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NAMD
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#include <stdio.h>#include <stdlib.h>#include <string.h>#include <math.h>#include <algorithm>#include "common.h"#include "ResizeArray.h"#include "InfoStream.h"#include "GromacsTopFile.h"#include "Debug.h"Go to the source code of this file.
Macros | |
| #define | JOULES_PER_CALORIE 4.184 |
| #define | ANGSTROMS_PER_NM 10 |
| #define | LINESIZE 200 |
| #define | UNKNOWN 0 |
| #define | ATOMS 1 |
| #define | MOLECULETYPE 2 |
| #define | MOLECULES 3 |
| #define | SYSTEM 4 |
| #define | BONDS 5 |
| #define | BONDTYPES 6 |
| #define | ANGLES 7 |
| #define | ATOMTYPES 8 |
| #define | ANGLETYPES 9 |
| #define | DIHEDRALS 10 |
| #define | DIHEDRALTYPES 11 |
| #define | DEFAULTS 12 |
| #define | NONBOND 13 |
| #define | PAIRS 14 |
| #define | EXCLUSIONS 15 |
| #define | CODE_REDUNDANT 0 |
| #define | MIN_DEBUG_LEVEL 3 |
Variables | |
| ResizeArray< int > | exclusions_atom_i |
| ResizeArray< int > | exclusions_atom_j |
| int | numExclusion = 0 |
| int | numLJPair = 0 |
| int | numGaussPair = 0 |
| bool | bool_negative_number_warning_flag = false |
| #define ANGLES 7 |
Definition at line 38 of file GromacsTopFile.C.
Referenced by GromacsTopFile::GromacsTopFile().
| #define ANGLETYPES 9 |
Definition at line 40 of file GromacsTopFile.C.
Referenced by GromacsTopFile::GromacsTopFile().
| #define ANGSTROMS_PER_NM 10 |
Definition at line 13 of file GromacsTopFile.C.
Referenced by GromacsTopFile::GromacsTopFile().
| #define ATOMS 1 |
Definition at line 32 of file GromacsTopFile.C.
Referenced by GromacsTopFile::GromacsTopFile().
| #define ATOMTYPES 8 |
Definition at line 39 of file GromacsTopFile.C.
Referenced by GromacsTopFile::GromacsTopFile().
| #define BONDS 5 |
Definition at line 36 of file GromacsTopFile.C.
Referenced by GromacsTopFile::GromacsTopFile().
| #define BONDTYPES 6 |
Definition at line 37 of file GromacsTopFile.C.
Referenced by GromacsTopFile::GromacsTopFile().
| #define CODE_REDUNDANT 0 |
Definition at line 48 of file GromacsTopFile.C.
| #define DEFAULTS 12 |
Definition at line 43 of file GromacsTopFile.C.
Referenced by GromacsTopFile::GromacsTopFile().
| #define DIHEDRALS 10 |
Definition at line 41 of file GromacsTopFile.C.
Referenced by GromacsTopFile::GromacsTopFile().
| #define DIHEDRALTYPES 11 |
Definition at line 42 of file GromacsTopFile.C.
Referenced by GromacsTopFile::GromacsTopFile().
| #define EXCLUSIONS 15 |
Definition at line 46 of file GromacsTopFile.C.
Referenced by GromacsTopFile::GromacsTopFile().
| #define JOULES_PER_CALORIE 4.184 |
Definition at line 12 of file GromacsTopFile.C.
Referenced by GromacsTopFile::GromacsTopFile().
| #define LINESIZE 200 |
Definition at line 28 of file GromacsTopFile.C.
Referenced by GromacsTopFile::GromacsTopFile().
| #define MIN_DEBUG_LEVEL 3 |
Definition at line 51 of file GromacsTopFile.C.
| #define MOLECULES 3 |
Definition at line 34 of file GromacsTopFile.C.
Referenced by GromacsTopFile::GromacsTopFile().
| #define MOLECULETYPE 2 |
Definition at line 33 of file GromacsTopFile.C.
Referenced by GromacsTopFile::GromacsTopFile().
| #define NONBOND 13 |
Definition at line 44 of file GromacsTopFile.C.
Referenced by GromacsTopFile::GromacsTopFile().
| #define PAIRS 14 |
Definition at line 45 of file GromacsTopFile.C.
Referenced by GromacsTopFile::GromacsTopFile().
| #define SYSTEM 4 |
Definition at line 35 of file GromacsTopFile.C.
Referenced by GromacsTopFile::GromacsTopFile().
| #define UNKNOWN 0 |
Definition at line 31 of file GromacsTopFile.C.
Referenced by GromacsTopFile::GromacsTopFile().
| bool bool_negative_number_warning_flag = false |
Definition at line 61 of file GromacsTopFile.C.
Referenced by GromacsTopFile::GromacsTopFile().
| ResizeArray<int> exclusions_atom_i |
Definition at line 56 of file GromacsTopFile.C.
| ResizeArray<int> exclusions_atom_j |
Definition at line 57 of file GromacsTopFile.C.
| int numExclusion = 0 |
Definition at line 58 of file GromacsTopFile.C.
Referenced by GromacsTopFile::getNumExclusions(), and GromacsTopFile::GromacsTopFile().
| int numGaussPair = 0 |
Definition at line 60 of file GromacsTopFile.C.
Referenced by PairTable::addPairGaussType2(), GromacsTopFile::getNumGaussPair(), GromacsTopFile::getNumPair(), PairTable::getPairGaussArrays2(), Molecule::receive_Molecule(), and Molecule::send_Molecule().
| int numLJPair = 0 |
Definition at line 59 of file GromacsTopFile.C.
Referenced by PairTable::addPairLJType2(), GromacsTopFile::getNumLJPair(), GromacsTopFile::getNumPair(), PairTable::getPairLJArrays2(), and Molecule::receive_Molecule().
1.8.5