version 1.23 | version 1.24 |
---|
| |
msg->put(3*sizeof(float), (char*)gap); | msg->put(3*sizeof(float), (char*)gap); |
msg->put(3*sizeof(float), (char*)gapinv); | msg->put(3*sizeof(float), (char*)gapinv); |
msg->put(sizeof(Vector), (char*)&scale); | msg->put(sizeof(Vector), (char*)&scale); |
| msg->put(sizeof(Bool), (char*)&checksize); |
| |
DebugM(2, "Packing grid, size = " << size << "\n" << endi); | DebugM(2, "Packing grid, size = " << size << "\n" << endi); |
| |
| |
msg->get(3*sizeof(float), (char*)gap); | msg->get(3*sizeof(float), (char*)gap); |
msg->get(3*sizeof(float), (char*)gapinv); | msg->get(3*sizeof(float), (char*)gapinv); |
msg->get(sizeof(Vector), (char*)&scale); | msg->get(sizeof(Vector), (char*)&scale); |
| msg->get(sizeof(Bool), (char*)&checksize); |
| |
if (size) { | if (size) { |
DebugM(3, "allocating grid, size = " << size << "\n" << endi); | DebugM(3, "allocating grid, size = " << size << "\n" << endi); |
| |
factor /= 0.0434; // convert V -> kcal/mol*e | factor /= 0.0434; // convert V -> kcal/mol*e |
} | } |
scale = mgridParams->gridforceScale; | scale = mgridParams->gridforceScale; |
| checksize = mgridParams->gridforceCheckSize; |
| |
// Allocate storage for potential and read it | // Allocate storage for potential and read it |
float *grid_nopad = new float[size_nopad]; | float *grid_nopad = new float[size_nopad]; |
| |
// Check for grid overlap | // Check for grid overlap |
if (!fits_lattice(simParams->lattice)) { | if (!fits_lattice(simParams->lattice)) { |
char errmsg[512]; | char errmsg[512]; |
if (simParams->gridforcechecksize) { | if (checksize) { |
sprintf(errmsg, "Warning: Periodic cell basis too small for Gridforce grid %d. Set gridforcechecksize off in configuration file to ignore.\n", mygridnum); | sprintf(errmsg, "Warning: Periodic cell basis too small for Gridforce grid %d. Set gridforcechecksize off in configuration file to ignore.\n", mygridnum); |
NAMD_die(errmsg); | NAMD_die(errmsg); |
} | } |
| |
factor /= 0.0434; // convert V -> kcal/mol*e | factor /= 0.0434; // convert V -> kcal/mol*e |
} | } |
scale = mgridParams->gridforceScale; | scale = mgridParams->gridforceScale; |
| checksize = mgridParams->gridforceCheckSize; |
| |
for (int i = 0; i < 3; i++) { | for (int i = 0; i < 3; i++) { |
k[i] = k_nopad[i]; // subgrids aren't padded | k[i] = k_nopad[i]; // subgrids aren't padded |
| |
msg->put(sizeof(Tensor), (char*)&e); | msg->put(sizeof(Tensor), (char*)&e); |
msg->put(sizeof(Tensor), (char*)&inv); | msg->put(sizeof(Tensor), (char*)&inv); |
msg->put(sizeof(Vector), (char*)&scale); | msg->put(sizeof(Vector), (char*)&scale); |
| msg->put(sizeof(Bool), (char*)&checksize); |
| |
msg->put(129*sizeof(char), (char*)filename); | msg->put(129*sizeof(char), (char*)filename); |
| |
| |
msg->get(sizeof(Tensor), (char*)&e); | msg->get(sizeof(Tensor), (char*)&e); |
msg->get(sizeof(Tensor), (char*)&inv); | msg->get(sizeof(Tensor), (char*)&inv); |
msg->get(sizeof(Vector), (char*)&scale); | msg->get(sizeof(Vector), (char*)&scale); |
| msg->get(sizeof(Bool), (char*)&checksize); |
| |
msg->get(129*sizeof(char), (char*)filename); | msg->get(129*sizeof(char), (char*)filename); |
| |