colvar::distance_inv::distance_inv(std::string const &conf)
: cvc(conf)
{
function_type = "distance_inv";
group1 = parse_group(conf, "group1");
group2 = parse_group(conf, "group2");
get_keyval(conf, "exponent", exponent, 6);
if (exponent%2) {
cvm::error("Error: odd exponent provided, can only use even ones.\n");
return;
}
if (exponent <= 0) {
cvm::error("Error: negative or zero exponent provided.\n");
return;
}
for (cvm::atom_iter ai1 = group1->begin(); ai1 != group1->end(); ai1++) {
for (cvm::atom_iter ai2 = group2->begin(); ai2 != group2->end(); ai2++) {
if (ai1->id == ai2->id) {
cvm::error("Error: group1 and group2 have some atoms in common: this is not allowed for distanceInv.\n");
return;
}
}
}
x.type(colvarvalue::type_scalar);
}
colvar::distance_pairs::distance_pairs(std::string const &conf)
: cvc(conf)
{
function_type = "distance_pairs";
group1 = parse_group(conf, "group1");
group2 = parse_group(conf, "group2");
x.type(colvarvalue::type_vector);
enable(f_cvc_implicit_gradient);
x.vector1d_value.resize(group1->size() * group2->size());
}
colvar::distance_z::distance_z(std::string const &conf)
: cvc(conf)
{
function_type = "distance_z";
b_inverse_gradients = true;
b_Jacobian_derivative = true;
x.type(colvarvalue::type_scalar);
// TODO detect PBC from MD engine (in simple cases)
// and then update period in real time
if (period != 0.0)
b_periodic = true;
if ((wrap_center != 0.0) && (period == 0.0)) {
cvm::error("Error: wrapAround was defined in a distanceZ component,"
" but its period has not been set.\n");
return;
}
parse_group(conf, "main", main);
parse_group(conf, "ref", ref1);
atom_groups.push_back(&main);
atom_groups.push_back(&ref1);
// this group is optional
parse_group(conf, "ref2", ref2, true);
if (ref2.size()) {
atom_groups.push_back(&ref2);
cvm::log("Using axis joining the centers of mass of groups \"ref\" and \"ref2\"");
fixed_axis = false;
if (key_lookup(conf, "axis"))
cvm::log("Warning: explicit axis definition will be ignored!");
} else {
if (get_keyval(conf, "axis", axis, cvm::rvector(0.0, 0.0, 1.0))) {
if (axis.norm2() == 0.0) {
cvm::error("Axis vector is zero!");
return;
}
if (axis.norm2() != 1.0) {
axis = axis.unit();
cvm::log("The normalized axis is: "+cvm::to_str(axis)+".\n");
}
}
fixed_axis = true;
}
if (get_keyval(conf, "forceNoPBC", b_no_PBC, false)) {
cvm::log("Computing distance using absolute positions (not minimal-image)");
}
if (get_keyval(conf, "oneSiteSystemForce", b_1site_force, false)) {
cvm::log("Computing system force on group \"main\" only");
}
}
colvar::dipole_angle::dipole_angle(std::string const &conf)
: cvc(conf)
{
function_type = "dipole_angle";
group1 = parse_group(conf, "group1");
group2 = parse_group(conf, "group2");
group3 = parse_group(conf, "group3");
if (get_keyval(conf, "oneSiteSystemForce", b_1site_force, false)) {
cvm::log("Computing system force on group 1 only");
}
x.type(colvarvalue::type_scalar);
}
colvar::distance_z::distance_z(std::string const &conf)
: cvc(conf)
{
function_type = "distance_z";
provide(f_cvc_inv_gradient);
provide(f_cvc_Jacobian);
enable(f_cvc_com_based);
x.type(colvarvalue::type_scalar);
// TODO detect PBC from MD engine (in simple cases)
// and then update period in real time
if (period != 0.0)
b_periodic = true;
if ((wrap_center != 0.0) && (period == 0.0)) {
cvm::error("Error: wrapAround was defined in a distanceZ component,"
" but its period has not been set.\n");
return;
}
main = parse_group(conf, "main");
ref1 = parse_group(conf, "ref");
// this group is optional
ref2 = parse_group(conf, "ref2", true);
if (ref2 && ref2->size()) {
cvm::log("Using axis joining the centers of mass of groups \"ref\" and \"ref2\"");
fixed_axis = false;
if (key_lookup(conf, "axis"))
cvm::log("Warning: explicit axis definition will be ignored!");
} else {
if (get_keyval(conf, "axis", axis, cvm::rvector(0.0, 0.0, 1.0))) {
if (axis.norm2() == 0.0) {
cvm::error("Axis vector is zero!");
return;
}
if (axis.norm2() != 1.0) {
axis = axis.unit();
cvm::log("The normalized axis is: "+cvm::to_str(axis)+".\n");
}
}
fixed_axis = true;
}
if (get_keyval(conf, "forceNoPBC", b_no_PBC, false)) {
cvm::log("Computing distance using absolute positions (not minimal-image)");
}
init_total_force_params(conf);
}
colvar::distance_pairs::distance_pairs(std::string const &conf)
: cvc(conf)
{
function_type = "distance_pairs";
if (get_keyval(conf, "forceNoPBC", b_no_PBC, false)) {
cvm::log("Computing distance using absolute positions (not minimal-image)");
}
group1 = parse_group(conf, "group1");
group2 = parse_group(conf, "group2");
x.type(colvarvalue::type_vector);
x.vector1d_value.resize(group1->size() * group2->size());
}
colvar::distance::distance(std::string const &conf)
: cvc(conf)
{
function_type = "distance";
provide(f_cvc_inv_gradient);
provide(f_cvc_Jacobian);
enable(f_cvc_com_based);
group1 = parse_group(conf, "group1");
group2 = parse_group(conf, "group2");
init_total_force_params(conf);
x.type(colvarvalue::type_scalar);
}
colvar::cartesian::cartesian(std::string const &conf)
: cvc(conf)
{
function_type = "cartesian";
atoms = parse_group(conf, "atoms");
bool use_x, use_y, use_z;
get_keyval(conf, "useX", use_x, true);
get_keyval(conf, "useY", use_y, true);
get_keyval(conf, "useZ", use_z, true);
axes.clear();
if (use_x) axes.push_back(0);
if (use_y) axes.push_back(1);
if (use_z) axes.push_back(2);
if (axes.size() == 0) {
cvm::error("Error: a \"cartesian\" component was defined with all three axes disabled.\n");
return;
}
x.type(colvarvalue::type_vector);
enable(f_cvc_implicit_gradient);
x.vector1d_value.resize(atoms->size() * axes.size());
}
colvar::angle::angle(std::string const &conf)
: cvc(conf)
{
function_type = "angle";
provide(f_cvc_inv_gradient);
provide(f_cvc_Jacobian);
provide(f_cvc_com_based);
group1 = parse_group(conf, "group1");
group2 = parse_group(conf, "group2");
group3 = parse_group(conf, "group3");
if (get_keyval(conf, "oneSiteSystemForce", b_1site_force, false)) {
cvm::log("Computing system force on group 1 only");
}
x.type(colvarvalue::type_scalar);
}
colvar::cartesian::cartesian(std::string const &conf)
: cvc(conf)
{
b_inverse_gradients = false;
b_Jacobian_derivative = false;
function_type = "cartesian";
parse_group(conf, "atoms", atoms);
atom_groups.push_back(&atoms);
bool use_x, use_y, use_z;
get_keyval(conf, "useX", use_x, true);
get_keyval(conf, "useY", use_y, true);
get_keyval(conf, "useZ", use_z, true);
axes.clear();
if (use_x) axes.push_back(0);
if (use_y) axes.push_back(1);
if (use_z) axes.push_back(2);
if (axes.size() == 0) {
cvm::error("Error: a \"cartesian\" component was defined with all three axes disabled.\n");
}
x.type(colvarvalue::type_vector);
x.vector1d_value.resize(atoms.size() * axes.size());
}
static void
parse_pad (xmlNodePtr node, InputPadGroup **pgroup)
{
xmlNodePtr current;
gboolean has_pad = FALSE;
for (current = node; current; current = current->next) {
if (current->type == XML_ELEMENT_NODE &&
!g_strcmp0 ((char *) current->name, "group")) {
if (current->children) {
*pgroup = g_new0 (InputPadGroup, 1);
(*pgroup)->priv = g_new0 (InputPadGroupPrivate, 1);
parse_group (current->children, pgroup);
has_pad = TRUE;
pgroup = &((*pgroup)->next);
} else {
g_error ("tag %s does not have child tags in the file %s",
(char *) current->name,
xml_file);
}
}
}
if (!has_pad) {
g_error ("tag %s does not find \"group\" tag in file %s",
node->parent ? node->parent->name ? (char *) node->parent->name : "(null)" : "(null)",
xml_file);
}
}
colvar::inertia::inertia (std::string const &conf)
: cvc (conf)
{
function_type = "inertia";
parse_group (conf, "atoms", atoms);
atom_groups.push_back (&atoms);
x.type (colvarvalue::type_scalar);
}
colvar::angle::angle (std::string const &conf)
: cvc (conf)
{
function_type = "angle";
b_inverse_gradients = true;
b_Jacobian_derivative = true;
parse_group (conf, "group1", group1);
parse_group (conf, "group2", group2);
parse_group (conf, "group3", group3);
atom_groups.push_back (&group1);
atom_groups.push_back (&group2);
atom_groups.push_back (&group3);
if (get_keyval (conf, "oneSiteSystemForce", b_1site_force, false)) {
cvm::log ("Computing system force on group 1 only");
}
x.type (colvarvalue::type_scalar);
}
static GPInstructLesson *
parse_lesson (xmlNode *node)
{
GPInstructLesson *lesson = gpinstruct_lesson_new ();
xmlNode *current_node;
xmlChar *temp;
temp = xmlGetProp (node, BAD_CAST "title");
if (temp)
{
gpinstruct_lesson_set_title (lesson, (gchar*) temp);
xmlFree (temp);
}
temp = xmlGetProp (node, BAD_CAST "single-score");
if (temp)
{
gpinstruct_lesson_set_single_score (lesson, GCHAR_TO_GBOOLEAN ((gchar*) temp));
xmlFree (temp);
}
for (current_node = node->children;
current_node != NULL;
current_node = current_node->next)
{
if (current_node->type == XML_ELEMENT_NODE)
{
if (xmlStrEqual (current_node->name, BAD_CAST "test-multi-choice"))
gpinstruct_lesson_add_lesson_element (lesson,
GPINSTRUCT_LESSON_ELEMENT (parse_multi_choice_test (current_node)));
else if (xmlStrEqual (current_node->name, BAD_CAST "test-word-pool"))
gpinstruct_lesson_add_lesson_element (lesson,
GPINSTRUCT_LESSON_ELEMENT (parse_word_pool_test (current_node)));
else if (xmlStrEqual (current_node->name, BAD_CAST "test-order"))
gpinstruct_lesson_add_lesson_element (lesson,
GPINSTRUCT_LESSON_ELEMENT (parse_order_test (current_node)));
else if (xmlStrEqual (current_node->name, BAD_CAST "test-text"))
gpinstruct_lesson_add_lesson_element (lesson,
GPINSTRUCT_LESSON_ELEMENT (parse_text_test (current_node)));
else if (xmlStrEqual (current_node->name, BAD_CAST "test-scrambled"))
gpinstruct_lesson_add_lesson_element (lesson,
GPINSTRUCT_LESSON_ELEMENT (parse_scrambled_test (current_node)));
else if (xmlStrEqual (current_node->name, BAD_CAST "discussion"))
gpinstruct_lesson_add_lesson_element (lesson,
GPINSTRUCT_LESSON_ELEMENT (parse_discussion (current_node)));
else if (xmlStrEqual (current_node->name, BAD_CAST "reading"))
gpinstruct_lesson_add_lesson_element (lesson,
GPINSTRUCT_LESSON_ELEMENT (parse_reading (current_node)));
else if (xmlStrEqual (current_node->name, BAD_CAST "group"))
gpinstruct_lesson_add_lesson_element (lesson,
GPINSTRUCT_LESSON_ELEMENT (parse_group (current_node)));
}
}
return lesson;
}
colvar::gyration::gyration (std::string const &conf)
: cvc (conf)
{
function_type = "gyration";
b_inverse_gradients = true;
b_Jacobian_derivative = true;
parse_group (conf, "atoms", atoms);
atom_groups.push_back (&atoms);
x.type (colvarvalue::type_scalar);
}
colvar::distance::distance(std::string const &conf)
: cvc(conf)
{
function_type = "distance";
provide(f_cvc_inv_gradient);
provide(f_cvc_Jacobian);
enable(f_cvc_com_based);
group1 = parse_group(conf, "group1");
group2 = parse_group(conf, "group2");
if (get_keyval(conf, "forceNoPBC", b_no_PBC, false)) {
cvm::log("Computing distance using absolute positions (not minimal-image)");
}
init_total_force_params(conf);
x.type(colvarvalue::type_scalar);
}
colvar::dihedral::dihedral(std::string const &conf)
: cvc(conf)
{
function_type = "dihedral";
period = 360.0;
b_periodic = true;
provide(f_cvc_inv_gradient);
provide(f_cvc_Jacobian);
provide(f_cvc_com_based);
if (get_keyval(conf, "oneSiteSystemForce", b_1site_force, false)) {
cvm::log("Computing system force on group 1 only");
}
group1 = parse_group(conf, "group1");
group2 = parse_group(conf, "group2");
group3 = parse_group(conf, "group3");
group4 = parse_group(conf, "group4");
x.type(colvarvalue::type_scalar);
}
colvar::distance_pairs::distance_pairs(std::string const &conf)
: cvc(conf)
{
function_type = "distance_pairs";
b_inverse_gradients = false;
b_Jacobian_derivative = false;
if (get_keyval(conf, "forceNoPBC", b_no_PBC, false)) {
cvm::log("Computing distance using absolute positions (not minimal-image)");
}
parse_group(conf, "group1", group1);
atom_groups.push_back(&group1);
parse_group(conf, "group2", group2);
atom_groups.push_back(&group2);
x.type(colvarvalue::type_vector);
x.vector1d_value.resize(group1.size() * group2.size());
}
colvar::distance::distance (std::string const &conf, bool twogroups)
: cvc (conf)
{
function_type = "distance";
b_inverse_gradients = true;
b_Jacobian_derivative = true;
if (get_keyval (conf, "forceNoPBC", b_no_PBC, false)) {
cvm::log ("Computing distance using absolute positions (not minimal-image)");
}
if (twogroups && get_keyval (conf, "oneSiteSystemForce", b_1site_force, false)) {
cvm::log ("Computing system force on group 1 only");
}
parse_group (conf, "group1", group1);
atom_groups.push_back (&group1);
if (twogroups) {
parse_group (conf, "group2", group2);
atom_groups.push_back (&group2);
}
x.type (colvarvalue::type_scalar);
}
int
WOPR_parse_scenario( FILE *scenario, game *aGame )
{
char *read;
int reading;
player *aPlayer = NULL;
for ( read = getLine( scenario );
read != NULL; read = getLine( scenario ) ) {
char *key;
key = getstr( lineBuffer );
if ( noCaseStrcmp( key, "PLAYER" ) == 0 ) {
char *name;
name = getstr( NULL );
if ( name[0] != '\0' ) {
aPlayer = WOPR_addPlayer( aGame, name );
reading = READING_NONE;
} else {
fprintf( stderr, "No name specified\n" );
return FALSE;
}
} else if ( noCaseStrcmp( key, "GROUPS" ) == 0 ) {
reading = READING_GROUPS;
} else if ( noCaseStrcmp( key, "TYPES" ) == 0 ) {
reading = READING_TYPES;
} else if ( key[0] == '\0' ) {
/* It was a remark, skip it */
} else {
int result;
switch ( reading ) {
case READING_GROUPS:
assert( aPlayer );
result = parse_group( aGame, aPlayer );
break;
case READING_TYPES:
assert( aPlayer );
result = WOPR_parse_type( aGame, aPlayer );
break;
}
if ( !result ) {
return FALSE;
}
}
}
return TRUE;
}
colvar::gyration::gyration(std::string const &conf)
: cvc(conf)
{
function_type = "gyration";
provide(f_cvc_inv_gradient);
provide(f_cvc_Jacobian);
atoms = parse_group(conf, "atoms");
if (atoms->b_user_defined_fit) {
cvm::log("WARNING: explicit fitting parameters were provided for atom group \"atoms\".");
} else {
atoms->b_center = true;
atoms->ref_pos.assign(1, cvm::atom_pos(0.0, 0.0, 0.0));
}
x.type(colvarvalue::type_scalar);
}
colvar::gyration::gyration (std::string const &conf)
: cvc (conf)
{
function_type = "gyration";
b_inverse_gradients = true;
b_Jacobian_derivative = true;
parse_group (conf, "atoms", atoms);
atom_groups.push_back (&atoms);
if (atoms.b_user_defined_fit) {
cvm::log ("WARNING: explicit fitting parameters were provided for atom group \"atoms\".");
} else {
atoms.b_center = true;
atoms.ref_pos.assign (1, cvm::rvector (0.0, 0.0, 0.0));
}
x.type (colvarvalue::type_scalar);
}
/*
* This routine replaces user/group name with numeric id.
*/
static char *
resolve_ids(char *rule)
{
id_t id;
const char *subject, *textid, *rest;
char *resolved;
subject = strsep(&rule, ":");
textid = strsep(&rule, ":");
if (textid == NULL)
errx(1, "error in rule specification -- no subject");
if (rule != NULL)
rest = rule;
else
rest = "";
if (strcasecmp(subject, "u") == 0)
subject = "user";
else if (strcasecmp(subject, "g") == 0)
subject = "group";
else if (strcasecmp(subject, "p") == 0)
subject = "process";
else if (strcasecmp(subject, "l") == 0 ||
strcasecmp(subject, "c") == 0 ||
strcasecmp(subject, "class") == 0)
subject = "loginclass";
else if (strcasecmp(subject, "j") == 0)
subject = "jail";
if (strcasecmp(subject, "user") == 0 && strlen(textid) > 0) {
id = parse_user(textid);
asprintf(&resolved, "%s:%d:%s", subject, (int)id, rest);
} else if (strcasecmp(subject, "group") == 0 && strlen(textid) > 0) {
id = parse_group(textid);
asprintf(&resolved, "%s:%d:%s", subject, (int)id, rest);
} else
asprintf(&resolved, "%s:%s:%s", subject, textid, rest);
if (resolved == NULL)
err(1, "asprintf");
return (resolved);
}
static char *
humanize_ids(char *rule)
{
id_t id;
struct passwd *pwd;
struct group *grp;
const char *subject, *textid, *rest;
char *humanized;
subject = strsep(&rule, ":");
textid = strsep(&rule, ":");
if (textid == NULL)
errx(1, "rule passed from the kernel didn't contain subject");
if (rule != NULL)
rest = rule;
else
rest = "";
/* Replace numerical user and group ids with names. */
if (strcasecmp(subject, "user") == 0) {
id = parse_user(textid);
pwd = getpwuid(id);
if (pwd != NULL)
textid = pwd->pw_name;
} else if (strcasecmp(subject, "group") == 0) {
id = parse_group(textid);
grp = getgrgid(id);
if (grp != NULL)
textid = grp->gr_name;
}
asprintf(&humanized, "%s:%s:%s", subject, textid, rest);
if (humanized == NULL)
err(1, "asprintf");
return (humanized);
}
/*
*
* schedinit - initialize conf struct and parse conf files
*
* argc - passed in from main
* argv - passed in from main
*
* Returns Success/Failure
*
*
*/
int schedinit(int argc, char *argv[])
{
init_config();
parse_config(CONFIG_FILE);
parse_holidays(HOLIDAYS_FILE);
time(&(cstat.current_time));
if (is_prime_time())
init_prime_time();
else
init_non_prime_time();
parse_ded_file(DEDTIME_FILE);
/* preload the static members to the fairshare tree */
preload_tree();
parse_group(RESGROUP_FILE);
calc_fair_share_perc(conf.group_root -> child, UNSPECIFIED);
if (conf.prime_fs || conf.non_prime_fs)
{
read_usage();
/*
* initialize the last_decay to the current time, since we do not know when
* the last decay happened
*/
last_sync = last_decay = cstat.current_time;
}
token_acct_open((char *)0);
return 0;
}
colvar::eigenvector::eigenvector (std::string const &conf)
: cvc (conf)
{
b_inverse_gradients = true;
b_Jacobian_derivative = true;
function_type = "eigenvector";
x.type (colvarvalue::type_scalar);
parse_group (conf, "atoms", atoms);
atom_groups.push_back (&atoms);
if (atoms.b_rotate) {
cvm::fatal_error ("Error: rotateReference should be disabled:"
"eigenvector component will set it internally.");
}
if (get_keyval (conf, "refPositions", ref_pos, ref_pos)) {
cvm::log ("Using reference positions from input file.\n");
if (ref_pos.size() != atoms.size()) {
cvm::fatal_error ("Error: reference positions do not "
"match the number of requested atoms.\n");
}
}
{
std::string file_name;
if (get_keyval (conf, "refPositionsFile", file_name)) {
std::string file_col;
double file_col_value;
if (get_keyval (conf, "refPositionsCol", file_col, std::string (""))) {
// use PDB flags if column is provided
bool found = get_keyval (conf, "refPositionsColValue", file_col_value, 0.0);
if (found && !file_col_value)
cvm::fatal_error ("Error: refPositionsColValue, "
"if provided, must be non-zero.\n");
} else {
// if not, use atom indices
atoms.create_sorted_ids();
}
ref_pos.resize (atoms.size());
cvm::load_coords (file_name.c_str(), ref_pos, atoms.sorted_ids, file_col, file_col_value);
}
}
// Set mobile frame of reference for atom group
atoms.b_center = true;
atoms.b_rotate = true;
atoms.ref_pos = ref_pos;
// now load the eigenvector
if (get_keyval (conf, "vector", eigenvec, eigenvec)) {
cvm::log ("Using vector components from input file.\n");
if (eigenvec.size() != atoms.size()) {
cvm::fatal_error ("Error: vector components do not "
"match the number of requested atoms.\n");
}
}
{
std::string file_name;
if (get_keyval (conf, "vectorFile", file_name)) {
std::string file_col;
if (!get_keyval (conf, "vectorCol", file_col, std::string (""))) {
cvm::fatal_error ("Error: parameter vectorCol is required if vectorFile is set.\n");
}
double file_col_value;
bool found = get_keyval (conf, "vectorColValue", file_col_value, 0.0);
if (found && !file_col_value)
cvm::fatal_error ("Error: eigenvectorColValue, "
"if provided, must be non-zero.\n");
eigenvec.resize (atoms.size());
cvm::load_coords (file_name.c_str(), eigenvec, atoms.sorted_ids, file_col, file_col_value);
}
}
if (!ref_pos.size() || !eigenvec.size()) {
cvm::fatal_error ("Error: both reference coordinates"
"and eigenvector must be defined.\n");
}
cvm::rvector center (0.0, 0.0, 0.0);
eigenvec_invnorm2 = 0.0;
for (size_t i = 0; i < atoms.size(); i++) {
center += eigenvec[i];
}
cvm::log ("Subtracting sum of eigenvector components: " + cvm::to_str (center) + "\n");
for (size_t i = 0; i < atoms.size(); i++) {
eigenvec[i] = eigenvec[i] - center;
eigenvec_invnorm2 += eigenvec[i].norm2();
}
eigenvec_invnorm2 = 1.0 / eigenvec_invnorm2;
// request derivatives of optimal rotation wrt 2nd group
// for Jacobian
atoms.rot.request_group1_gradients(atoms.size());
atoms.rot.request_group2_gradients(atoms.size());
}
group_t*
cfg_load(FILE *fp) {
char line[MAXLINELEN];
group_t *head = NULL, *curr = NULL;
if (fp == NULL)
return NULL;
rewind(fp);
lineno = 0;
while(fgets(line, sizeof(line), fp)) {
char *p = line;
++lineno;
/* Skip any whitespace at start of line */
skip_whitespace(&p);
/* Skip line if only whitespace */
if (!*p) continue;
switch(*p) {
case '[':
/* parse config group */
{
group_t *newgrp = parse_group(p);
if (curr == NULL) {
head = curr = newgrp;
} else {
curr->next = newgrp;
curr = newgrp;
}
}
break;
case '{':
/* parse list item */
{
variable_t *var = parse_listitem(p,head);
if (curr != NULL) {
add_var_to_group(curr, var);
} else {
fprintf(stderr, "%s:%d: Found list item but no current group!\n", __func__, lineno);
}
}
break;
default:
/* check for simple key/value */
if (isalpha(*p)) {
variable_t *var = parse_keyvalue(&p,head);
if (curr != NULL) {
add_var_to_group(curr, var);
} else {
fprintf(stderr, "%s:%d: Found variable but no current group!\n", __func__, lineno);
}
} else {
fprintf(stderr, "%s:%d: unknown line: %s\n", __func__, lineno, line);
}
break;
}
}
//fclose(fp);
return head;
}
colvar::rmsd::rmsd(std::string const &conf)
: cvc(conf)
{
provide(f_cvc_inv_gradient);
function_type = "rmsd";
x.type(colvarvalue::type_scalar);
atoms = parse_group(conf, "atoms");
if (!atoms || atoms->size() == 0) {
cvm::error("Error: \"atoms\" must contain at least 1 atom to compute RMSD.");
return;
}
bool b_Jacobian_derivative = true;
if (atoms->fitting_group != NULL && b_Jacobian_derivative) {
cvm::log("The option \"refPositionsGroup\" (alternative group for fitting) was enabled: "
"Jacobian derivatives of the RMSD will not be calculated.\n");
b_Jacobian_derivative = false;
}
if (b_Jacobian_derivative) provide(f_cvc_Jacobian);
// the following is a simplified version of the corresponding atom group options;
// we need this because the reference coordinates defined inside the atom group
// may be used only for fitting, and even more so if fitting_group is used
if (get_keyval(conf, "refPositions", ref_pos, ref_pos)) {
cvm::log("Using reference positions from configuration file to calculate the variable.\n");
if (ref_pos.size() != atoms->size()) {
cvm::error("Error: the number of reference positions provided ("+
cvm::to_str(ref_pos.size())+
") does not match the number of atoms of group \"atoms\" ("+
cvm::to_str(atoms->size())+").\n");
return;
}
}
{
std::string ref_pos_file;
if (get_keyval(conf, "refPositionsFile", ref_pos_file, std::string(""))) {
if (ref_pos.size()) {
cvm::error("Error: cannot specify \"refPositionsFile\" and "
"\"refPositions\" at the same time.\n");
return;
}
std::string ref_pos_col;
double ref_pos_col_value=0.0;
if (get_keyval(conf, "refPositionsCol", ref_pos_col, std::string(""))) {
// if provided, use PDB column to select coordinates
bool found = get_keyval(conf, "refPositionsColValue", ref_pos_col_value, 0.0);
if (found && ref_pos_col_value==0.0) {
cvm::error("Error: refPositionsColValue, "
"if provided, must be non-zero.\n");
return;
}
} else {
// if not, rely on existing atom indices for the group
atoms->create_sorted_ids();
ref_pos.resize(atoms->size());
}
cvm::load_coords(ref_pos_file.c_str(), ref_pos, atoms->sorted_ids,
ref_pos_col, ref_pos_col_value);
}
}
if (ref_pos.size() != atoms->size()) {
cvm::error("Error: found " + cvm::to_str(ref_pos.size()) +
" reference positions; expected " + cvm::to_str(atoms->size()));
return;
}
if (atoms->b_user_defined_fit) {
cvm::log("WARNING: explicit fitting parameters were provided for atom group \"atoms\".");
} else {
// Default: fit everything
cvm::log("Enabling \"centerReference\" and \"rotateReference\", to minimize RMSD before calculating it as a variable: "
"if this is not the desired behavior, disable them explicitly within the \"atoms\" block.\n");
atoms->b_center = true;
atoms->b_rotate = true;
// default case: reference positions for calculating the rmsd are also those used
// for fitting
atoms->ref_pos = ref_pos;
atoms->center_ref_pos();
cvm::log("This is a standard minimum RMSD, derivatives of the optimal rotation "
"will not be computed as they cancel out in the gradients.");
atoms->disable(f_ag_fit_gradients);
// request the calculation of the derivatives of the rotation defined by the atom group
atoms->rot.request_group1_gradients(atoms->size());
// request derivatives of optimal rotation wrt reference coordinates for Jacobian:
// this is only required for ABF, but we do both groups here for better caching
atoms->rot.request_group2_gradients(atoms->size());
}
}
int schedule(
int cmd,
int sd)
{
switch (cmd)
{
case SCH_ERROR:
case SCH_SCHEDULE_NULL:
case SCH_RULESET:
case SCH_SCHEDULE_RECYC:
/* ignore and end cycle */
break;
case SCH_SCHEDULE_NEW:
case SCH_SCHEDULE_TERM:
case SCH_SCHEDULE_FIRST:
case SCH_SCHEDULE_CMD:
case SCH_SCHEDULE_TIME:
return(scheduling_cycle(sd));
/*NOTREACHED*/
break;
case SCH_CONFIGURE:
if (conf.prime_fs || conf.non_prime_fs)
write_usage();
reinit_config();
parse_config(CONFIG_FILE);
parse_holidays(HOLIDAYS_FILE);
parse_ded_file(DEDTIME_FILE);
preload_tree();
parse_group(RESGROUP_FILE);
calc_fair_share_perc(conf.group_root -> child, UNSPECIFIED);
if (conf.prime_fs || conf.non_prime_fs)
read_usage();
break;
case SCH_QUIT:
if (conf.prime_fs || conf.non_prime_fs)
write_usage();
return 1; /* have the scheduler exit nicely */
default:
return 0;
}
return(0);
} /* END schedule() */
colvar::eigenvector::eigenvector(std::string const &conf)
: cvc(conf)
{
provide(f_cvc_inv_gradient);
provide(f_cvc_Jacobian);
function_type = "eigenvector";
x.type(colvarvalue::type_scalar);
atoms = parse_group(conf, "atoms");
{
bool const b_inline = get_keyval(conf, "refPositions", ref_pos, ref_pos);
if (b_inline) {
cvm::log("Using reference positions from input file.\n");
if (ref_pos.size() != atoms->size()) {
cvm::error("Error: reference positions do not "
"match the number of requested atoms.\n");
return;
}
}
std::string file_name;
if (get_keyval(conf, "refPositionsFile", file_name)) {
if (b_inline) {
cvm::error("Error: refPositions and refPositionsFile cannot be specified at the same time.\n");
return;
}
std::string file_col;
double file_col_value=0.0;
if (get_keyval(conf, "refPositionsCol", file_col, std::string(""))) {
// use PDB flags if column is provided
bool found = get_keyval(conf, "refPositionsColValue", file_col_value, 0.0);
if (found && file_col_value==0.0) {
cvm::error("Error: refPositionsColValue, "
"if provided, must be non-zero.\n");
return;
}
} else {
// if not, use atom indices
atoms->create_sorted_ids();
}
ref_pos.resize(atoms->size());
cvm::load_coords(file_name.c_str(), ref_pos, atoms->sorted_ids, file_col, file_col_value);
}
}
if (ref_pos.size() == 0) {
cvm::error("Error: reference positions were not provided.\n", INPUT_ERROR);
return;
}
if (ref_pos.size() != atoms->size()) {
cvm::error("Error: reference positions do not "
"match the number of requested atoms.\n", INPUT_ERROR);
return;
}
// save for later the geometric center of the provided positions (may not be the origin)
cvm::rvector ref_pos_center(0.0, 0.0, 0.0);
for (size_t i = 0; i < atoms->size(); i++) {
ref_pos_center += ref_pos[i];
}
ref_pos_center *= 1.0 / atoms->size();
if (atoms->b_user_defined_fit) {
cvm::log("WARNING: explicit fitting parameters were provided for atom group \"atoms\".\n");
} else {
// default: fit everything
cvm::log("Enabling \"centerReference\" and \"rotateReference\", to minimize RMSD before calculating the vector projection: "
"if this is not the desired behavior, disable them explicitly within the \"atoms\" block.\n");
atoms->b_center = true;
atoms->b_rotate = true;
atoms->ref_pos = ref_pos;
atoms->center_ref_pos();
atoms->disable(f_ag_fit_gradients); // cancel out if group is fitted on itself
// and cvc is translationally invariant
// request the calculation of the derivatives of the rotation defined by the atom group
atoms->rot.request_group1_gradients(atoms->size());
// request derivatives of optimal rotation wrt reference coordinates for Jacobian:
// this is only required for ABF, but we do both groups here for better caching
atoms->rot.request_group2_gradients(atoms->size());
}
{
bool const b_inline = get_keyval(conf, "vector", eigenvec, eigenvec);
// now load the eigenvector
if (b_inline) {
cvm::log("Using vector components from input file.\n");
if (eigenvec.size() != atoms->size()) {
cvm::error("Error: vector components do not "
"match the number of requested atoms->\n");
return;
}
}
std::string file_name;
if (get_keyval(conf, "vectorFile", file_name)) {
if (b_inline) {
cvm::error("Error: vector and vectorFile cannot be specified at the same time.\n");
return;
}
std::string file_col;
double file_col_value=0.0;
if (get_keyval(conf, "vectorCol", file_col, std::string(""))) {
// use PDB flags if column is provided
bool found = get_keyval(conf, "vectorColValue", file_col_value, 0.0);
if (found && file_col_value==0.0) {
cvm::error("Error: vectorColValue, if provided, must be non-zero.\n");
return;
}
} else {
// if not, use atom indices
atoms->create_sorted_ids();
}
eigenvec.resize(atoms->size());
cvm::load_coords(file_name.c_str(), eigenvec, atoms->sorted_ids, file_col, file_col_value);
}
}
if (!ref_pos.size() || !eigenvec.size()) {
cvm::error("Error: both reference coordinates"
"and eigenvector must be defined.\n");
return;
}
cvm::atom_pos eig_center(0.0, 0.0, 0.0);
for (size_t eil = 0; eil < atoms->size(); eil++) {
eig_center += eigenvec[eil];
}
eig_center *= 1.0 / atoms->size();
cvm::log("Geometric center of the provided vector: "+cvm::to_str(eig_center)+"\n");
bool b_difference_vector = false;
get_keyval(conf, "differenceVector", b_difference_vector, false);
if (b_difference_vector) {
if (atoms->b_center) {
// both sets should be centered on the origin for fitting
for (size_t i = 0; i < atoms->size(); i++) {
eigenvec[i] -= eig_center;
ref_pos[i] -= ref_pos_center;
}
}
if (atoms->b_rotate) {
atoms->rot.calc_optimal_rotation(eigenvec, ref_pos);
for (size_t i = 0; i < atoms->size(); i++) {
eigenvec[i] = atoms->rot.rotate(eigenvec[i]);
}
}
cvm::log("\"differenceVector\" is on: subtracting the reference positions from the provided vector: v = v - x0.\n");
for (size_t i = 0; i < atoms->size(); i++) {
eigenvec[i] -= ref_pos[i];
}
if (atoms->b_center) {
// bring back the ref positions to where they were
for (size_t i = 0; i < atoms->size(); i++) {
ref_pos[i] += ref_pos_center;
}
}
} else {
cvm::log("Centering the provided vector to zero.\n");
for (size_t i = 0; i < atoms->size(); i++) {
eigenvec[i] -= eig_center;
}
}
// cvm::log("The first three components(v1x, v1y, v1z) of the resulting vector are: "+cvm::to_str (eigenvec[0])+".\n");
// for inverse gradients
eigenvec_invnorm2 = 0.0;
for (size_t ein = 0; ein < atoms->size(); ein++) {
eigenvec_invnorm2 += eigenvec[ein].norm2();
}
eigenvec_invnorm2 = 1.0 / eigenvec_invnorm2;
if (b_difference_vector) {
cvm::log("\"differenceVector\" is on: normalizing the vector.\n");
for (size_t i = 0; i < atoms->size(); i++) {
eigenvec[i] *= eigenvec_invnorm2;
}
} else {
cvm::log("The norm of the vector is |v| = "+cvm::to_str(eigenvec_invnorm2)+".\n");
}
}
