15#ifndef _RBTPSFFILESOURCE_H_
16#define _RBTPSFFILESOURCE_H_
18#include "rxdock/BaseMolecularFileSource.h"
19#include "rxdock/CharmmDataSource.h"
20#include "rxdock/ElementFileSource.h"
21#include "rxdock/ParameterFileSource.h"
29 const std::string &fileName,
30 const std::string &strMassesFile = GetDataFileName(
"data",
"masses.rtf"),
31 bool bImplHydrogens =
true);
38 virtual bool isTitleListSupported() {
return true; }
39 virtual bool isAtomListSupported() {
return true; }
40 virtual bool isCoordinatesSupported() {
return false; }
41 virtual bool isBondListSupported() {
return true; }
56 void SetupAtomParams();
58 void SetupPartialIonicGroups();
59 void RemoveNonPolarHydrogens();
61 class isSS_eq :
public std::function<bool(Atom *)> {
65 explicit isSS_eq(
const Atom *aa) : a1(aa) {}
66 bool operator()(
const Atom *a2)
const {
67 return (a1->GetSubunitName() == a2->GetSubunitName()) &&
68 (a1->GetSubunitId() == a2->GetSubunitId()) &&
69 (a1->GetSegmentName() == a2->GetSegmentName());
79 bool m_bImplHydrogens;
Definition BaseMolecularFileSource.h:29
Definition PsfFileSource.h:25