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‎doc/manual/m/install/tinker.rst‎

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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,
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then checkout the required version **3dc966e2**.
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then checkout the required version **b897fa01**.
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.. code-block:: bash
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‎ext/interface/CMakeLists.txt‎

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@@ -41,6 +41,7 @@ add_library (tinkerObjF OBJECT
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../source/dsppot.f
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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/faces.f
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../source/fft.f
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../source/fields.f
@@ -69,6 +70,7 @@ add_library (tinkerObjF OBJECT
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../source/kctrn.f
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../source/kdipol.f
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../source/kdsp.f
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../source/kexpl.f
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../source/keys.f
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../source/khbond.f
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../source/kiprop.f
@@ -174,6 +176,7 @@ add_library (tinkerObjF OBJECT
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../source/zcoord.f
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../source/active.f
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../source/alterchg.f
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../source/alterpol.f
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../source/analysis.f
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../source/angles.f
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../source/attach.f
@@ -205,6 +208,7 @@ add_library (tinkerObjF OBJECT
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../source/dcflux.f
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../source/deflate.f
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../source/delete.f
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../source/dexpol.f
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../source/diagq.f
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../source/diffeq.f
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../source/eangang.f
@@ -395,6 +399,7 @@ add_library (tinkerObjF OBJECT
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../source/kdipole.f
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../source/kdisp.f
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../source/kewald.f
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../source/kexpol.f
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../source/kextra.f
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../source/kgeom.f
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../source/kimprop.f
@@ -456,6 +461,7 @@ add_library (tinkerObjF OBJECT
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../source/pressure.f
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../source/prmkey.f
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../source/promo.f
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../source/prtdcd.f
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../source/prtdyn.f
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../source/prterr.f
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../source/prtint.f

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

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#pragma once
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#include "macro.hh"
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namespace tinker { namespace expol {
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extern int& nexpol;
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extern double*& kpep;
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extern double*& prepep;
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extern double*& dmppep;
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extern double*& polscale;
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extern double*& invpolscale;
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extern int*& lpep;
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#ifdef TINKER_FORTRAN_MODULE_CPP
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extern "C" int TINKER_MOD(expol, nexpol);
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extern "C" double* TINKER_MOD(expol, kpep);
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extern "C" double* TINKER_MOD(expol, prepep);
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extern "C" double* TINKER_MOD(expol, dmppep);
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extern "C" double* TINKER_MOD(expol, polscale);
20+
extern "C" double* TINKER_MOD(expol, invpolscale);
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extern "C" int* TINKER_MOD(expol, lpep);
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int& nexpol = TINKER_MOD(expol, nexpol);
24+
double*& kpep = TINKER_MOD(expol, kpep);
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double*& prepep = TINKER_MOD(expol, prepep);
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double*& dmppep = TINKER_MOD(expol, dmppep);
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double*& polscale = TINKER_MOD(expol, polscale);
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double*& invpolscale = TINKER_MOD(expol, invpolscale);
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int*& lpep = TINKER_MOD(expol, lpep);
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#endif
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} }

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

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#pragma once
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#include "macro.hh"
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namespace tinker { namespace kexpl {
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extern double*& pepk;
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extern double*& peppre;
8+
extern double*& pepdmp;
9+
extern int*& pepl;
10+
11+
#ifdef TINKER_FORTRAN_MODULE_CPP
12+
extern "C" double* TINKER_MOD(kexpl, pepk);
13+
extern "C" double* TINKER_MOD(kexpl, peppre);
14+
extern "C" double* TINKER_MOD(kexpl, pepdmp);
15+
extern "C" int* TINKER_MOD(kexpl, pepl);
16+
17+
double*& pepk = TINKER_MOD(kexpl, pepk);
18+
double*& peppre = TINKER_MOD(kexpl, peppre);
19+
double*& pepdmp = TINKER_MOD(kexpl, pepdmp);
20+
int*& pepl = TINKER_MOD(kexpl, pepl);
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#endif
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} }

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

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namespace tinker { namespace output {
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extern int& archive;
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extern int& binary;
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extern int& noversion;
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extern int& overwrite;
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extern int& cyclesave;
@@ -14,6 +15,7 @@ extern char (&coordtype)[9];
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1516
#ifdef TINKER_FORTRAN_MODULE_CPP
1617
extern "C" int TINKER_MOD(output, archive);
18+
extern "C" int TINKER_MOD(output, binary);
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extern "C" int TINKER_MOD(output, noversion);
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extern "C" int TINKER_MOD(output, overwrite);
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extern "C" int TINKER_MOD(output, cyclesave);
@@ -23,6 +25,7 @@ extern "C" int TINKER_MOD(output, uindsave);
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extern "C" char TINKER_MOD(output, coordtype)[9];
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int& archive = TINKER_MOD(output, archive);
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int& binary = TINKER_MOD(output, binary);
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int& noversion = TINKER_MOD(output, noversion);
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int& overwrite = TINKER_MOD(output, overwrite);
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int& cyclesave = TINKER_MOD(output, cyclesave);

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

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@@ -30,6 +30,8 @@ extern int& polprt;
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extern int& dpequal;
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extern int& use_thole;
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extern int& use_dirdamp;
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extern int& use_expol;
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extern char (&scrtyp)[3];
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extern char (&poltyp)[6];
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#ifdef TINKER_FORTRAN_MODULE_CPP
@@ -60,6 +62,8 @@ extern "C" int TINKER_MOD(polpot, polprt);
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extern "C" int TINKER_MOD(polpot, dpequal);
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extern "C" int TINKER_MOD(polpot, use_thole);
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extern "C" int TINKER_MOD(polpot, use_dirdamp);
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extern "C" int TINKER_MOD(polpot, use_expol);
66+
extern "C" char TINKER_MOD(polpot, scrtyp)[3];
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extern "C" char TINKER_MOD(polpot, poltyp)[6];
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int& politer = TINKER_MOD(polpot, politer);
@@ -89,6 +93,8 @@ int& polprt = TINKER_MOD(polpot, polprt);
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int& dpequal = TINKER_MOD(polpot, dpequal);
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int& use_thole = TINKER_MOD(polpot, use_thole);
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int& use_dirdamp = TINKER_MOD(polpot, use_dirdamp);
96+
int& use_expol = TINKER_MOD(polpot, use_expol);
97+
char (&scrtyp)[3] = TINKER_MOD(polpot, scrtyp);
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char (&poltyp)[6] = TINKER_MOD(polpot, poltyp);
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#endif
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} }

‎ext/interface/cpp/tinker/modcpp.h‎

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#include "detail/dsppot.hh"
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#include "detail/energi.hh"
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#include "detail/ewald.hh"
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#include "detail/expol.hh"
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#include "detail/faces.hh"
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#include "detail/fft.hh"
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#include "detail/fields.hh"
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#include "detail/kctrn.hh"
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#include "detail/kdipol.hh"
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#include "detail/kdsp.hh"
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#include "detail/kexpl.hh"
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#include "detail/keys.hh"
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#include "detail/khbond.hh"
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#include "detail/kiprop.hh"

‎ext/interface/cpp/tinker/routines.h‎

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@@ -29,6 +29,16 @@ void bndchg_(double* pdelta);
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void angchg_(double* pdelta);
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#define tinker_f_angchg angchg_
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// alterpol.f
33+
void alterpol_();
34+
#define tinker_f_alterpol alterpol_
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void altpol0a_();
36+
#define tinker_f_altpol0a altpol0a_
37+
void altpol0b_();
38+
#define tinker_f_altpol0b altpol0b_
39+
void rotexpl_(double* xr, double* yr, double* zr, double* p33i, double* p33k, double* ks2i, double* ks2k);
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#define tinker_f_rotexpl rotexpl_
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3242
// analysis.f
3343
void analysis_(double* energy);
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#define tinker_f_analysis analysis_
@@ -238,6 +248,8 @@ void damppot_(double* r, double* alphak, double* dmpk);
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#define tinker_f_damppot damppot_
239249
void damprep_(double* r, double* r2, double* rr1, double* rr3, double* rr5, double* rr7, double* rr9, double* rr11, int* rorder, double* dmpi, double* dmpk, double* dmpik);
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#define tinker_f_damprep damprep_
251+
void dampexpl_(double* r, double* preik, double* alphai, double* alphak, double* s2, double* ds2);
252+
#define tinker_f_dampexpl dampexpl_
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// dcflux.f
243255
void dcflux_(double* pot, double* dcfx, double* dcfy, double* dcfz);
@@ -251,6 +263,16 @@ void deflate_(int* n, int* nv, double* a, double* ev, double* vec);
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void delete_(int* iatom);
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#define tinker_f_delete delete_
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266+
// dexpol.f
267+
void dexpol_();
268+
#define tinker_f_dexpol dexpol_
269+
void dexpol1a_();
270+
#define tinker_f_dexpol1a dexpol1a_
271+
void dexpol1b_();
272+
#define tinker_f_dexpol1b dexpol1b_
273+
void rotdexpl_(double* xr, double* yr, double* zr, double* ai, double* ak);
274+
#define tinker_f_rotdexpl rotdexpl_
275+
254276
// diagq.f
255277
void diagq_(int* n, int* nv, double* dd, double* ev, double* vec);
256278
#define tinker_f_diagq diagq_
@@ -458,6 +480,8 @@ void echarge3f_();
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#define tinker_f_echarge3f echarge3f_
459481
void echarge3g_();
460482
#define tinker_f_echarge3g echarge3g_
483+
void ecrecip3_();
484+
#define tinker_f_ecrecip3 ecrecip3_
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462486
// echgdpl.f
463487
void echgdpl_();
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928952
#define tinker_f_empole3d empole3d_
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void emreal3d_();
930954
#define tinker_f_emreal3d emreal3d_
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void emrecip3_();
956+
#define tinker_f_emrecip3 emrecip3_
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932958
// energy.f
933959
double energy_();
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#define tinker_f_epreal3d epreal3d_
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void epolar3e_();
10501076
#define tinker_f_epolar3e epolar3e_
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void eprecip3_();
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#define tinker_f_eprecip3 eprecip3_
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// erepel.f
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void erepel_();
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void extent_(double* rmax);
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#define tinker_f_extent extent_
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1728+
// kexpol.f
1729+
void kexpol_();
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#define tinker_f_kexpol kexpol_
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// kextra.f
17011733
void kextra_();
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#define tinker_f_kextra kextra_
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#define tinker_f_grid_disp grid_disp_
20452077
void adjust_(int* offset, int* nfft, int* nchk, int* amin, int* amax, int* cmin, int* cmax);
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#define tinker_f_adjust adjust_
2079+
void fphi_pchg_(double* fphi);
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#define tinker_f_fphi_pchg fphi_pchg_
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void fphi_mpole_(double* fphi);
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#define tinker_f_fphi_mpole fphi_mpole_
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void fphi_uind_(double* fdip_phi1, double* fdip_phi2, double* fdip_sum_phi);
@@ -2111,6 +2145,10 @@ void nbondoff_();
21112145
void promo_();
21122146
#define tinker_f_promo promo_
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2148+
// prtdcd.f
2149+
void prtdcd_(int* idcd);
2150+
#define tinker_f_prtdcd prtdcd_
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// prtdyn.f
21152153
void prtdyn_();
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#define tinker_f_prtdyn prtdyn_

‎src/xinfo.cc‎

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@@ -10,7 +10,8 @@ namespace tinker {
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static const char* getSHA1()
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{
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return //
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"3dc966e2"; // Tue May 24 01:30:50 2022 -0500
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"b897fa01"; // Tue Jul 12 23:05:15 2022 -0500
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// "3dc966e2"; // Tue May 24 01:30:50 2022 -0500
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// "023b6174"; // Wed Apr 20 08:10:27 2022 -0500
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// "5aa9948d"; // Wed Dec 15 14:44:53 2021 -0600
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// "3d70a035"; // Fri Nov 12 09:18:37 2021 -0600

‎tinker‎

Submodule tinker updated 87 files

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