void App::save_config(){
log("Zapisywanie ustawieñ...");
//wczytanie starego pliku
vector<string> *lines = get_all_lines("config.txt");
if(lines==NULL){ //jeœli nie by³o pliku
lines = new vector<string>;
}
//aktualizacja danych
update_config(lines, "instrument=", config->midi_instrument);
update_config(lines, "volume=", config->midi_volume);
update_config(lines, "basetone=", config->midi_basetone);
update_config(lines, "pause=", config->midi_pause);
update_config(lines, "interval_type=", config->ustawienia_type);
//ci¹g w³¹czonych interwa³ów
string interwaly = "";
for(int i=0; i<12; i++){
if(config->ustawienia_interwaly[i]){
interwaly += "1";
}else{
interwaly += "0";
}
}
update_config(lines, "interwaly=", interwaly);
//ci¹g w³¹czonych oktaw
string oktawy = "";
for(int i=0; i<7; i++){
if(config->ustawienia_oktawy[i]){
oktawy += "1";
}else{
oktawy += "0";
}
}
update_config(lines, "oktawy=", oktawy);
//zapisanie do pliku
fstream plik;
plik.open("config.txt",fstream::out|fstream::trunc|fstream::binary);
if(!plik.good()){
plik.close();
return;
}
for(unsigned int i=0; i<lines->size(); i++){
if(i<lines->size()-1 || lines->at(i).length()>0){
plik<<lines->at(i)<<endl;
}
}
plik.close();
lines->clear();
delete lines;
}
int ext_apbs(int isize, gmx_bool bVerbose, char *fnApbsOut, char *fnPolAPBS, double *PolarEnergy, double *APolarEnergy, double *AtomEnergy) {
char *apbs_cmd = NULL;
const char *apbs_env = NULL;
FILE *fApbsOut;
char **data=NULL;
bool bID_A=FALSE, bID_B =FALSE, bWCA_end=FALSE;
int nlines, i;
int mol1_start = 0, mol2_start = 0;
int mol1_lastID = 0, mol2_lastID = 0;
double totEnergy1, totEnergy2;
double *atEnergy1=NULL, *atEnergy2=NULL;
int at_count = 0;
/* Getting path from $APBS environment */
apbs_env = getenv("APBS");
snew(apbs_cmd, strlen(apbs_env)+64);
/* Constructing APBS command for polar solvation energy*/
if (PolarEnergy != NULL)
sprintf(apbs_cmd, "$APBS %s --output-file=%s %s", fnPolAPBS, fnApbsOut, bVerbose?"":" >/dev/null 2>&1");
/* Constructing APBS command for WCA energy*/
if (APolarEnergy != NULL) {
if (have_mpirun(apbs_env))
gmx_fatal(FARGS,"Do not use MPI for WCA...");
sprintf(apbs_cmd, "$APBS %s > %s", fnPolAPBS, fnApbsOut);
}
/* Executing APBS command */
if(0 != system(apbs_cmd))
gmx_fatal(FARGS,"Failed to execute command: %s", apbs_cmd);
/* Reading APBS output file */
fApbsOut = fopen(fnApbsOut, "r");
data = get_all_lines(fApbsOut, &nlines);
fclose(fApbsOut);
/* Memory allocation for atom energy */
if (AtomEnergy != NULL) {
snew(atEnergy1, 1);
snew(atEnergy2, 1);
at_count = 1;
}
if (PolarEnergy != NULL) {
/* Identifying indices (line number) of mol1 and mol2 */
for(i=0; i<nlines; i++) {
if (strstr(data[i],"elec name mol1") !=NULL) {
mol1_start = i;
}
if (strstr(data[i],"elec name mol2") !=NULL) {
mol2_start = i;
}
}
/* Identifying last energy calculation index */
for(i=0; i<nlines; i++) {
if ( (strstr(data[i],"id") !=NULL) && (i < mol2_start) ) {
mol1_lastID = i;
}
if (strstr(data[i],"id") !=NULL) {
mol2_lastID = i;
}
}
/* Extracting energy values */
for(i=0; i<nlines; i++) {
if ((strstr(data[i],"id")!=NULL) && (i == mol1_lastID) )
bID_A = TRUE;
if( (strstr(data[i],"id")!=NULL) && (i == mol2_lastID) )
bID_B = TRUE;
if ( (strstr(data[i],"end")!=NULL) && (bID_A == TRUE) ) {
bID_A =FALSE;
if ((AtomEnergy != NULL) && (at_count-1 != isize) ) {
gmx_fatal(FARGS,"Number of atoms in selected index (%d) does not match with number of atoms (%d) in APBS output. \n", isize, at_count);
}
at_count = 1;
}
if ( (strstr(data[i],"end")!=NULL) && (bID_B == TRUE) ) {
bID_B =FALSE;
if ((AtomEnergy != NULL) && (at_count-1 != isize) ) {
gmx_fatal(FARGS,"Number of atoms in selected index (%d) does not match with number of atoms (%d) in APBS output. \n", isize, at_count);
}
at_count = 1;
break;
}
if ( (strstr(data[i], "totEnergy") != NULL) && (bID_A == TRUE) ) {
totEnergy1 = get_totEnergy(data[i]);
}
if ( (strstr(data[i], "totEnergy") != NULL) && (bID_B == TRUE) ) {
totEnergy2 = get_totEnergy(data[i]);
}
if ((AtomEnergy != NULL) && (strstr(data[i], "atom") != NULL) && (bID_A == TRUE)) {
if (at_count > 1)
srenew(atEnergy1, at_count);
atEnergy1[at_count-1] = get_AtomEnergy(data[i]);
at_count += 1;
}
if ((AtomEnergy != NULL) && (strstr(data[i], "atom") != NULL) && (bID_B == TRUE)) {
if (at_count > 1)
srenew(atEnergy2, at_count);
atEnergy2[at_count-1] = get_AtomEnergy(data[i]);
at_count += 1;
}
}
*PolarEnergy = totEnergy1 - totEnergy2;
if (AtomEnergy != NULL)
for(i=0; i<isize; i++) {
AtomEnergy[i] = atEnergy1[i] - atEnergy2[i];
}
}
if (APolarEnergy != NULL) {
for(i=0; i<nlines; i++) {
if (strstr(data[i], "Total WCA energy") != NULL) {
*APolarEnergy = get_WCAEnergy(data[i]);
bWCA_end = TRUE;
}
if (bWCA_end) {
if ((AtomEnergy != NULL) && (at_count-1 != isize) ) {
gmx_fatal(FARGS,"Number of atoms in selected index (%d) does not match with number of atoms (%d) in APBS output. \n", isize, at_count);
}
at_count = 1;
break;
}
if (strstr(data[i], "WCA energy for atom") != NULL) {
if (at_count > 1)
srenew(atEnergy1, at_count);
atEnergy1[at_count-1] = get_AtomWCAEnergy(data[i]);
at_count += 1;
}
}
if (AtomEnergy != NULL)
for(i=0; i<isize; i++) {
AtomEnergy[i] = atEnergy1[i];
}
}
/* memory cleanup */
for(i=0;i<nlines;i++)
free(data[i]);
free(data);
sfree(apbs_cmd);
if (AtomEnergy != NULL) {
sfree(atEnergy1);
sfree(atEnergy2);
}
return 0;
}
void App::load_config(){
log("Wczytywanie ustawieñ...");
//domyœlne wartoœci
config->midi_instrument = 25;
config->midi_volume = 100;
config->midi_basetone = 60;
config->midi_pause = 500;
config->ustawienia_type = TYP_INTERWAL_RM;
for(int i=0; i<12; i++)
config->ustawienia_interwaly[i]=false;
config->ustawienia_interwaly[0] = true;
config->ustawienia_interwaly[1] = true;
config->ustawienia_interwaly[2] = true;
for(int i=0; i<7; i++)
config->ustawienia_oktawy[i]=false;
config->ustawienia_oktawy[2] = true;
config->ustawienia_oktawy[3] = true;
//wczytanie pliku
vector<string> *lines = get_all_lines("config.txt");
if(lines==NULL){
echo("B³¹d: Brak pliku konfiguracyjnego");
return;
}
int next2 = 0;
if(next_element("instrument=",lines,next2)){
config->midi_instrument = atoi(lines->at(next2).c_str());
}
if(next_element("volume=",lines,next2)){
config->midi_volume = atoi(lines->at(next2).c_str());
}
if(next_element("basetone=",lines,next2)){
config->midi_basetone = atoi(lines->at(next2).c_str());
}
if(next_element("pause=",lines,next2)){
config->midi_pause = atoi(lines->at(next2).c_str());
}
if(next_element("interval_type=",lines,next2)){
config->ustawienia_type = atoi(lines->at(next2).c_str());
if(config->ustawienia_type<0) config->ustawienia_type = 0;
if(config->ustawienia_type>6) config->ustawienia_type = 6;
}
if(next_element("interwaly=",lines,next2)){
string interwaly = lines->at(next2);
if(interwaly.length()>=12){
for(int i=0; i<12; i++){
if(interwaly[i]=='1'){
config->ustawienia_interwaly[i] = true;
}else{
config->ustawienia_interwaly[i] = false;
}
}
}
}
if(next_element("oktawy=",lines,next2)){
string oktawy = lines->at(next2);
if(oktawy.length()>=7){
for(int i=0; i<7; i++){
if(oktawy[i]=='1'){
config->ustawienia_oktawy[i] = true;
}else{
config->ustawienia_oktawy[i] = false;
}
}
}
}
lines->clear();
delete lines;
}
