| version 1.1057 | version 1.1058 |
|---|
| |
| // 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; |