version 1.1057 | version 1.1058 |
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| |
// Save the multiplicity in another array | // Save the multiplicity in another array |
maxImproperMults[index] = ptr->multiplicity; | maxImproperMults[index] = ptr->multiplicity; |
| |
| |
| //****** BEGIN CHARMM/XPLOR type changes |
| if (paramType == paraXplor) |
| { |
// Assign the multiplicity in the actual structure a bogus value | // Assign the multiplicity in the actual structure a bogus value |
// that we will update in assign_dihedral_index | // that we will update in assign_improper_index |
improper_array[index].multiplicity = -1; | improper_array[index].multiplicity = -1; |
| } |
| else if (paramType == paraCharmm) |
| { |
| // In a CHARMM psf file each improper will be only listed once |
| // even if it has multiple terms. There is no point in comparing |
| // to the psf information |
| improper_array[index].multiplicity = ptr->multiplicity; |
| } |
| //****** END CHARMM/XPLOR type changes |
| |
for (i=0; i<ptr->multiplicity; i++) | for (i=0; i<ptr->multiplicity; i++) |
{ | { |
| |
} else NAMD_die(err_msg); | } else NAMD_die(err_msg); |
} | } |
| |
| if (paramType == paraXplor) { |
// Check to make sure the number of multiples specified in the psf | // Check to make sure the number of multiples specified in the psf |
// file doesn't exceed the number of parameters in the parameter | // file doesn't exceed the number of parameters in the parameter |
// files | // files |
| |
{ | { |
dihedral_array[ptr->index].multiplicity = multiplicity; | dihedral_array[ptr->index].multiplicity = multiplicity; |
} | } |
| } |
| |
dihedral_ptr->dihedral_type = ptr->index; | dihedral_ptr->dihedral_type = ptr->index; |
| |
| |
NAMD_die(err_msg); | NAMD_die(err_msg); |
} | } |
| |
| if (paramType == paraXplor) { |
// Check to make sure the number of multiples specified in the psf | // Check to make sure the number of multiples specified in the psf |
// file doesn't exceed the number of parameters in the parameter | // file doesn't exceed the number of parameters in the parameter |
// files | // files |
| |
{ | { |
improper_array[ptr->index].multiplicity = multiplicity; | improper_array[ptr->index].multiplicity = multiplicity; |
} | } |
| } |
| |
/* Assign the constants */ | /* Assign the constants */ |
improper_ptr->improper_type = ptr->index; | improper_ptr->improper_type = ptr->index; |