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zhi-wangzhi-wang
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sync with tinker8 b92eacc8
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16 files changed

+62
-17
lines changed

16 files changed

+62
-17
lines changed

‎doc/manual/m/install/tinker.rst‎

Lines changed: 1 addition & 1 deletion
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@@ -20,7 +20,7 @@ For versions prior to this commit, please refer to the following.
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Alternatively, remove the directory *tinker9/tinker* and clone
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`Tinker from GitHub <https://github.com/tinkertools/tinker>`_
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to replace the deleted directory,
23-
then checkout the required version **556b58bf**.
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then checkout the required version **b92eacc8**.
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.. code-block:: bash
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‎ext/interface/CMakeLists.txt‎

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@@ -42,6 +42,7 @@ add_library (tinkerObjF OBJECT
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../source/energi.f
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../source/ewald.f
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../source/expol.f
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../source/extfld.f
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../source/faces.f
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../source/fft.f
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../source/fields.f
@@ -340,6 +341,7 @@ add_library (tinkerObjF OBJECT
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../source/eurey2.f
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../source/eurey3.f
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../source/evcorr.f
344+
../source/exfield.f
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../source/extra.f
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../source/extra1.f
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../source/extra2.f

‎ext/interface/cpp/tinker/detail/extfld.hh‎

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@@ -0,0 +1,16 @@
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#pragma once
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3+
#include "macro.hh"
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5+
namespace tinker { namespace extfld {
6+
extern double (&exfld)[3];
7+
extern int& use_exfld;
8+
9+
#ifdef TINKER_FORTRAN_MODULE_CPP
10+
extern "C" double TINKER_MOD(extfld, exfld)[3];
11+
extern "C" int TINKER_MOD(extfld, use_exfld);
12+
13+
double (&exfld)[3] = TINKER_MOD(extfld, exfld);
14+
int& use_exfld = TINKER_MOD(extfld, use_exfld);
15+
#endif
16+
} }

‎ext/interface/cpp/tinker/detail/potent.hh‎

Lines changed: 3 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -18,7 +18,7 @@ extern int& use_strtor;
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extern int& use_angtor;
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extern int& use_tortor;
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extern int& use_vdw;
21-
extern int& use_repuls;
21+
extern int& use_repel;
2222
extern int& use_disp;
2323
extern int& use_charge;
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extern int& use_chgdpl;
@@ -52,7 +52,7 @@ extern "C" int TINKER_MOD(potent, use_strtor);
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extern "C" int TINKER_MOD(potent, use_angtor);
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extern "C" int TINKER_MOD(potent, use_tortor);
5454
extern "C" int TINKER_MOD(potent, use_vdw);
55-
extern "C" int TINKER_MOD(potent, use_repuls);
55+
extern "C" int TINKER_MOD(potent, use_repel);
5656
extern "C" int TINKER_MOD(potent, use_disp);
5757
extern "C" int TINKER_MOD(potent, use_charge);
5858
extern "C" int TINKER_MOD(potent, use_chgdpl);
@@ -85,7 +85,7 @@ int& use_strtor = TINKER_MOD(potent, use_strtor);
8585
int& use_angtor = TINKER_MOD(potent, use_angtor);
8686
int& use_tortor = TINKER_MOD(potent, use_tortor);
8787
int& use_vdw = TINKER_MOD(potent, use_vdw);
88-
int& use_repuls = TINKER_MOD(potent, use_repuls);
88+
int& use_repel = TINKER_MOD(potent, use_repel);
8989
int& use_disp = TINKER_MOD(potent, use_disp);
9090
int& use_charge = TINKER_MOD(potent, use_charge);
9191
int& use_chgdpl = TINKER_MOD(potent, use_chgdpl);

‎ext/interface/cpp/tinker/detail/repel.hh‎

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Original file line numberDiff line numberDiff line change
@@ -5,6 +5,7 @@
55
namespace tinker { namespace repel {
66
extern int& nrep;
77
extern int*& irep;
8+
extern int*& replist;
89
extern double*& sizpr;
910
extern double*& dmppr;
1011
extern double*& elepr;
@@ -14,6 +15,7 @@ extern double*& rrepole;
1415
#ifdef TINKER_FORTRAN_MODULE_CPP
1516
extern "C" int TINKER_MOD(repel, nrep);
1617
extern "C" int* TINKER_MOD(repel, irep);
18+
extern "C" int* TINKER_MOD(repel, replist);
1719
extern "C" double* TINKER_MOD(repel, sizpr);
1820
extern "C" double* TINKER_MOD(repel, dmppr);
1921
extern "C" double* TINKER_MOD(repel, elepr);
@@ -22,6 +24,7 @@ extern "C" double* TINKER_MOD(repel, rrepole);
2224

2325
int& nrep = TINKER_MOD(repel, nrep);
2426
int*& irep = TINKER_MOD(repel, irep);
27+
int*& replist = TINKER_MOD(repel, replist);
2528
double*& sizpr = TINKER_MOD(repel, sizpr);
2629
double*& dmppr = TINKER_MOD(repel, dmppr);
2730
double*& elepr = TINKER_MOD(repel, elepr);

‎ext/interface/cpp/tinker/detail/units.hh‎

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@@ -18,6 +18,7 @@ const double hartree = 627.5094736e0;
1818
const double evolt = 27.21138602e0;
1919
const double efreq = 2.194746314e+5;
2020
const double coulomb = 332.063713e0;
21+
const double elefield = 1439.96455e0;
2122
const double debye = 4.80321e0;
2223
const double prescon = 6.85684112e+4;
2324
} }

‎ext/interface/cpp/tinker/detail/vdw.hh‎

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Original file line numberDiff line numberDiff line change
@@ -6,6 +6,7 @@ namespace tinker { namespace vdw {
66
extern int& nvdw;
77
extern int*& ivdw;
88
extern int*& jvdw;
9+
extern int*& mvdw;
910
extern int*& ired;
1011
extern double*& kred;
1112
extern double*& xred;
@@ -22,6 +23,7 @@ extern double*& epshbnd;
2223
extern "C" int TINKER_MOD(vdw, nvdw);
2324
extern "C" int* TINKER_MOD(vdw, ivdw);
2425
extern "C" int* TINKER_MOD(vdw, jvdw);
26+
extern "C" int* TINKER_MOD(vdw, mvdw);
2527
extern "C" int* TINKER_MOD(vdw, ired);
2628
extern "C" double* TINKER_MOD(vdw, kred);
2729
extern "C" double* TINKER_MOD(vdw, xred);
@@ -37,6 +39,7 @@ extern "C" double* TINKER_MOD(vdw, epshbnd);
3739
int& nvdw = TINKER_MOD(vdw, nvdw);
3840
int*& ivdw = TINKER_MOD(vdw, ivdw);
3941
int*& jvdw = TINKER_MOD(vdw, jvdw);
42+
int*& mvdw = TINKER_MOD(vdw, mvdw);
4043
int*& ired = TINKER_MOD(vdw, ired);
4144
double*& kred = TINKER_MOD(vdw, kred);
4245
double*& xred = TINKER_MOD(vdw, xred);

‎ext/interface/cpp/tinker/modcpp.h‎

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@@ -38,6 +38,7 @@
3838
#include "detail/energi.hh"
3939
#include "detail/ewald.hh"
4040
#include "detail/expol.hh"
41+
#include "detail/extfld.hh"
4142
#include "detail/faces.hh"
4243
#include "detail/fft.hh"
4344
#include "detail/fields.hh"

‎ext/interface/cpp/tinker/routines.h‎

Lines changed: 24 additions & 6 deletions
Original file line numberDiff line numberDiff line change
@@ -1120,7 +1120,7 @@ double erfinv_(double* x);
11201120
// erxnfld.f
11211121
void erxnfld_();
11221122
#define tinker_f_erxnfld erxnfld_
1123-
void erfik_(int* ii, int* kk, int* i, int* k, double* rpi, double* rpk, double* eik);
1123+
void erfik_(int* i, int* k, double* rpi, double* rpk, double* eik);
11241124
#define tinker_f_erfik erfik_
11251125
void rfindex_(int* n, int* m, int* ind_x, int* ind_y, int* ind_z, int* p_s, int* p_e);
11261126
#define tinker_f_rfindex rfindex_
@@ -1343,6 +1343,20 @@ inline void tinker_f_evcorr1(tinker_fchars mode, double* elrc, double* vlrc) {
13431343
return evcorr1_(mode.string, elrc, vlrc, mode.capacity);
13441344
}
13451345

1346+
// exfield.f
1347+
void exfield_(char* mode, double* exf, tinker_fchar_len_t mode_cap);
1348+
inline void tinker_f_exfield(tinker_fchars mode, double* exf) {
1349+
return exfield_(mode.string, exf, mode.capacity);
1350+
}
1351+
void exfield1_(char* mode, double* exf, tinker_fchar_len_t mode_cap);
1352+
inline void tinker_f_exfield1(tinker_fchars mode, double* exf) {
1353+
return exfield1_(mode.string, exf, mode.capacity);
1354+
}
1355+
void exfield3_(char* mode, double* exf, tinker_fchar_len_t mode_cap);
1356+
inline void tinker_f_exfield3(tinker_fchars mode, double* exf) {
1357+
return exfield3_(mode.string, exf, mode.capacity);
1358+
}
1359+
13461360
// extra.f
13471361
void extra_();
13481362
#define tinker_f_extra extra_
@@ -2334,13 +2348,17 @@ void rotlist_(int* base, int* partner);
23342348
#define tinker_f_rotlist rotlist_
23352349

23362350
// rotpole.f
2337-
void rotpole_(double* inpole, double* outpole);
2338-
#define tinker_f_rotpole rotpole_
2339-
void rotrpole_(double* inpole, double* outpole);
2340-
#define tinker_f_rotrpole rotrpole_
2351+
void rotpole_(char* poltype, tinker_fchar_len_t poltype_cap);
2352+
inline void tinker_f_rotpole(tinker_fchars poltype) {
2353+
return rotpole_(poltype.string, poltype.capacity);
2354+
}
2355+
void rotrpole_(char* poltype, tinker_fchar_len_t poltype_cap);
2356+
inline void tinker_f_rotrpole(tinker_fchars poltype) {
2357+
return rotrpole_(poltype.string, poltype.capacity);
2358+
}
23412359
void rotmat_(int* i, double* a, int* planar);
23422360
#define tinker_f_rotmat rotmat_
2343-
void rotsite_(int* isite, double* a, int* planar, double* inpole, double* outpole);
2361+
void rotsite_(int* ii, double* a, int* planar, double* inpole, double* outpole);
23442362
#define tinker_f_rotsite rotsite_
23452363

23462364
// sdstep.f

‎src/potent.cpp‎

Lines changed: 1 addition & 1 deletion
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@@ -89,7 +89,7 @@ bool use(Potent term)
8989
val = potent::use_disp;
9090
break;
9191
case Potent::REPULS:
92-
val = potent::use_repuls;
92+
val = potent::use_repel;
9393
break;
9494

9595
case Potent::CHGFLX:

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