diff options
Diffstat (limited to 'src/tests')
| -rw-r--r-- | src/tests/CMakeLists.txt | 5 | ||||
| -rw-r--r-- | src/tests/md_openmp.c | 75 | ||||
| -rw-r--r-- | src/tests/sr_test.c | 1249 | ||||
| -rw-r--r-- | src/tests/tng_io_testing.c | 11 |
4 files changed, 1293 insertions, 47 deletions
diff --git a/src/tests/CMakeLists.txt b/src/tests/CMakeLists.txt index f465b6b..4bdded6 100644 --- a/src/tests/CMakeLists.txt +++ b/src/tests/CMakeLists.txt @@ -29,12 +29,17 @@ if(TNG_BUILD_EXAMPLES) set(CMAKE_EXE_LINKER_FLAGS "${CMAKE_EXE_LINKER_FLAGS} ${OpenMP_EXE_LINKER_FLAGS}") add_executable(md_openmp md_openmp.c) + add_executable(sr_test sr_test.c) target_link_libraries(md_openmp tng_io ${OpenMP_LIBS}) + target_link_libraries(sr_test tng_io ${OpenMP_LIBS}) if(UNIX) target_link_libraries(md_openmp m) + target_link_libraries(sr_test m) endif() set_property(TARGET md_openmp PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_RUNTIME_OUTPUT_DIRECTORY}/examples) set_property(TARGET md_openmp APPEND PROPERTY COMPILE_DEFINITIONS TNG_BUILD_OPENMP_EXAMPLES) + set_property(TARGET sr_test PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_RUNTIME_OUTPUT_DIRECTORY}/examples) + set_property(TARGET sr_test APPEND PROPERTY COMPILE_DEFINITIONS TNG_BUILD_OPENMP_EXAMPLES) add_executable(md_openmp_util md_openmp_util.c) diff --git a/src/tests/md_openmp.c b/src/tests/md_openmp.c index d500167..9d8f599 100644 --- a/src/tests/md_openmp.c +++ b/src/tests/md_openmp.c @@ -69,8 +69,8 @@ int main () int i; double kinetic; double mass = 1.0; - int nd = 3; - int np = 50; + int nd = 3; // number of dimensions + int np = 50; // number of particles double *pos; double potential; int proc_num; @@ -91,7 +91,7 @@ int main () tng_atom_t atom; int64_t n_frames_per_frame_set; int frames_saved_cnt = 0; - + int64_t codec_id = TNG_UNCOMPRESSED; timestamp ( ); proc_num = omp_get_num_procs ( ); @@ -133,15 +133,24 @@ int main () /* Set molecules data */ printf(" Creating molecules in trajectory.\n"); + + // name, *molecule tng_molecule_add(traj, "water", &molecule); + + // molecule, name, *chain tng_molecule_chain_add(traj, molecule, "W", &chain); + + // chain, name, residue tng_chain_residue_add(traj, chain, "WAT", &residue); - if(tng_residue_atom_add(traj, residue, "O", "O", &atom) == TNG_CRITICAL) + + //atom name,atom type, *atom + if(tng_residue_atom_add(traj, residue, "O", "O", &atom) == TNG_CRITICAL) { tng_trajectory_destroy(&traj); printf(" Cannot create molecules.\n"); exit(1); } + // molecule, number of particles tng_molecule_cnt_set(traj, molecule, np); @@ -152,17 +161,20 @@ int main () { box_shape[i] = 0.0; } + // number of dimensions for ( i = 0; i < nd; i++ ) { box[i] = 10.0; box_shape[i*nd + i] = box[i]; } + // box_shape = { 10.0 0.00 0.00 10.0 0.00 0.00 10.0 0.00 0.00 } + // i don't know (yet), what the zeroes are for /* Add the box shape data block and write the file headers */ - if(tng_data_block_add(traj, TNG_TRAJ_BOX_SHAPE, "BOX SHAPE", TNG_DOUBLE_DATA, - TNG_NON_TRAJECTORY_BLOCK, 1, 9, 1, TNG_UNCOMPRESSED, - box_shape) == TNG_CRITICAL || + //handle, id, name, datatype, block_type_flag, number of frames, values per frame, stride_length, codec_id , data + if(tng_data_block_add(traj, TNG_TRAJ_BOX_SHAPE, "BOX SHAPE", TNG_DOUBLE_DATA,TNG_NON_TRAJECTORY_BLOCK, 1, 9, 1, codec_id, box_shape) == TNG_CRITICAL || + // handle, hash_mode tng_file_headers_write(traj, TNG_USE_HASH) == TNG_CRITICAL) { free(box_shape); @@ -201,8 +213,7 @@ int main () Compute forces and energies, Update positions, velocities, accelerations. */ - printf(" Every %d steps particle positions, velocities and forces are\n", - step_save); + printf(" Every %d steps particle positions, velocities and forces are\n", step_save); printf(" saved to a TNG trajectory file.\n"); printf ( "\n" ); printf ( " At certain step intervals, we report the potential and kinetic energies.\n" ); @@ -215,53 +226,30 @@ int main () printf ( "\n" ); step = 0; - printf ( " %8d %14f %14f %14e\n", - step, potential, kinetic, ( potential + kinetic - e0 ) / e0 ); + printf ( " %8d %14f %14f %14e\n", step, potential, kinetic, ( potential + kinetic - e0 ) / e0 ); step_print_index++; step_print = ( step_print_index * step_num ) / step_print_num; /* Create a frame set for writing data */ tng_num_frames_per_frame_set_get(traj, &n_frames_per_frame_set); - if(tng_frame_set_new(traj, 0, - n_frames_per_frame_set) != TNG_SUCCESS) + if(tng_frame_set_new(traj, 0, n_frames_per_frame_set) != TNG_SUCCESS) { - printf("Error creating frame set %d. %s: %d\n", - i, __FILE__, __LINE__); + printf("Error creating frame set %d. %s: %d\n", i, __FILE__, __LINE__); exit(1); } /* Add empty data blocks */ - if(tng_particle_data_block_add(traj, TNG_TRAJ_POSITIONS, - "POSITIONS", - TNG_DOUBLE_DATA, - TNG_TRAJECTORY_BLOCK, - n_frames_per_frame_set, 3, - 1, 0, np, - TNG_UNCOMPRESSED, - 0) != TNG_SUCCESS) + if(tng_particle_data_block_add(traj, TNG_TRAJ_POSITIONS, "POSITIONS", TNG_DOUBLE_DATA, TNG_TRAJECTORY_BLOCK, n_frames_per_frame_set, 3, 1, 0, np, codec_id, 0) != TNG_SUCCESS) { printf("Error adding data. %s: %d\n", __FILE__, __LINE__); exit(1); } - if(tng_particle_data_block_add(traj, TNG_TRAJ_VELOCITIES, - "VELOCITIES", - TNG_DOUBLE_DATA, - TNG_TRAJECTORY_BLOCK, - n_frames_per_frame_set, 3, - 1, 0, np, - TNG_UNCOMPRESSED, - 0) != TNG_SUCCESS) + if(tng_particle_data_block_add(traj, TNG_TRAJ_VELOCITIES, "VELOCITIES", TNG_DOUBLE_DATA, TNG_TRAJECTORY_BLOCK, n_frames_per_frame_set, 3, 1, 0, np, codec_id, 0) != TNG_SUCCESS) { printf("Error adding data. %s: %d\n", __FILE__, __LINE__); exit(1); } - if(tng_particle_data_block_add(traj, TNG_TRAJ_FORCES, - "FORCES", - TNG_DOUBLE_DATA, - TNG_TRAJECTORY_BLOCK, - n_frames_per_frame_set, 3, - 1, 0, np, - TNG_UNCOMPRESSED, 0) != TNG_SUCCESS) + if(tng_particle_data_block_add(traj, TNG_TRAJ_FORCES,"FORCES",TNG_DOUBLE_DATA,TNG_TRAJECTORY_BLOCK,n_frames_per_frame_set, 3, 1, 0, np, codec_id, 0) != TNG_SUCCESS) { printf("Error adding data. %s: %d\n", __FILE__, __LINE__); exit(1); @@ -270,13 +258,7 @@ int main () /* There is no standard ID for potential energy. Pick one. The potential energy will not be saved every frame - it is sparsely saved. */ - if(tng_data_block_add(traj, 10101, - "POTENTIAL ENERGY", - TNG_DOUBLE_DATA, - TNG_TRAJECTORY_BLOCK, - n_frames_per_frame_set, 1, - sparse_save, TNG_UNCOMPRESSED, - 0) != TNG_SUCCESS) + if(tng_data_block_add(traj, 10101, "POTENTIAL ENERGY", TNG_DOUBLE_DATA, TNG_TRAJECTORY_BLOCK, n_frames_per_frame_set, 1, sparse_save, codec_id, 0) != TNG_SUCCESS) { printf("Error adding data. %s: %d\n", __FILE__, __LINE__); exit(1); @@ -359,8 +341,7 @@ int main () } if(step % (step_save * sparse_save) == 0) { - if(tng_frame_data_write(traj, frames_saved_cnt, 10101, &potential, - TNG_USE_HASH) != TNG_SUCCESS) + if(tng_frame_data_write(traj, frames_saved_cnt, 10101, &potential,TNG_USE_HASH) != TNG_SUCCESS) { printf("Error adding data. %s: %d\n", __FILE__, __LINE__); exit(1); diff --git a/src/tests/sr_test.c b/src/tests/sr_test.c new file mode 100644 index 0000000..513a25f --- /dev/null +++ b/src/tests/sr_test.c @@ -0,0 +1,1249 @@ +#ifdef TNG_BUILD_OPENMP_EXAMPLES + +#include "tng/tng_io.h" +#include <stdlib.h> +#include <stdio.h> +#include <time.h> +#include <math.h> +#include <omp.h> +#include <unistd.h> +#include <sys/utsname.h> // for uname +#include <time.h> +int main(); +void compute(int number_of_particles, int dimensions, double positions[], double vel[], double mass, double forces[], double *pot, double *kin); +double dist(int dimensions, double r1[], double r2[], double dr[]); +void initialize(int particle_count, int num_dims, double box[], double pos[], double vel[], double acc[]); +void timestamp(void); +void update(int number_of_particles, int dimensions, double *box, double pos[], double vel[], double foces[], double acc[], double mass, double dt); + +void fail(tng_trajectory_t *traj, int code) { + fprintf(stderr,"...failed! => %d\n",code); + tng_trajectory_destroy(traj); + exit(code); +} + +void fail2(tng_trajectory_t *traj1,tng_trajectory_t *traj2, int code) { + fprintf(stderr,"...failed! => %d\n",code); + tng_trajectory_destroy(traj1); + tng_trajectory_destroy(traj2); + exit(code); +} + +void greeter(int number_of_particles, int step_num, double dt, int proc_num, int threads, int dimensions, double *box) { + printf("\n"); + printf("MD_OPENMP\n"); + printf(" C/OpenMP version\n"); + printf("\n"); + printf(" A molecular dynamics program.\n"); + + printf("\n"); + printf(" NP, the number of particles in the simulation is %d\n", number_of_particles); + printf(" STEP_NUM, the number of time steps, is %d\n", step_num); + printf(" DT, the size of each time step, is %f\n", dt); + + + printf("\n"); + printf(" Box shape: %f", box[0]); + int dim = 1; + for (; dim < dimensions; dim++) { + printf(" x %f", box[dim]); + } + + printf("\n"); +} + +/* this creates 2/3 * number_of_particles molecules of water and 1/3 molecles of love. */ +void create_molecules(tng_trajectory_t *traj, const int number_of_particles) { + tng_molecule_t water; + tng_chain_t water_chain; + tng_residue_t water_chain_residue; + tng_atom_t water_residue_atom; + + /* Set molecules data */ + printf(" Creating molecules in trajectory.\n"); + + if (tng_molecule_add(*traj, "water", &water) != TNG_SUCCESS) fail(traj,__LINE__); + if (tng_molecule_chain_add(*traj, water, "W", &water_chain) != TNG_SUCCESS) fail(traj,__LINE__); // molecule, name + if (tng_chain_residue_add(*traj, water_chain, "WAT", &water_chain_residue) != TNG_SUCCESS) fail(traj,__LINE__);; // chain, name + if (tng_residue_atom_add(*traj, water_chain_residue, "Hydrogen", "Hydrogen Type", &water_residue_atom) != TNG_SUCCESS) fail(traj,__LINE__); //atom name,atom type, *atom + if (tng_molecule_cnt_set(*traj, water, 2 * number_of_particles / 3) != TNG_SUCCESS) fail(traj,__LINE__); + + tng_molecule_t love; + tng_chain_t love_chain; + tng_residue_t love_chain_residue; + tng_atom_t love_residue_atom; + + if (tng_molecule_add(*traj, "love", &love) != TNG_SUCCESS) fail(traj,__LINE__); // name + if (tng_molecule_chain_add(*traj, love, "W", &love_chain) != TNG_SUCCESS) fail(traj,__LINE__); // molecule, name + if (tng_chain_residue_add(*traj, love_chain, "WAT", &love_chain_residue) != TNG_SUCCESS) fail(traj,__LINE__); // chain, name + if (tng_residue_atom_add(*traj, love_chain_residue, "love atom", "love atom type", &love_residue_atom) != TNG_SUCCESS) fail(traj,__LINE__); + if (tng_molecule_cnt_set(*traj, love, number_of_particles - (2 * number_of_particles / 3)) != TNG_SUCCESS) fail(traj,__LINE__); +} + +void lammpstrj_write_positions(FILE *f, const int64_t frame_nr, int dimensions, double *box, const int64_t number_of_particles, double *values) { + fprintf(f, "ITEM: TIMESTEP\n%d\n", frame_nr); + fprintf(f, "ITEM: NUMBER OF ATOMS\n%d\n", number_of_particles); + fprintf(f, "ITEM: BOX BOUNDS\n"); + int dimension = 0; + for (; dimension < dimensions; dimension++) { + fprintf(f, "0 %f\n", box[dimension]); + } + fprintf(f, "ITEM: ATOMS id type x y z\n"); + int atom = 0; + for (; atom < number_of_particles; atom++) { + fprintf(f, "%d ", 1 + atom); + fprintf(f, "%d", atom % 7); + for (dimension = 0; dimension < dimensions; dimension++) { + int index = dimensions * atom + dimension; + fprintf(f, " %f", values[dimensions * atom + dimension]); + } + fprintf(f, "\n"); + } +} + + +void free_structures(double* d1, double* d2, double* d3, double* d4, double* d5) { + free(d1); + free(d2); + free(d3); + free(d4); + free(d5); +} + +void print_time(){ + time_t rawtime; + time ( &rawtime ); + printf ("%d",rawtime); +} + +double random_value(double max) { + return max * rand() / (RAND_MAX + 1.0); +} + +char *create_trajectory(int particle_count, int step_count, int initial_offset, int step_save, double dt, int proc_count, int thread_count, int dimensions, double *box,int dst_frames_per_block,char *filename,int save,int64_t codec_id, double precision) { + /* Start initialization */ + + char hash_mode = TNG_USE_HASH; + + printf("Initializing trajectory storage:\n"); + tng_trajectory_t sink_traj; // sink trajectory handle + if (tng_trajectory_init(&sink_traj) != TNG_SUCCESS) fail(&sink_traj, __LINE__); + + int64_t medium_stride_length = 5; + + if (tng_medium_stride_length_set(sink_traj, medium_stride_length) != TNG_SUCCESS) fail(&sink_traj,__LINE__); + printf("\t- medium stride length: %d\n", medium_stride_length); + + int64_t long_stride_length = 25; + + if (tng_long_stride_length_set(sink_traj, 25) != TNG_SUCCESS) fail(&sink_traj,__LINE__); + printf("\t- long stride length: %d\n", long_stride_length); + + if (tng_num_frames_per_frame_set_set(sink_traj,dst_frames_per_block) != TNG_SUCCESS) fail(&sink_traj,__LINE__); + printf("\t- number of frames per block (sink): %d.\n",dst_frames_per_block); + + if (tng_compression_precision_set(sink_traj, 1/precision) != TNG_SUCCESS) fail(&sink_traj, __LINE__); + printf("\t- set compression precision: %f\n", precision); + + char *username = getenv("USER"); + if (username == NULL) fail(&sink_traj, 3); + printf("\t- writing user data"); + if (tng_first_user_name_set(sink_traj, username) != TNG_SUCCESS) fail(&sink_traj,__LINE__); + + char *prog_name = getenv("_"); + if (prog_name == NULL) fail(&sink_traj, 4); + if (tng_first_program_name_set(sink_traj, prog_name) != TNG_SUCCESS) fail(&sink_traj,__LINE__); + + struct utsname buffer; + if (uname(&buffer) != 0) fail(&sink_traj, 2); + printf(".\n\t- writing computer data"); + + if (tng_first_computer_name_set(sink_traj, buffer.nodename) != TNG_SUCCESS) fail(&sink_traj,__LINE__); + + printf("writing forcfield type:\n"); + char *forcefield_name="no forcefield"; + + if (tng_forcefield_name_set(sink_traj, forcefield_name) != TNG_SUCCESS) fail(&sink_traj,__LINE__); + printf("Name of force field: %s\n", forcefield_name); + + printf("Setting output file name to %s.\n",filename); + if (tng_output_file_set(sink_traj, filename) != TNG_SUCCESS) fail(&sink_traj, __LINE__); + + /* start writing molecules */ + create_molecules(&sink_traj, particle_count); + /* end writing molecules */ + + /* start writing box settings */ + printf("Writing box shape\n"); + if (tng_data_block_add(sink_traj, TNG_TRAJ_BOX_SHAPE, "BOX SHAPE", TNG_DOUBLE_DATA, TNG_NON_TRAJECTORY_BLOCK, 1, dimensions, 1, TNG_UNCOMPRESSED, box) == TNG_CRITICAL) fail(&sink_traj, 7); + /* end writing box settings */ + + /* start writing comments */ + printf("Adding annotation block.\n"); + char *annotation = "This is just a test file - not a real simulation trajectory."; + if (tng_data_block_add(sink_traj, TNG_TRAJ_GENERAL_COMMENTS, "COMMENTS", TNG_CHAR_DATA, TNG_NON_TRAJECTORY_BLOCK, 1, 1, 1, TNG_UNCOMPRESSED, annotation) != TNG_SUCCESS) fail(&sink_traj, 8); + /* end writing comments */ + + if(tng_time_per_frame_set(sink_traj,dt) != TNG_SUCCESS) fail(&sink_traj, __LINE__); // TODO: this has no effect + + printf("Writing file headers (including non-trajectory-data blocks).\n"); + if (tng_file_headers_write(sink_traj, hash_mode) == TNG_CRITICAL) fail(&sink_traj, __LINE__); + + int64_t frames_per_frame_set = 0; + if (tng_num_frames_per_frame_set_get(sink_traj, &frames_per_frame_set) != TNG_SUCCESS) fail(&sink_traj,__LINE__); + printf("Preparing to write %d frames per frame set", frames_per_frame_set); + + int frame_data_size = sizeof(double) * particle_count * dimensions; + + printf(".\n Allocating memory for data block"); + double *data = malloc(frame_data_size * frames_per_frame_set); + if (!data) fail(&sink_traj, 10); + + printf(".\n Allocating memory for positions"); + double *molecule_pos = malloc(frame_data_size); + if (!molecule_pos) fail(&sink_traj, 11); + + printf(".\n Allocating memory for accelerations"); + double *molecule_acc = malloc(frame_data_size); + if (!molecule_acc) fail(&sink_traj, 12); + + printf(".\n Allocating memory for forces"); + double *molecule_frc = malloc(frame_data_size); + if (!molecule_frc) fail(&sink_traj, 13); + + printf(".\n Allocating memory for velocities"); + double *molecule_vel = malloc(frame_data_size); + if (!molecule_vel) fail(&sink_traj, 14); + + initialize(particle_count, dimensions, box, molecule_pos, molecule_vel, molecule_acc); + + double mass = 2.0; + double potential, kinetic; + + printf(".\n Generating data\n"); + + int step = 0; + int frame_number = 0; + int frame_set_number = 0; + + int particle_number = 0; + int dimension = 0; + int index = 0; + + int verbosity = 1; + printf("Running %d steps without storing data.\n",initial_offset); + if (initial_offset>0){ + while (step < initial_offset) { + compute(particle_count, dimensions, molecule_pos, molecule_vel, mass, molecule_frc, &potential, &kinetic); + update(particle_count, dimensions, box, molecule_pos, molecule_vel, molecule_frc, molecule_acc, mass, dt); + step++; + } + } + step=0; + + printf("start_time="); + print_time(); + printf("\n"); + + while (step < step_count) { + + compute(particle_count, dimensions, molecule_pos, molecule_vel, mass, molecule_frc, &potential, &kinetic); + update(particle_count, dimensions, box, molecule_pos, molecule_vel, molecule_frc, molecule_acc, mass, dt); + + if ((save>0) && (step % step_save == 0)) { + if (verbosity > 1) printf("step %d used as frame %d\n", step, frame_number); + for (particle_number = 0; particle_number < particle_count; particle_number++) { + + // set particle position in each dimension + for (dimension = 0; dimension < dimensions; dimension++) { + data[index++] = molecule_pos[particle_number * dimensions + dimension]; + } + } + frame_number++; + + if ((frame_number % frames_per_frame_set == 0)) { + /* Frame set full. Write block and go on */ + + if (verbosity > 0) + printf("writing block %d\n", frame_set_number); + + // create new frameset for data + if (tng_frame_set_new(sink_traj, frame_set_number * frames_per_frame_set, frames_per_frame_set) != TNG_SUCCESS) { + free_structures(data, molecule_vel, molecule_frc, molecule_acc, molecule_pos); + fail(&sink_traj, 15); + } + + // add data to trajectory + if (tng_particle_data_block_add(sink_traj, TNG_TRAJ_POSITIONS, "POSITIONS", TNG_DOUBLE_DATA, TNG_TRAJECTORY_BLOCK, frames_per_frame_set, dimensions, 1, 0, particle_count, codec_id, data) != TNG_SUCCESS) { + free_structures(data, molecule_vel, molecule_frc, molecule_acc, molecule_pos); + fail(&sink_traj, 16); + } + + if (tng_frame_set_write(sink_traj, hash_mode) != TNG_SUCCESS) { // write the frameset including data to file + free_structures(data, molecule_vel, molecule_frc, molecule_acc, molecule_pos); + fail(&sink_traj, 17); + } + frame_set_number++; + index = 0; + } + + } else { + if (verbosity > 2) printf("step %d\n", step); + } + if (verbosity > 3) { + printf("%f", molecule_pos[0]); + for (dimension = 1; dimension < dimensions; dimension++) { + printf(" / %f", molecule_pos[dimension]); + } + printf("\n"); + } + + step++; + } + + free_structures(data, molecule_vel, molecule_frc, molecule_acc, molecule_pos); + tng_trajectory_destroy(&sink_traj); // finalizing and closing trajectory file, free memory + + printf("end_time="); + print_time(); + printf("\n"); + + return filename; +} + +/* copy molecule data from source trajectory to destination trajectory */ +int transfer_molecules(tng_trajectory_t src_traj,tng_trajectory_t sink_traj){ + int64_t number_of_molecule_types; + if (tng_num_molecule_types_get(src_traj, &number_of_molecule_types)!= TNG_SUCCESS) fail2(&src_traj,&sink_traj, __LINE__); + printf("There are %d types of molecules:\n",number_of_molecule_types); + + int mol_type_index; + for (mol_type_index=0; mol_type_index<number_of_molecule_types; mol_type_index++){ + tng_molecule_t src_molecule,sink_molecule; + if (tng_molecule_of_index_get(src_traj,mol_type_index,&src_molecule) != TNG_SUCCESS) fail2(&src_traj,&sink_traj,__LINE__); + + char molecule_name[TNG_MAX_STR_LEN]; + if (tng_molecule_name_get(src_traj, src_molecule, molecule_name, TNG_MAX_STR_LEN) != TNG_SUCCESS) fail2(&src_traj,&sink_traj,__LINE__); + printf("-molecule type %d: %s\n",mol_type_index,molecule_name); + + if (tng_molecule_add(sink_traj, molecule_name, &sink_molecule) != TNG_SUCCESS) fail2(&src_traj,&sink_traj,__LINE__); + + int64_t chain_count; + if(tng_molecule_num_chains_get(src_traj,src_molecule,&chain_count) != TNG_SUCCESS) fail2(&src_traj,&sink_traj,__LINE__); + printf(" this molecule has %d chains:\n",chain_count); + + int chain_index; + for (chain_index=0; chain_index<chain_count; chain_index++){ + + tng_chain_t src_chain,sink_chain; + if(tng_molecule_chain_of_index_get(src_traj,src_molecule,chain_index,&src_chain) != TNG_SUCCESS) fail2(&src_traj,&sink_traj,__LINE__); + + char chain_name[TNG_MAX_STR_LEN]; + if(tng_chain_name_get(src_traj,src_chain,chain_name,TNG_MAX_STR_LEN) != TNG_SUCCESS) fail2(&src_traj,&sink_traj,__LINE__); + printf(" -chain %d: %s\n",chain_index,chain_name); + + if(tng_molecule_chain_add(sink_traj, sink_molecule, chain_name, &sink_chain) != TNG_SUCCESS) fail2(&src_traj,&sink_traj,__LINE__); + + int64_t residue_count; + if(tng_chain_num_residues_get(src_traj,src_chain,&residue_count) != TNG_SUCCESS) fail2(&src_traj,&sink_traj,__LINE__); + printf(" has %d residues:\n",residue_count); + + int residue_index; + for (residue_index=0; residue_index<residue_count; residue_index++){ + + tng_residue_t src_residue,sink_residue; + if(tng_chain_residue_of_index_get(src_traj,src_chain,residue_index,&src_residue) != TNG_SUCCESS) fail2(&src_traj,&sink_traj,__LINE__); + + char residue_name[TNG_MAX_STR_LEN]; + if(tng_residue_name_get(src_traj,src_residue,residue_name,TNG_MAX_STR_LEN) != TNG_SUCCESS) fail2(&src_traj,&sink_traj,__LINE__); + printf(" -residue %d: %s\n",residue_index,residue_name); + + if (tng_chain_residue_add(sink_traj, sink_chain, residue_name, &sink_residue) != TNG_SUCCESS) fail2(&src_traj,&sink_traj,__LINE__); + + int64_t atom_count; + if(tng_residue_num_atoms_get(src_traj,src_residue,&atom_count) != TNG_SUCCESS) fail2(&src_traj,&sink_traj,__LINE__); + printf(" has %d atoms:\n",atom_count); + + int atom_index; + for (atom_index=0; atom_index<atom_count; atom_index++){ + + tng_atom_t src_atom,sink_atom; + if (tng_residue_atom_of_index_get(src_traj,src_residue,atom_index,&src_atom) != TNG_SUCCESS) fail2(&src_traj,&sink_traj,__LINE__); + + char atom_name[TNG_MAX_STR_LEN]; + if (tng_atom_name_get(src_traj,src_atom,atom_name,TNG_MAX_STR_LEN) != TNG_SUCCESS) fail2(&src_traj,&sink_traj,__LINE__); + char atom_type[TNG_MAX_STR_LEN]; + if (tng_atom_type_get(src_traj,src_atom,atom_type,TNG_MAX_STR_LEN) != TNG_SUCCESS) fail2(&src_traj,&sink_traj,__LINE__); + printf(" -atom %d is of type %s: %s\n",atom_index,atom_type,atom_name); + + if(tng_residue_atom_add(sink_traj, sink_residue, atom_name, atom_type, &sink_atom) != TNG_SUCCESS) fail2(&src_traj,&sink_traj,__LINE__); + } + } + } + int64_t molecule_count; + if(tng_molecule_cnt_get(src_traj,src_molecule,&molecule_count) != TNG_SUCCESS) fail2(&src_traj,&sink_traj,__LINE__); + if(tng_molecule_cnt_set(sink_traj, sink_molecule, molecule_count) != TNG_SUCCESS) fail2(&src_traj,&sink_traj,__LINE__); + printf(" set number of %s molecules to %d\n",molecule_name,molecule_count); + } +} + +/* copy box data from source trajectory to destination trajectory */ +int transfer_box_data(tng_trajectory_t src_traj,tng_trajectory_t sink_traj, double **box, int64_t *dimensions, char *type){ + int64_t dimension,number_of_box_shape_frames; + union data_values **box_data = 0; + + if (tng_data_get(src_traj,TNG_TRAJ_BOX_SHAPE,&box_data,&number_of_box_shape_frames,dimensions,type)!=TNG_SUCCESS)fail2(&src_traj,&sink_traj,__LINE__); + printf("Read %d box dimensions: ",*dimensions); + int size=*dimensions * sizeof(double); + *box=malloc(*dimensions * sizeof(double)); + for (dimension=0; dimension<*dimensions;dimension++){ + if (*type == TNG_DOUBLE_DATA){ + (*box)[dimension] = box_data[0][dimension].d; + printf("%f",(*box)[dimension]); + if (dimension+1<*dimensions){ + printf(" x "); + } + } else { + fail2(&src_traj,&sink_traj,__LINE__); + } + } + printf(".\n"); + + if (sink_traj != NULL){ + if (tng_data_block_add(sink_traj, TNG_TRAJ_BOX_SHAPE, "BOX SHAPE", *type, TNG_NON_TRAJECTORY_BLOCK, 1, *dimensions, 1, TNG_UNCOMPRESSED, *box) != TNG_SUCCESS) fail2(&src_traj,&sink_traj, 472); + printf("Box size written to destination trajectory.\n"); + } +} + +/* copy comment data from source trajectory to destination trajectory */ +int transfer_comments(tng_trajectory_t src_traj,tng_trajectory_t sink_traj){ + int64_t num_comments,comment_frame_num; + char comment_type; + union data_values **comment_data = 0; + if(tng_data_get(src_traj,TNG_TRAJ_GENERAL_COMMENTS,&comment_data,&comment_frame_num,&num_comments,&comment_type) != TNG_SUCCESS) fail2(&src_traj,&sink_traj,__LINE__); + if (comment_type != TNG_CHAR_DATA)fail2(&src_traj,&sink_traj,__LINE__); + char *annotation=0; + switch (num_comments){ + case 1: + annotation = comment_data[0][0].c; + printf("Found comment: \"%s\"\n",annotation); + printf("Adding comment block.\n"); + if (tng_data_block_add(sink_traj, TNG_TRAJ_GENERAL_COMMENTS, "COMMENTS", TNG_CHAR_DATA, TNG_NON_TRAJECTORY_BLOCK, 1, 1, 1, TNG_UNCOMPRESSED, annotation) != TNG_SUCCESS) fail2(&src_traj,&sink_traj,__LINE__); + break; + case 0: + break; + default: + fail2(&src_traj,&sink_traj,__LINE__); + } +} + + +int rewrite_file(char *sink_tng_file, int64_t dst_frames_per_block, int steps_save,int64_t sink_codec_id, double precision, char *src_tng_file) { + /* Start initialization */ + printf("Preparing to read stored trajectory...\n"); + tng_trajectory_t src_traj; // source trajectory handle + if (tng_trajectory_init(&src_traj) != TNG_SUCCESS) fail(&src_traj, __LINE__); + + char hash_mode = TNG_USE_HASH; + + printf("Setting input file to %s.\n", src_tng_file); + if (tng_input_file_set(src_traj, src_tng_file) != TNG_SUCCESS) fail(&src_traj, __LINE__); + if (tng_file_headers_read(src_traj, hash_mode) != TNG_SUCCESS) fail(&src_traj, __LINE__); + + printf("Initializing trajectory storage:\n"); + tng_trajectory_t sink_traj; // sink trajectory handle + if (tng_trajectory_init(&sink_traj) != TNG_SUCCESS) fail2(&src_traj,&sink_traj, __LINE__); + + int64_t medium_stride_length; + + if (tng_medium_stride_length_get(src_traj, &medium_stride_length) != TNG_SUCCESS) fail2(&src_traj,&sink_traj, __LINE__); + if (tng_medium_stride_length_set(sink_traj, medium_stride_length) != TNG_SUCCESS) fail2(&src_traj,&sink_traj, __LINE__); + printf("medium stride length: %d\n", medium_stride_length); + + int64_t long_stride_length; + + if (tng_long_stride_length_get(src_traj, &long_stride_length) != TNG_SUCCESS) fail2(&src_traj,&sink_traj, __LINE__); + if (tng_long_stride_length_set(sink_traj, long_stride_length) != TNG_SUCCESS) fail2(&src_traj,&sink_traj, __LINE__); + printf("long stride length: %d\n", long_stride_length); + + int64_t src_frames_per_block; + if (tng_num_frames_per_frame_set_get(src_traj,&src_frames_per_block) != TNG_SUCCESS) fail2(&src_traj,&sink_traj, __LINE__); + if (tng_num_frames_per_frame_set_set(sink_traj,dst_frames_per_block) != TNG_SUCCESS) fail2(&src_traj,&sink_traj, __LINE__); + printf("Number of frames per block (source => sink): %d => %d.\n",src_frames_per_block,dst_frames_per_block); + + printf("reading computer information:\n"); + + + char username[TNG_MAX_STR_LEN]; + if (tng_first_user_name_get(src_traj, username, TNG_MAX_STR_LEN) != TNG_SUCCESS) fail2(&src_traj,&sink_traj, __LINE__); + if (tng_first_user_name_set(sink_traj, username) != TNG_SUCCESS) fail2(&src_traj,&sink_traj, __LINE__); + printf("File was created by %s", username); + + char prog_name[TNG_MAX_STR_LEN]; + if (tng_first_program_name_get(src_traj, prog_name, TNG_MAX_STR_LEN) != TNG_SUCCESS) fail2(&src_traj,&sink_traj, __LINE__); + + if (tng_first_program_name_set(sink_traj, prog_name) != TNG_SUCCESS) fail2(&src_traj,&sink_traj, __LINE__); + printf(" running %s", prog_name); + + char computer_name[TNG_MAX_STR_LEN]; + if(tng_first_computer_name_get(src_traj, computer_name, TNG_MAX_STR_LEN) != TNG_SUCCESS) fail2(&src_traj,&sink_traj, __LINE__); + + + if (tng_first_computer_name_set(sink_traj, computer_name) != TNG_SUCCESS) fail2(&src_traj,&sink_traj, __LINE__); + printf(" on %s\n", computer_name); + + printf("writing forcfield type:\n"); + char forcefield_name[TNG_MAX_STR_LEN]; + if(tng_forcefield_name_get(src_traj, forcefield_name, TNG_MAX_STR_LEN) != TNG_SUCCESS) fail2(&src_traj,&sink_traj, __LINE__); + + if (tng_forcefield_name_set(sink_traj, forcefield_name) != TNG_SUCCESS) fail2(&src_traj,&sink_traj, __LINE__); + printf("Name of force field: %s\n", forcefield_name); + + printf("Setting output file name to %s.\n", sink_tng_file); + if (tng_output_file_set(sink_traj, sink_tng_file) != TNG_SUCCESS) fail2(&src_traj,&sink_traj, __LINE__); + + /* start writing molecules */ + transfer_molecules(src_traj,sink_traj); + /* end writing molecules */ + + /* start writing box settings */ + printf("Writing box shape\n"); + int64_t dimensions; + char type; + double *box=NULL; + transfer_box_data(src_traj,sink_traj,&box,&dimensions,&type); + /* end writing box settings */ + + /* start writing comments */ + printf("Adding annotation block.\n"); + transfer_comments(src_traj,sink_traj); + /* end writing comments */ + + double time_per_frame; + if(tng_time_per_frame_get(src_traj, &time_per_frame) != TNG_SUCCESS) fail2(&src_traj,&sink_traj,__LINE__); + printf("time per frame: %f\n", time_per_frame); + // TODO: somehow this returns a wrong value + if(tng_time_per_frame_set(sink_traj,0.0002) != TNG_SUCCESS) fail2(&src_traj,&sink_traj,__LINE__); + + printf("Writing file headers (including non-trajectory-data blocks).\n"); + if (tng_file_headers_write(sink_traj, hash_mode) != TNG_SUCCESS) fail2(&src_traj,&sink_traj,494); + + int64_t frames_per_frame_set = 0; + if (tng_num_frames_per_frame_set_get(sink_traj, &frames_per_frame_set) != TNG_SUCCESS) fail2(&src_traj,&sink_traj,__LINE__); + printf("Preparing to write %d frames per frame set", frames_per_frame_set); + + + + + if (tng_compression_precision_set(sink_traj, 1/precision) != TNG_SUCCESS) fail2(&src_traj,&sink_traj, __LINE__); + printf("Set compression precision: %f\n", precision); + /* End of Initialization */ + + + + + + + + int64_t stride_length; + if (tng_data_get_stride_length(src_traj, TNG_TRAJ_POSITIONS, 0, &stride_length)!=TNG_SUCCESS) fail2(&src_traj,&sink_traj,__LINE__); + printf("stride length of first frame is %d.\n", stride_length); + + int64_t source_number_of_blocks; + if(tng_num_frame_sets_get(src_traj, &source_number_of_blocks) != TNG_SUCCESS) fail2(&src_traj,&sink_traj,__LINE__); + + + printf("total number of frame sets in source file: %d.\n",source_number_of_blocks); + + transfer_box_data(sink_traj,NULL,&box,&dimensions,&type); + + + union data_values ***src_positions = 0; // data structure to handle position data between input and output + double *dst_positions=NULL; + int dst_pos_index=0; + int64_t src_block_num=0; + int64_t src_frame_num=0; + + int64_t dst_frame_num=0; + + /* loop through each block of the source file */ + + + + + while (src_block_num<source_number_of_blocks){ + if (tng_frame_set_read(src_traj,hash_mode) != TNG_SUCCESS) fail2(&src_traj,&sink_traj,__LINE__); + + int64_t src_number_of_particles,src_values_per_particle,src_number_of_frames_in_current_block; + if (tng_particle_data_get(src_traj,TNG_TRAJ_POSITIONS,&src_positions,&src_number_of_frames_in_current_block,&src_number_of_particles,&src_values_per_particle,&type) != TNG_SUCCESS) fail2(&src_traj,&sink_traj,__LINE__); + printf("Opened frameset %d (%d frames with %d particles, each having %d values).\n",src_block_num,src_number_of_frames_in_current_block,src_number_of_particles,src_values_per_particle); + + if (src_values_per_particle != dimensions){ + printf("This does not match the number of dimensions! Aborting now.\n"); + fail2(&src_traj,&sink_traj,__LINE__); + } + if (type != TNG_DOUBLE_DATA) fail2(&src_traj,&sink_traj,__LINE__); + + char block_name[TNG_MAX_STR_LEN]; + if(tng_data_block_name_get(src_traj, TNG_TRAJ_POSITIONS, block_name, TNG_MAX_STR_LEN) != TNG_SUCCESS) fail2(&src_traj,&sink_traj,__LINE__); + + int64_t src_values_per_frame=src_number_of_particles*src_values_per_particle; + + if (src_frame_num == 0) { + printf("allocating space for dst_postisions: "); + dst_positions=malloc(dst_frames_per_block * src_values_per_frame * sizeof(double)); + printf("done\n"); + } + + int64_t src_local_frame; + /* loop through all frames of the current block */ + for (src_local_frame=0; src_local_frame<src_number_of_frames_in_current_block; src_local_frame++){ + printf("read frame %d",src_frame_num); + /* resampling option: only store frames that meet the new sampling rate */ + if (src_frame_num % steps_save == 0){ + + int particle; + /* get positions for all particles */ + for (particle=0; particle<src_number_of_particles;particle++){ + int dimension; + + /* for each particle get location in each dimension */ + for (dimension=0; dimension<dimensions; dimension++){ + double value=src_positions[src_local_frame][particle][dimension].d; + dst_positions[dst_pos_index]=value; + dst_pos_index++; + } + } // fore each particle + dst_frame_num++; + printf(" - will be stored!\n"); + + if (dst_frame_num % dst_frames_per_block == 0){ + printf("writing block.\n"); + if (tng_frame_set_new(sink_traj, dst_frame_num-dst_frames_per_block, dst_frames_per_block)!= TNG_SUCCESS){ + fail2(&src_traj,&sink_traj,__LINE__); + } + printf(" created new frame set\n"); + + if (tng_particle_data_block_add(sink_traj, TNG_TRAJ_POSITIONS, block_name, type, TNG_TRAJECTORY_BLOCK, dst_frames_per_block, dimensions, stride_length, 0, src_number_of_particles, sink_codec_id, dst_positions) != TNG_SUCCESS){ + fail2(&src_traj,&sink_traj,__LINE__); + } + printf(" added particle data block\n"); + + if (tng_frame_set_write(sink_traj, hash_mode) != TNG_SUCCESS){ + fail2(&src_traj,&sink_traj,__LINE__); + } + printf(" written frame set\n"); + + dst_pos_index=0; + printf("flushed.\n"); + } + + + } // if frame meets resampling rate + else { + printf("\n"); + } + src_frame_num++; + } + + src_block_num++; + } + + free(dst_positions); + free(box); + tng_trajectory_destroy(&sink_traj); + tng_trajectory_destroy(&src_traj); + + return 0; +} + +int translate_file(char *src_tng_file){ + /* Start initialization */ + printf("Preparing to read stored trajectory...\n"); + tng_trajectory_t src_traj; // source trajectory handle + if (tng_trajectory_init(&src_traj) != TNG_SUCCESS) fail(&src_traj, __LINE__); + + printf("Setting input file to %s.\n", src_tng_file); + if (tng_input_file_set(src_traj, src_tng_file) != TNG_SUCCESS) fail(&src_traj, __LINE__); + + char hash_mode = TNG_USE_HASH; + if (tng_file_headers_read(src_traj, hash_mode) != TNG_SUCCESS) fail(&src_traj, __LINE__); + /* End of Initialization */ + + /* get box data (we actually need type and dimensions) */ + int64_t dimensions; + char type; + double *box=NULL; + transfer_box_data(src_traj,NULL,&box,&dimensions,&type); + /* end get box data */ + + int64_t source_number_of_blocks; + if(tng_num_frame_sets_get(src_traj, &source_number_of_blocks) != TNG_SUCCESS) fail(&src_traj,__LINE__); + printf("total number of frame sets in file: %d.\n",source_number_of_blocks); + + FILE *lammpfile; + { // open lammpstrj file for writing trajectory data in vmd-readable format + char *lammp_output_file; + char *extension = ".lammpstrj"; + lammp_output_file=malloc(strlen(src_tng_file)+strlen(extension)+1); + lammp_output_file[0]='\0'; + strcat(lammp_output_file,src_tng_file); + strcat(lammp_output_file,extension); + lammpfile = fopen(lammp_output_file,"w"); + free(lammp_output_file); + printf("Opened %s for writing.\n",lammp_output_file); + } + + union data_values ***src_positions = 0; // data structure to handle position data between input and output + double *positions=NULL; + int64_t src_block_num=0; + int64_t src_frame_num=0; + + /* loop through each block of the source file */ + while (src_block_num<source_number_of_blocks){ + if (tng_frame_set_read(src_traj,hash_mode) != TNG_SUCCESS) fail(&src_traj,__LINE__); + + int64_t src_number_of_particles,src_values_per_particle,src_number_of_frames_in_current_block; + if (tng_particle_data_get(src_traj,TNG_TRAJ_POSITIONS,&src_positions,&src_number_of_frames_in_current_block,&src_number_of_particles,&src_values_per_particle,&type) != TNG_SUCCESS) fail(&src_traj,__LINE__); + printf("Opened frameset %d (%d frames with %d particles, each having %d values).\n",src_block_num,src_number_of_frames_in_current_block,src_number_of_particles,src_values_per_particle); + + if (src_values_per_particle != dimensions){ + printf("This does not match the number of dimensions! Aborting now.\n"); + fail(&src_traj,__LINE__); + } + if (type != TNG_DOUBLE_DATA) fail(&src_traj,__LINE__); + + char block_name[TNG_MAX_STR_LEN]; + if(tng_data_block_name_get(src_traj, TNG_TRAJ_POSITIONS, block_name, TNG_MAX_STR_LEN) != TNG_SUCCESS) fail(&src_traj,__LINE__); + + int64_t src_values_per_frame=src_number_of_particles*src_values_per_particle; + + positions=malloc(src_number_of_frames_in_current_block * src_values_per_frame * sizeof(double)); + + int64_t src_local_frame; + /* loop through all frames of the current block */ + for (src_local_frame=0; src_local_frame<src_number_of_frames_in_current_block; src_local_frame++){ + int index=0; + /* resampling option: only store frames that meet the new sampling rate */ + + int particle; + /* get positions for all particles */ + for (particle=0; particle<src_number_of_particles;particle++){ + int dimension; + /* for each particle get location in each dimension */ + for (dimension=0; dimension<dimensions; dimension++){ + double value=src_positions[src_local_frame][particle][dimension].d; + positions[index]=value; + index++; + } + } // fore each particle + lammpstrj_write_positions(lammpfile,src_frame_num,dimensions,box,src_number_of_particles,positions); + printf("read frame %d.\n",src_frame_num); + src_frame_num++; + } + free(positions); + src_block_num++; + } + + free(box); + tng_trajectory_destroy(&src_traj); + fclose(lammpfile); // close lammp file + + return 0; + +} + +/******************************************************************************/ + +/* arguments taken: + * <number of blocks> <number of frames per block> <cubic box length> <filename> + */ +int generate(char *orig_file,int frames_per_block,int step_save,int64_t codec_id, double precision, int framesets,int particle_count,int box_size,int initial_offset,int save){ + + int step_count = framesets*frames_per_block*step_save; + int dimensions = 3; + double dt = 0.0002; + int proc_count = omp_get_num_procs(); + int thread_count = omp_get_max_threads(); + double box[dimensions]; + int dim = 0; + for (; dim < dimensions; dim++) { + box[dim] = box_size+dim; + } + printf("Simulating %dx%dx%d box with %d molecules. ",box_size,box_size+1,box_size+2,particle_count); + if (step_save<10 || step_save>15){ + switch (step_save%10){ + case 1: + printf(" Storing every %dst frame.",step_save); + break; + case 2: + printf(" Storing every %dnd frame.",step_save); + break; + case 3: + printf(" Storing every %drd frame.",step_save); + break; + default: + printf(" Storing every %dth frame.",step_save); + break; + } + } else { + printf(" Storing every %dth frame.",step_save); + } + printf(" Generating %d frame sets with each %d frames.\n",framesets,frames_per_block); + printf(" Number of processors available = %d\n", proc_count); + printf(" Number of threads = %d\n", thread_count); + + orig_file = create_trajectory(particle_count, step_count, initial_offset, step_save, dt, proc_count, thread_count, dimensions, box,frames_per_block,orig_file,save,codec_id, precision); + printf("\nWritten original trajectory to %s.\n",orig_file); + return 0; +} + + +int show_help(char *argv[]){ + printf("Usage:\n"); + printf("%s -g [-b <blocks>] [-c <codec>] [-d <precision>] [-f <fpb>] [-o <offset>] [-p <parts>] [-s <save_interval>] [-x <box_size>] -n <outfile>\n\tto generate a trajectory or\n",*argv); + printf("%s -r -i <infile> [-c <codec>] [-d <precision>] [-f <fpb>] [-s <save_interval>] -n <outfile> \n\tto rewrite (compress) a trajectory or\n",*argv); + printf("%s -t <infile>\n\tto translate the tng file to a lammpstrj file or\n",*argv); + printf("%s -v\nto print the version of the used hrtc lib."); + printf("\n"); + printf("<blocks> : number of frame sets (blocks)\n"); + printf("<box_size> : length of the reactor box\n"); + printf("<codec> = NONE | TNG | HRTC\n"); + printf("<fpb> : number of frames per block/frame set\n"); + printf("<infile> : name of the input file\n"); + printf("<offset> : number of frames to simulate BEFORE storagestarts.\n"); + printf("<outfile> : name of the output file\n"); + printf("<parts> : number of particles\n"); + printf("<precision> : precision value for compression (default: 0.001)\n"); + printf("<save_interval>: determines, which frames of the simulation shall be saved.\n"); + printf("\n"); +} + +void print_version(){ + hrtc_version(); +} + +int main(int argc, char *argv[]) { + setlinebuf(stdout); + + int cmd_arg; + + int generate_flag=0; + int rewrite_flag=0; + int translate_flag=0; + int number_of_blocks=10; + int number_of_particles=32; + int frames_per_block=100; + int box_size=10; + int codec=TNG_UNCOMPRESSED; + int save=1; + int steps_save=100; + int initial_offset=0; + double precision=0.001; + char *in_filename=NULL; + char *out_filename=NULL; + + while ((cmd_arg=getopt(argc,argv,"b:c:d:f:ghi:n:o:p:rs:t:vx:")) != -1){ + switch (cmd_arg){ + case 'b': + number_of_blocks=atoi(optarg); + break; + case 'c': + if (strcmp(optarg,"HRTC")==0){ + codec=TNG_HRTC_COMPRESSION; + } + if (strcmp(optarg,"NONE")==0){ + codec=TNG_UNCOMPRESSED; + } + if (strcmp(optarg,"TNG")==0){ + codec=TNG_TNG_COMPRESSION; + } + if (strcmp(optarg,"NO_SAVE")==0){ + save=0; + } + break; + case 'd': + precision=atof(optarg); + break; + case 'f': + frames_per_block=atoi(optarg); + break; + case 'g': + generate_flag=1; + break; + case 'h': + show_help(argv); + break; + case 'i': + in_filename=optarg; + break; + case 'n': + out_filename=optarg; + break; + case 'o': + initial_offset=atoi(optarg); + break; + case 'p': + number_of_particles=atoi(optarg); + break; + case 'r': + rewrite_flag=1; + break; + case 's': + steps_save=atoi(optarg); + break; + case 't': + translate_flag=1; + in_filename=optarg; + break; + case 'v': + print_version(); + return 0; + break; + case 'x': + box_size=atoi(optarg); + break; + case '?': + fprintf(stderr,"Option -%c requires an argument!\n",optopt); + break; + } + + } + + if (generate_flag + rewrite_flag + translate_flag > 1){ + fprintf(stderr,"-g, -r, and -t are exclusive flags!\n"); + return __LINE__; + } + if (! (generate_flag || rewrite_flag || translate_flag)){ + fprintf(stderr,"You need to specify either -g, -r, or -t!\n"); + return __LINE__; + } + if (generate_flag || rewrite_flag){ + if (out_filename==NULL){ + fprintf(stderr,"No output filename given!\n"); + return __LINE__; + } + } + if (rewrite_flag || translate_flag){ + if (in_filename==NULL){ + fprintf(stderr,"No input filename given!\n"); + return __LINE__; + } + } + + if (generate_flag) return generate ( out_filename, frames_per_block, steps_save, codec, precision, number_of_blocks, number_of_particles, box_size, initial_offset, save); + if (rewrite_flag) return rewrite_file(out_filename, frames_per_block, steps_save, codec, precision, in_filename); + if (translate_flag) return translate_file(in_filename); + + return __LINE__; +} +/******************************************************************************/ + + +void compute(int number_of_particles, int dimensions, double positions[], double vel[], double mass, double forces[], double *pot, double *kin) +/******************************************************************************/ +/* + Purpose: + + COMPUTE computes the forces and energies. + + Discussion: + + The computation of forces and energies is fully parallel. + + The potential function V(X) is a harmonic well which smoothly + saturates to a maximum value at PI/2: + + v(x) = ( sin ( min ( x, PI2 ) ) )**2 + + The derivative of the potential is: + + dv(x) = 2.0 * sin ( min ( x, PI2 ) ) * cos ( min ( x, PI2 ) ) + = sin ( 2.0 * min ( x, PI2 ) ) + + Licensing: + + This code is distributed under the GNU LGPL license. + + Modified: + + 21 November 2007 + + Author: + + Original FORTRAN77 version by Bill Magro. + C version by John Burkardt. + + Parameters: + + Input, int NP, the number of particles. + + Input, int ND, the number of spatial dimensions. + + Input, double POS[ND*NP], the position of each particle. + + Input, double VEL[ND*NP], the velocity of each particle. + + Input, double MASS, the mass of each particle. + + Output, double F[ND*NP], the forces. + + Output, double *POT, the total potential energy. + + Output, double *KIN, the total kinetic energy. + */ +{ + double distance; + double d2; + int dimension; + int particleB; + int particleA; + double ke = 0.0; + double pe = 0.0; + double half_Pi = 3.141592653589793 / 2.0; + double rij[dimensions]; + +# pragma omp parallel \ + shared ( forces, dimensions, number_of_particles, positions, vel ) \ + private ( dimension, particleB, particleA, rij, distance, d2 ) + +# pragma omp for reduction ( + : pe, ke ) + for (particleA = 0; particleA < number_of_particles; particleA++) { + /* + Compute the potential energy and forces. + */ + for (dimension = 0; dimension < dimensions; dimension++) { + forces[dimension + particleA * dimensions] = 0.0; + } + + for (particleB = 0; particleB < number_of_particles; particleB++) { + if (particleA != particleB) { + distance = dist(dimensions, positions + particleA * dimensions, positions + particleB * dimensions, rij); + if (distance < half_Pi) { + d2 = distance; + } else { + d2 = half_Pi; + } + + pe = pe + 0.5 * pow(sin(d2), 2); + /* + Attribute half of the potential energy to particle J. + */ + for (dimension = 0; dimension < dimensions; dimension++) { + forces[dimension + particleA * dimensions] = forces[dimension + particleA * dimensions] - rij[dimension] * sin(2.0 * d2) / distance; + } + } + } + /* + Compute the kinetic energy. + */ + for (dimension = 0; dimension < dimensions; dimension++) { + ke = ke + vel[dimension + particleA * dimensions] * vel[dimension + particleA * dimensions]; + } + } + + ke = ke * 0.5 * mass; + + *pot = pe; + *kin = ke; + + return; +} +/******************************************************************************/ + +double dist(int dimensions, double r1[], double r2[], double dr[]) + +/******************************************************************************/ +/* + Purpose: + + DIST computes the displacement (and its norm) between two particles. + + Licensing: + + This code is distributed under the GNU LGPL license. + + Modified: + + 21 November 2007 + + Author: + + Original FORTRAN77 version by Bill Magro. + C version by John Burkardt. + + Parameters: + + Input, int ND, the number of spatial dimensions. + + Input, double R1[ND], R2[ND], the positions of the particles. + + Output, double DR[ND], the displacement vector. + + Output, double D, the Euclidean norm of the displacement. + */ +{ + double d; + int i; + + d = 0.0; + for (i = 0; i < dimensions; i++) { + dr[i] = r1[i] - r2[i]; + d = d + dr[i] * dr[i]; + } + d = sqrt(d); + + return d; +} +/******************************************************************************/ + +void initialize(int particle_count, int num_dims, double box[], double pos[], double vel[], double acc[]) { + printf(".\n Initializing particle positions"); + int curernt_dim; + int particle; + int index; + int seed = 0; + for (particle = 0; particle < particle_count; particle++) { + for (curernt_dim = 0; curernt_dim < num_dims; curernt_dim++) { + index = particle * num_dims + curernt_dim; + pos[index] = random_value(box[curernt_dim]); + vel[index] = 0.0; + acc[index] = 0.0; + } + } + + return; +} +/******************************************************************************/ + +void timestamp(void) + +/******************************************************************************/ +/* + Purpose: + + TIMESTAMP prints the current YMDHMS date as a time stamp. + + Example: + + 31 May 2001 09:45:54 AM + + Licensing: + + This code is distributed under the GNU LGPL license. + + Modified: + + 24 September 2003 + + Author: + + John Burkardt + + Parameters: + + None + */ +{ +# define TIME_SIZE 40 + + static char time_buffer[TIME_SIZE]; + const struct tm *tm; + time_t now; + + now = time(NULL); + tm = localtime(&now); + + strftime(time_buffer, TIME_SIZE, "%d %B %Y %I:%M:%S %p", tm); + + printf("%s\n", time_buffer); + + return; +# undef TIME_SIZE +} +/******************************************************************************/ + +void update(int number_of_particles, int dimensions, double *box, double pos[], double vel[], double foces[], double acc[], double mass, double dt) + +/******************************************************************************/ +/* + Purpose: + + UPDATE updates positions, velocities and accelerations. + + Discussion: + + The time integration is fully parallel. + + A velocity Verlet algorithm is used for the updating. + + x(t+dt) = x(t) + v(t) * dt + 0.5 * a(t) * dt * dt + v(t+dt) = v(t) + 0.5 * ( a(t) + a(t+dt) ) * dt + a(t+dt) = f(t) / m + + Licensing: + + This code is distributed under the GNU LGPL license. + + Modified: + + 17 April 2009 + + Author: + + Original FORTRAN77 version by Bill Magro. + C version by John Burkardt. + + Parameters: + + Input, int NP, the number of particles. + + Input, int ND, the number of spatial dimensions. + + Input/output, double POS[ND*NP], the position of each particle. + + Input/output, double VEL[ND*NP], the velocity of each particle. + + Input, double F[ND*NP], the force on each particle. + + Input/output, double ACC[ND*NP], the acceleration of each particle. + + Input, double MASS, the mass of each particle. + + Input, double DT, the time step. + */ +{ + int dimension; + int particle_num; + double rmass; + int index; + + rmass = 1.0 / mass; + +# pragma omp parallel \ + shared ( acc, dt, foces, dimensions, number_of_particles, pos, rmass, vel, box ) \ + private ( dimension, particle_num, index ) + +# pragma omp for + for (particle_num = 0; particle_num < number_of_particles; particle_num++) { + for (dimension = 0; dimension < dimensions; dimension++) { + index = particle_num * dimensions + dimension; + + pos[index] = pos[index] + vel[index] * dt + 0.5 * acc[index] * dt * dt; + if (pos[index] > box[dimension]) { + pos[index] = 2 * box[dimension] - pos[index]; + vel[index] = -vel[index]; + } + if (pos[index] < 0) { + pos[index] = -pos[index]; + vel[index] = -vel[index]; + } + vel[index] = vel[index] + 0.5 * dt * (foces[index] * rmass + acc[index]); + acc[index] = foces[index] * rmass; + } + } + + return; +} + +#endif diff --git a/src/tests/tng_io_testing.c b/src/tests/tng_io_testing.c index 28f8f47..ee0bb94 100644 --- a/src/tests/tng_io_testing.c +++ b/src/tests/tng_io_testing.c @@ -709,6 +709,17 @@ static tng_function_status tng_test_write_and_read_traj(tng_trajectory_t *traj, free(data); tng_trajectory_destroy(traj); + + /***********************************************************/ + /***********************************************************/ + /***********************************************************/ + /***********************************************************/ + /***********************************************************/ + /***********************************************************/ + /***********************************************************/ + /***********************************************************/ + + tng_trajectory_init(traj); tng_input_file_set(*traj, TNG_EXAMPLE_FILES_DIR "tng_test.tng"); |