void done_mdoutf(gmx_mdoutf_t of)
{
if (of->fp_ene != NULL)
{
close_enx(of->fp_ene);
}
if (of->fp_xtc)
{
close_xtc(of->fp_xtc);
}
if (of->fp_trn)
{
gmx_trr_close(of->fp_trn);
}
if (of->fp_dhdl != NULL)
{
gmx_fio_fclose(of->fp_dhdl);
}
if (of->fp_field != NULL)
{
/* This is opened sometimes with xvgropen, sometimes with
* gmx_fio_fopen, so we use the least common denominator for closing.
*/
gmx_fio_fclose(of->fp_field);
}
gmx_tng_close(&of->tng);
gmx_tng_close(&of->tng_low_prec);
sfree(of);
}
void list_xtc(const char *fn)
{
t_fileio *xd;
int indent;
char buf[256];
rvec *x;
matrix box;
int nframe, natoms, step;
real prec, time;
gmx_bool bOK;
xd = open_xtc(fn, "r");
read_first_xtc(xd, &natoms, &step, &time, box, &x, &prec, &bOK);
nframe = 0;
do
{
sprintf(buf, "%s frame %d", fn, nframe);
indent = 0;
indent = pr_title(stdout, indent, buf);
pr_indent(stdout, indent);
fprintf(stdout, "natoms=%10d step=%10d time=%12.7e prec=%10g\n",
natoms, step, time, prec);
pr_rvecs(stdout, indent, "box", box, DIM);
pr_rvecs(stdout, indent, "x", x, natoms);
nframe++;
}
while (read_next_xtc(xd, natoms, &step, &time, box, x, &prec, &bOK));
if (!bOK)
{
fprintf(stderr, "\nWARNING: Incomplete frame at time %g\n", time);
}
sfree(x);
close_xtc(xd);
}
void done_mdoutf(gmx_mdoutf_t of)
{
if (of->fp_ene != NULL)
{
close_enx(of->fp_ene);
}
if (of->fp_xtc)
{
close_xtc(of->fp_xtc);
}
if (of->fp_trn)
{
close_trn(of->fp_trn);
}
if (of->fp_dhdl != NULL)
{
gmx_fio_fclose(of->fp_dhdl);
}
if (of->fp_field != NULL)
{
gmx_fio_fclose(of->fp_field);
}
gmx_tng_close(&of->tng);
gmx_tng_close(&of->tng_low_prec);
sfree(of);
}
~private_t() {
#if HAVE_GROMACS
if (setjmp(gromacs_error_handler())) return; // Cannot throw here
if (file) close_xtc(file);
file = 0;
if (x) free(x);
x = 0;
#endif
}
void list_xtc(char *fn, bool bXVG)
{
int xd,indent;
char buf[256];
rvec *x;
matrix box;
int nframe,natoms,step;
real prec,time;
bool bOK;
xd = open_xtc(fn,"r");
read_first_xtc(xd,&natoms,&step,&time,box,&x,&prec,&bOK);
nframe=0;
do {
if (bXVG) {
int i,d;
fprintf(stdout,"%g",time);
for(i=0; i<natoms; i++)
for(d=0; d<DIM; d++)
fprintf(stdout," %g",x[i][d]);
fprintf(stdout,"\n");
} else {
sprintf(buf,"%s frame %d",fn,nframe);
indent=0;
indent=pr_title(stdout,indent,buf);
pr_indent(stdout,indent);
fprintf(stdout,"natoms=%10d step=%10d time=%12.7e prec=%10g\n",
natoms,step,time,prec);
pr_rvecs(stdout,indent,"box",box,DIM);
pr_rvecs(stdout,indent,"x",x,natoms);
}
nframe++;
} while (read_next_xtc(xd,natoms,&step,&time,box,x,&prec,&bOK));
if (!bOK)
fprintf(stderr,"\nWARNING: Incomplete frame at time %g\n",time);
close_xtc(xd);
}
void close_xtc_traj(void)
{
close_xtc(xd);
}
int main(int argc, char* argv[]) {
const char* program_name = "contact_profile";
bool optsOK = true;
gmx::initForCommandLine(&argc,&argv);
copyright(program_name);
cout << " Computes the standard atomic contacts for structures in" << endl;
cout << " the given xtc file. A topology PDB file and atom index file" << endl;
cout << " should be provided for determining the atoms to compare." << endl;
cout << " The resulting sparse contact distance profiles are" << endl;
cout << " in sparse vector format (index-file and data-file)." << endl;
cout << endl;
cout << " Use -h or --help to see the complete list of options." << endl;
cout << endl;
// Option vars...
int nthreads = 0;
double sigma;
double eps;
string top_filename;
string xtc_filename;
string ndx_filename;
const char* ndx_filename_ptr = NULL;
string index_filename;
string data_filename;
// Declare the supported options.
po::options_description cmdline_options;
po::options_description program_options("Program options");
program_options.add_options()
("help,h", "show this help message and exit")
("threads,t", po::value<int>(&nthreads)->default_value(omp_get_max_threads()>omp_get_num_procs()?omp_get_num_procs():omp_get_max_threads()), "Input: Number of threads to start (int)")
("epsilon,e", po::value<double>(&eps)->default_value(9.0), "Input: Contact cutoff (real)")
// ("sigma,q", po::value<double>(&sigma)->default_value(1), "Input: Standard deviation of gaussian kernel (real)")
("topology-file,p", po::value<string>(&top_filename)->default_value("topology.pdb"), "Input: Topology file [.pdb,.gro,.tpr] (string:filename)")
("xtc-file,x", po::value<string>(&xtc_filename)->default_value("traj.xtc"), "Input: Trajectory file (string:filename)")
("ndx-file,n", po::value<string>(&ndx_filename), "Input: K-nn distances file (string:filename)")
("index-file,i", po::value<string>(&index_filename)->default_value("reference.svi"), "Output: Sparse vector indices file (string:filename)")
("data-file,d", po::value<string>(&data_filename)->default_value("reference.svd"), "Output: Sparse vector data file (string:filename)")
;
cmdline_options.add(program_options);
po::variables_map vm;
po::store(po::parse_command_line(argc, argv, cmdline_options), vm);
po::notify(vm);
if (vm.count("help")) {
cout << "usage: " << program_name << " [options]" << endl;
cout << cmdline_options << endl;
return 1;
}
if (vm.count("ndx-file")) {
ndx_filename_ptr = ndx_filename.c_str();
}
if (!optsOK) {
return -1;
}
cout << "Running with the following options:" << endl;
cout << "threads = " << nthreads << endl;
cout << "topology-file = " << top_filename << endl;
cout << "xtc-file = " << xtc_filename << endl;
cout << "ndx-file = " << ndx_filename << endl;
cout << "index-file = " << index_filename << endl;
cout << "data-file = " << data_filename << endl;
cout << endl;
// Local vars
int step = 1;
float time = 0.0;
matrix box;
float prec = 0.001;
char buf[256];
t_topology top;
int ePBC;
int natoms = 0;
int nframes= 0;
int update_interval = 1;
t_fileio *ref_file;
rvec *mycoords = NULL;
gmx_bool bOK = 1;
double *contact = NULL;
vector<coord_array> *ref_coords = NULL;
::real *weights = NULL;
int gnx1,gnx2;
atom_id *index1,*index2;
char *grpname1,*grpname2;
ofstream index;
ofstream data;
// Remove C stdout (silly GROMACS warnings going every which stream!)
int myout = dup(1);
dup2(2,1);
// Setup threads
omp_set_num_threads(nthreads);
// Get number of atoms and check xtc
cout << "Reading topology information from " << top_filename << " ... ";
read_tps_conf(top_filename.c_str(), buf, &top, &ePBC, &mycoords,
NULL, box, TRUE);
cout << "done." << endl;
delete [] mycoords;
ref_file = open_xtc(xtc_filename.c_str(),"r");
read_first_xtc(ref_file,&natoms, &step, &time, box, &mycoords, &prec, &bOK);
close_xtc(ref_file);
if (natoms != top.atoms.nr) {
cout << "*** ERROR ***" << endl;
cout << "Number of atoms in topology file ("
<< top.atoms.nr << ") "
<< "does not match the number of atoms "
<< "in the XTC file (" << xtc_filename << " : " << natoms << ")."
<< endl;
exit(4);
}
// Get atom selections
cout << "Please select two (non-overlapping) groups for contact profiling..." << endl;
get_index(&top.atoms,ndx_filename_ptr,1,&gnx1,&index1,&grpname1);
cout << endl;
get_index(&top.atoms,ndx_filename_ptr,1,&gnx2,&index2,&grpname2);
cout << endl;
cout << "Total grid size is " << gnx1 << " x " << gnx2 << " = " << (gnx1*gnx2) << endl;
// Read coordinates and weight-center all structures
cout << "Reading reference coordinates from file: " << xtc_filename << " ... ";
ref_coords = new vector<coord_array>;
ref_file = open_xtc(xtc_filename.c_str(),"r");
mycoords = new rvec[natoms];
while (read_next_xtc(ref_file, natoms, &step, &time, box, mycoords, &prec, &bOK)) {
ref_coords->push_back(mycoords);
mycoords = new rvec[natoms];
}
close_xtc(ref_file);
delete [] mycoords;
mycoords = NULL;
nframes = ref_coords->size();
cout << "done." << endl;
// Allocate vectors for storing the distances for a structure
contact = new double[gnx1*gnx2];
weights = new ::real[gnx1*gnx2];
for (int x = 0; x < natoms; x++) weights[x] = top.atoms.atom[x].m;
#pragma omp parallel for
for (int i = 0; i < gnx1; i++)
for (int j = 0; j < gnx2; j++) {
weights[(i*gnx2)+j] = top.atoms.atom[index1[i]].m * top.atoms.atom[index2[j]].m;
}
// Restore C stdout.
dup2(myout,1);
index.open(index_filename.c_str());
data.open(data_filename.c_str());
// Timer for ETA
time_t start = std::time(0);
time_t last = start;
// Compute fits
for (int frame = 0; frame < nframes; frame++) {
// Update user of progress
if (std::time(0) - last > update_interval) {
last = std::time(0);
time_t eta = start + ((last-start) * nframes / frame);
cout << "\rFrame: " << frame << ", will finish "
<< string(std::ctime(&eta)).substr(0,20);
cout.flush();
}
// Do Work
#pragma omp parallel for
for (int i = 0; i < gnx1*gnx2; i++)
contact[i] = 0.0;
#pragma omp parallel for
for (int i = 0; i < gnx1; i++) {
int ii = index1[i];
for (int j = 0; j < gnx2; j++) {
int jj = index2[j];
double d = 0.0;
for (int k = 0; k < 3; k++)
d += (((*ref_coords)[frame][ii][k] - (*ref_coords)[frame][jj][k]) *
((*ref_coords)[frame][ii][k] - (*ref_coords)[frame][jj][k]));
d = sqrt(d) * 10.0;
// d = exp(-(d*d) / (2.0 * weights[(i*gnx2)+j]));
// if (d > eps)
// contact[(i*gnx2)+j] = d;
if (d < eps)
contact[(i*gnx2)+j] = 1.0;
} // j
} // i
double sum = 0.0;
#pragma omp parallel for reduction(+:sum)
for (int i = 0; i < gnx1*gnx2; i++)
sum += contact[i];
sum = 1.0; // No normalization...
int total = 0;
#pragma omp parallel for reduction(+:total)
for (int i = 0; i < gnx1*gnx2; i++)
if (contact[i] > 0) {
contact[i] /= sum;
total++;
}
index.write((char*) &total, sizeof(int) / sizeof(char));
for (int i = 0; i < gnx1*gnx2; i++)
if (contact[i] > 0.0) {
index.write((char*) &i, sizeof(int) / sizeof(char));
data.write((char*) &contact[i], sizeof(double) / sizeof(char));
}
// cout << frame << " " << total << endl;
} // frame
cout << endl << endl;
index.close();
data.close();
// Clean coordinates
for (vector<coord_array>::iterator itr = ref_coords->begin();
itr != ref_coords->end(); itr++) delete [] (*itr);
delete ref_coords;
delete [] contact;
delete [] weights;
return 0;
}
