int shm_open(const char *name, int oflag, mode_t mode)
{
int fd, old_errno;
char *shm_name = get_shm_name(name);
/* Stripped multiple '/' from start; may have set errno properly */
if (shm_name == NULL)
return -1;
/* The FD_CLOEXEC file descriptor flag associated with the new
* file descriptor is set. */
#ifdef O_CLOEXEC
/* Just open it with CLOEXEC set, for brevity */
fd = open(shm_name, oflag | O_CLOEXEC, mode);
#else
fd = open(shm_name, oflag, mode);
if (fd >= 0) {
int fdflags = fcntl(fd, F_GETFD, 0);
if (fdflags >= 0)
fdflags = fcntl(fd, F_SETFD, fdflags | FD_CLOEXEC);
if (fdflags < 0) {
close(fd);
fd = -1;
}
}
#endif
old_errno = errno;
free(shm_name);
errno = old_errno;
return fd;
}
int shm_unlink(const char *name)
{
char *shm_name = get_shm_name(name);
int ret, old_errno;
/* Stripped multiple '/' from start; may have set errno properly */
if (shm_name == NULL)
return -1;
ret = unlink(shm_name);
old_errno = errno;
free(shm_name);
errno = old_errno;
return ret;
}
void Grid::read_torque(const char *filename) {
#else
void Grid::read_std(const char *filename) {
#endif
int n;
int read;
this->torquegrid = IS_TORQUEGRID;
FILE *f = fopen(filename, "rb");
if (f == NULL)
error(filename);
bool torquegrid0;
read = fread(&torquegrid0, sizeof(bool), 1, f);
if (IS_TORQUEGRID && (!torquegrid0)) {
fprintf(stderr,
"Reading error in grid file %s, grid was computed as a normal grid, but it was specified as a torque grid\n",
filename);
exit(1);
}
if ((!IS_TORQUEGRID) && torquegrid0) {
fprintf(stderr,
"Reading error in grid file %s, grid was computed as a torque grid, but it was specified as a normal grid\n",
filename);
exit(1);
}
read = fread(&architecture, sizeof(short), 1, f);
if (architecture != ARCHITECTURE) {
fprintf(stderr,
"Reading error in grid file %s, grid was computed on %d bit, but we are on %d bit\n",
filename, architecture, ARCHITECTURE);
exit(1);
}
if (!read)
error(filename);
read = fread(&gridspacing, sizeof(double), 1, f);
if (!read)
error(filename);
read = fread(&gridextension, sizeof(int), 1, f);
if (!read)
error(filename);
read = fread(&plateaudis, sizeof(double), 1, f);
if (!read)
error(filename);
read = fread(&neighbourdis, sizeof(double), 1, f);
if (!read)
error(filename);
bool alphabet0[MAXATOMTYPES];
read = fread(&alphabet0, sizeof(alphabet0), 1, f);
if (!read)
error(filename);
init(gridspacing, gridextension, plateaudis, neighbourdis, alphabet0);
float arr1[3];
read = fread(arr1, 3 * sizeof(float), 1, f);
if (!read)
error(filename);
ori[0] = arr1[0];
ori[1] = arr1[1];
ori[2] = arr1[2];
int arr2[6];
read = fread(arr2, 6 * sizeof(int), 1, f);
if (!read)
error(filename);
gridx = arr2[0];
gridy = arr2[1];
gridz = arr2[2];
gridx2 = arr2[3];
gridy2 = arr2[4];
gridz2 = arr2[5];
read = fread(&natoms, sizeof(int), 1, f);
if (!read)
error(filename);
read = fread(&pivot, sizeof(Coor), 1, f);
if (!read)
error(filename);
read = fread(&nr_energrads, sizeof(nr_energrads), 1, f);
if (!read)
error(filename);
read = fread(&shm_energrads, sizeof(shm_energrads), 1, f);
if (!read)
error(filename);
if (nr_energrads) {
if (shm_energrads == -1) {
energradsX = new EnerGradX[nr_energrads];
read = fread(energradsX, nr_energrads * sizeof(EnerGradX), 1, f);
if (!read)
error(filename);
} else {
char shm_name[100];
get_shm_name(shm_energrads, shm_name);
int fshm1 = shm_open(shm_name, O_RDONLY, S_IREAD);
if (fshm1 == -1) {
fprintf(stderr,
"Reading error in grid file %s: shared memory segment %d for potential list does not exist\n",
filename, shm_energrads);
exit(1);
}
int success = ftruncate(fshm1, nr_energrads * sizeof(EnerGradX));
if (success == -1) {
fprintf(stderr, "Error ftruncate\n");
exit(1);
}
energradsX = (EnerGradX *) mmap(0, nr_energrads * sizeof(EnerGradX),
PROT_READ, MAP_SHARED | MAP_NORESERVE, fshm1, 0);
if (energradsX == NULL) {
fprintf(stderr,
"Reading error in grid file %s: Could not load shared memory segment %d\n",
filename, shm_energrads);
exit(1);
}
}
}
read = fread(&nr_neighbours, sizeof(nr_neighbours), 1, f);
if (!read)
error(filename);
read = fread(&shm_neighbours, sizeof(shm_neighbours), 1, f);
if (!read)
error(filename);
if (shm_neighbours == -1) {
neighbours = new Neighbour[nr_neighbours];
read = fread(neighbours, nr_neighbours * sizeof(Neighbour), 1, f);
if (!read)
error(filename);
} else {
char shm_name[100];
get_shm_name(shm_neighbours, shm_name);
int fshm2 = shm_open(shm_name, O_RDONLY, S_IREAD);
if (fshm2 == -1) {
fprintf(stderr,
"Reading error in grid file %s: shared memory segment %d for neighbour list does not exist\n",
filename, shm_neighbours);
exit(1);
}
int success = ftruncate(fshm2, nr_neighbours * sizeof(Neighbour));
if (success == -1) {
fprintf(stderr, "Error ftruncate\n");
exit(1);
}
neighbours = (Neighbour *) mmap(0, nr_neighbours * sizeof(Neighbour),
PROT_READ, MAP_SHARED | MAP_NORESERVE, fshm2, 0);
if (neighbours == NULL) {
fprintf(stderr,
"Reading error in grid file %s: Could not load shared memory segment %d\n",
filename, shm_neighbours);
exit(1);
}
}
long innergridsize, biggridsize;
read = fread(&innergridsize, sizeof(innergridsize), 1, f);
if (!read)
error(filename);
innergrid = new Voxel[innergridsize];
read = fread(innergrid, innergridsize * sizeof(Voxel), 1, f);
if (!read)
error(filename);
read = fread(&biggridsize, sizeof(biggridsize), 1, f);
if (!read)
error(filename);
if (biggridsize) {
biggrid = new Potential[biggridsize];
read = fread(biggrid, biggridsize * sizeof(Potential), 1, f);
}
if (!read)
error(filename);
fclose(f);
for (n = 0; n < innergridsize; n++) {
if (innergrid[n].potential[MAXATOMTYPES]) {
for (int i = 0; i <= MAXATOMTYPES; i++) {
if (i < MAXATOMTYPES && alphabet[i] == 0)
continue;
int dif = innergrid[n].potential[i] - 1;
if (dif < 0 || dif >= nr_energrads) {
fprintf(stderr,
"Reading error in %s, innergrid voxel %d atom type %d: %d >= %d\n",
filename, n + 1, i + 1, dif, nr_energrads);
exit(1);
}
}
int nl = innergrid[n].neighbourlist;
int nr = innergrid[n].nr_neighbours;
bool empty1 = (nl == 0);
bool empty2 = (nr == 0);
if (empty1 != empty2 || (nl + nr - 1 > nr_neighbours)) {
fprintf(stderr,
"Reading error in %s, innergrid voxel %d neighbourlist: %d + %d >= %d\n",
filename, n + 1, nl - 1, nr, nr_neighbours);
exit(1);
}
}
}
for (n = 0; n < biggridsize; n++) {
if (biggrid[n][MAXATOMTYPES]) {
for (int i = 0; i <= MAXATOMTYPES; i++) {
if (i < MAXATOMTYPES && alphabet[i] == 0)
continue;
int dif = biggrid[n][i] - 1;
if (dif < 0 || dif >= nr_energrads) {
fprintf(stderr,
"Reading error in %s, biggrid voxel %d atom type %d: %d >= %d\n",
filename, n + 1, i + 1, dif, nr_energrads);
exit(1);
}
}
}
}
init(gridspacing, gridextension, plateaudis, neighbourdis, alphabet0);
}
void Grid::write_torque(const char *filename) {
#else
void Grid::write_std(const char *filename) {
#endif
long n;
long innergridsize = gridx * gridy * gridz;
long biggridsize = gridx2 * gridy2 * gridz2;
if (!nr_energrads)
biggridsize = 0;
FILE *f = fopen(filename, "wb");
if (f == NULL) {
fprintf(stderr,
"Grid::write error for %s: Cannot open file for writing\n",
filename);
exit(1);
}
EnerGradX *shmptr1 = NULL;
Neighbour *shmptr2 = NULL;
if (nr_energrads && shm_energrads != -1) {
char shm_name[100];
get_shm_name(shm_energrads, shm_name);
int fshm1 = shm_open(shm_name, (O_CREAT | O_RDWR),
(S_IREAD | S_IWRITE));
if (fshm1 == -1) {
fprintf(stderr,
"Grid::write error for %s: Cannot open shared memory for writing\n",
filename);
exit(1);
}
int success = ftruncate(fshm1, nr_energrads * sizeof(EnerGradX));
if (success == -1) {
fprintf(stderr, "Error ftruncate\n");
exit(1);
}
shmptr1 = (EnerGradX *) mmap(0, nr_energrads * sizeof(EnerGradX),
(PROT_READ | PROT_WRITE), MAP_SHARED, fshm1, 0);
if (shmptr1 == MAP_FAILED ) {
fprintf(stderr,
"Grid::write error for %s: Cannot map shared memory for writing\n",
filename);
exit(1);
}
memset(shmptr1, 0, nr_energrads * sizeof(EnerGradX));
close(fshm1);
}
if (shm_neighbours != -1) {
char shm_name[100];
get_shm_name(shm_neighbours, shm_name);
int fshm2 = shm_open(shm_name, (O_CREAT | O_RDWR),
(S_IREAD | S_IWRITE));
if (fshm2 == -1) {
fprintf(stderr,
"Grid::write error for %s: Cannot open shared memory for writing\n",
filename);
exit(1);
}
int success = ftruncate(fshm2, nr_neighbours * sizeof(Neighbour));
if (success == -1) {
fprintf(stderr, "Error ftruncate\n");
exit(1);
}
shmptr2 = (Neighbour *) mmap(0, nr_neighbours * sizeof(Neighbour),
(PROT_READ | PROT_WRITE), MAP_SHARED, fshm2, 0);
if (shmptr2 == MAP_FAILED ) {
fprintf(stderr,
"Grid::write error for %s: Cannot map shared memory for writing\n",
filename);
exit(1);
}
memset(shmptr2, 0, nr_neighbours * sizeof(Neighbour));
close(fshm2);
}
fwrite(&torquegrid, sizeof(bool), 1, f);
fwrite(&architecture, sizeof(unsigned short), 1, f);
fwrite(&gridspacing, sizeof(double), 1, f);
fwrite(&gridextension, sizeof(int), 1, f);
fwrite(&plateaudis, sizeof(double), 1, f);
fwrite(&neighbourdis, sizeof(double), 1, f);
fwrite(&alphabet, sizeof(alphabet), 1, f);
float arr1[] = { (float) ori[0], (float) ori[1], (float) ori[2] };
fwrite(arr1, 3 * sizeof(float), 1, f);
int arr2[] = { gridx, gridy, gridz, gridx2, gridy2, gridz2 };
fwrite(arr2, 6 * sizeof(int), 1, f);
fwrite(&natoms, sizeof(int), 1, f);
fwrite(&pivot, sizeof(Coor), 1, f);
if (nr_energrads) {
energradsX = (EnerGradX *) realloc(energradsX,
nr_energrads * sizeof(EnerGradX));
EnerGradX *energrads_reordered = new EnerGradX[nr_energrads];
memset(energrads_reordered, 0, nr_energrads * sizeof(EnerGradX));
if (energrads_reordered) { //only re-order the energrads if we got the memory for it
int nr_energrads2 = 0;
for (n = 0; n < innergridsize; n++) {
if (innergrid[n].potential[MAXATOMTYPES]) {
for (int i = 0; i <= MAXATOMTYPES; i++) {
if (i < MAXATOMTYPES && alphabet[i] == 0)
continue;
unsigned int &oldpos = innergrid[n].potential[i];
unsigned int newpos = nr_energrads2 + 1;
memcpy(&energrads_reordered[newpos - 1],
&energradsX[oldpos - 1], sizeof(EnerGradX));
oldpos = newpos;
nr_energrads2++;
}
}
}
for (n = 0; n < biggridsize; n++) {
if (biggrid[n][MAXATOMTYPES]) {
for (int i = 0; i <= MAXATOMTYPES; i++) {
if (i < MAXATOMTYPES && alphabet[i] == 0)
continue;
unsigned int &oldpos = biggrid[n][i];
unsigned int newpos = nr_energrads2 + 1;
memcpy(&energrads_reordered[newpos - 1],
&energradsX[oldpos - 1], sizeof(EnerGradX));
oldpos = newpos;
nr_energrads2++;
}
}
}
if (nr_energrads != nr_energrads2) {
fprintf(stderr, "ERR nr_energrads %d %d\n", nr_energrads,
nr_energrads2);
}
free(energradsX);
energradsX = energrads_reordered;
}
}
fwrite(&nr_energrads, sizeof(nr_energrads), 1, f);
fwrite(&shm_energrads, sizeof(shm_energrads), 1, f);
if (nr_energrads) {
if (shm_energrads == -1)
fwrite(energradsX, nr_energrads * sizeof(EnerGradX), 1, f);
else
memcpy(shmptr1, energradsX, nr_energrads * sizeof(EnerGradX));
}
if (nr_neighbours) {
Neighbour *neighbours_reordered = new Neighbour[nr_neighbours];
memset(neighbours_reordered, 0, nr_neighbours * sizeof(Neighbour));
if (neighbours_reordered) { //only re-order the neighbours if we got the memory for it
int nr_neighbours2 = 0;
for (n = 0; n < innergridsize; n++) {
Voxel &v = innergrid[n];
if (v.nr_neighbours) {
memcpy(&neighbours_reordered[nr_neighbours2],
&neighbours[v.neighbourlist - 1],
v.nr_neighbours * sizeof(Neighbour));
v.neighbourlist = nr_neighbours2 + 1;
nr_neighbours2 += v.nr_neighbours;
}
}
if (nr_neighbours2 != nr_neighbours) {
fprintf(stderr, "ERR nr_neighbours %d %d\n", nr_neighbours,
nr_neighbours2);
}
delete[] neighbours;
neighbours = neighbours_reordered;
}
}
fwrite(&nr_neighbours, sizeof(nr_neighbours), 1, f);
fwrite(&shm_neighbours, sizeof(shm_neighbours), 1, f);
if (shm_neighbours == -1)
fwrite(neighbours, nr_neighbours * sizeof(Neighbour), 1, f);
else
memcpy(shmptr2, neighbours, nr_neighbours * sizeof(Neighbour));
fwrite(&innergridsize, sizeof(innergridsize), 1, f);
fwrite(innergrid, innergridsize * sizeof(Voxel), 1, f);
fwrite(&biggridsize, sizeof(biggridsize), 1, f);
if (biggridsize) {
fwrite(biggrid, biggridsize * sizeof(Potential), 1, f);
}
fclose(f);
}