *str)
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addfield("Pyz",&Thermo::compute_pyz,FLOAT);
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index_press_vector = add_compute(id_press,1);
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} else if (strcmp(word,"drot") == 0) {
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addfield("RotKEdip",&Thermo::compute_drot,FLOAT);
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index_drot = add_compute(id_drot,0);
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} else if (strcmp(word,"grot") == 0) {
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addfield("RotKEgrn",&Thermo::compute_grot,FLOAT);
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index_grot = add_compute(id_grot,0);
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// compute value = c_ID, fix value = f_ID, variable value = v_ID
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// if no trailing [], then arg is set to 0, else arg is between []
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// copy = at most 8 chars of ID to pass to addfield
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@ -925,14 +851,6 @@ int Thermo::evaluate_keyword(char *word, double *answer)
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if (!pe)
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error->all("Variable uses compute via thermo keyword that thermo does not");
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if (strcmp(word,"drot") == 0)
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if (!rotate_dipole)
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error->all("Variable uses compute via thermo keyword that thermo does not");
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if (strcmp(word,"grot") == 0)
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if (!rotate_gran)
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error->all("Variable uses compute via thermo keyword that thermo does not");
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// set compute_pe invocation flag for keywords that use energy
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// but don't call compute_pe explicitly
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@ -1004,9 +922,6 @@ int Thermo::evaluate_keyword(char *word, double *answer)
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else if (strcmp(word,"pxy") == 0) compute_pxy();
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else if (strcmp(word,"pxz") == 0) compute_pxz();
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else if (strcmp(word,"pyz") == 0) compute_pyz();
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else if (strcmp(word,"drot") == 0) compute_drot();
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else if (strcmp(word,"grot") == 0) compute_grot();
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else return 1;
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@ -1440,23 +1355,3 @@ void Thermo::compute_pyz()
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pressure->compute_vector();
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dvalue = pressure->vector[5];
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}
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/* ---------------------------------------------------------------------- */
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void Thermo::compute_drot()
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{
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if (thermoflag || rotate_dipole->invoked & INVOKED_SCALAR)
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dvalue = rotate_dipole->scalar;
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else dvalue = rotate_dipole->compute_scalar();
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if (normflag) dvalue /= natoms;
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}
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/* ---------------------------------------------------------------------- */
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void Thermo::compute_grot()
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{
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if (thermoflag || rotate_gran->invoked & INVOKED_SCALAR)
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dvalue = rotate_gran->scalar;
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else dvalue = rotate_gran->compute_scalar();
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if (normflag) dvalue /= natoms;
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}
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