is a Python-enhanced molecular graphics tool. It excels at 3D visualization of proteins, small molecules, density, surfaces, and trajectories. It also includes molecular editing, ray tracing, and movies. Open Source version.
| CifBondDict.h (pymol-open-source-2.2.0) | : | CifBondDict.h (pymol-open-source-2.3.0) |
|---|
| | |
| skipping to change at line 28 | | skipping to change at line 28 |
|---|
| #include "os_std.h" | | #include "os_std.h" |
| #include "PyMOLGlobals.h" | | #include "PyMOLGlobals.h" |
| | |
| #if 1 | | #if 1 |
| // (2) | | // (2) |
| // Optimized implementation, tuned on speed and memory usage. | | // Optimized implementation, tuned on speed and memory usage. |
| // Only supports resn length <= 8 and atom name length <= 4. | | // Only supports resn length <= 8 and atom name length <= 4. |
| // Working with this limitation is currently reasonable in PyMOL, | | // Working with this limitation is currently reasonable in PyMOL, |
| // since cResnLen=5 and cAtomNameLen=4 (see AtomInfo.h). | | // since cResnLen=5 and cAtomNameLen=4 (see AtomInfo.h). |
| | |
|
| #ifdef _PYMOL_NO_CXX11 | | #include <cstdint> |
| #define unordered_map map | | |
| #else | | |
| #include <unordered_map> | | #include <unordered_map> |
|
| #endif | | |
| | |
| #include <stdint.h> | | |
| #include <string.h> | | #include <string.h> |
| | |
| // mapped type of bond_dict_t | | // mapped type of bond_dict_t |
|
| class res_bond_dict_t : std::unordered_map<int64_t, signed char> { | | class res_bond_dict_t : std::unordered_map<std::int_fast64_t, signed char> { |
| static key_type make_key(const char * name1, const char * name2) { | | static key_type make_key(const char * name1, const char * name2) { |
|
| union { char s[4]; int32_t i; } u1, u2; | | union { char s[4]; std::int32_t i; } u1, u2; |
| | |
| strncpy(u1.s, name1, 4); | | strncpy(u1.s, name1, 4); |
| strncpy(u2.s, name2, 4); | | strncpy(u2.s, name2, 4); |
| if (u1.i > u2.i) | | if (u1.i > u2.i) |
| std::swap(u1.i, u2.i); | | std::swap(u1.i, u2.i); |
| | |
| // construct 8-byte key from the two 4-byte names | | // construct 8-byte key from the two 4-byte names |
| return (((key_type)u1.i) << 32) | u2.i; | | return (((key_type)u1.i) << 32) | u2.i; |
| } | | } |
| | |
| | |
| skipping to change at line 65 | | skipping to change at line 60 |
|---|
| | |
| mapped_type get(const char * name1, const char * name2) const { | | mapped_type get(const char * name1, const char * name2) const { |
| auto it = find(make_key(name1, name2)); | | auto it = find(make_key(name1, name2)); |
| if (it == end()) | | if (it == end()) |
| return -1; | | return -1; |
| return it->second; | | return it->second; |
| } | | } |
| }; | | }; |
| | |
| // type for mapping: resn -> ((name1, name2) -> bond order) | | // type for mapping: resn -> ((name1, name2) -> bond order) |
|
| class bond_dict_t : public std::map<int64_t, res_bond_dict_t> { | | class bond_dict_t : public std::map<std::int_fast64_t, res_bond_dict_t> { |
| static key_type make_key(const char * s_) { | | static key_type make_key(const char * s_) { |
| union { key_type i; char s[sizeof(key_type)]; }; | | union { key_type i; char s[sizeof(key_type)]; }; |
| strncpy(s, s_, sizeof(s)); | | strncpy(s, s_, sizeof(s)); |
| return i; | | return i; |
| } | | } |
| | |
| std::set<key_type> unknown_resn; | | std::set<key_type> unknown_resn; |
| | |
| public: | | public: |
| void set_unknown(const char * resn) { | | void set_unknown(const char * resn) { |
| | | |
| End of changes. 5 change blocks. |
|---|
| 9 lines changed or deleted | | 4 lines changed or added |
|---|
"Fossies" - the Fresh Open Source Software Archive 