NIST Branch (External Field)

cmake/CMakeLists.txt

@@ -144,19 +144,18 @@ set(_FILES
     orbital orbits orient orthog output overlap params paths pbstuf pdb
     phipsi picalc piorbs pistuf pitors pme pmestuf pmpb polar polgrp
     polopt polpcg polpot poltcg polymer potent potfit predict pressure
-    prmkey promo prtarc prtcif prtdyn prterr prtfrc prtint prtmol2 prtpdb
-    prtprm prtseq prtuind prtvel prtxyz ptable qmstuf qrsolve quatfit
-    random rattle readcart readcif readdcd readdyn readgau readgdma
-    readint readmbis readmol readmol2 readpdb readprm readseq readxyz
-    refer repel replica reppot resdue respa restrn rgddyn rgdstep richmond
-    rigid ring rings rmsfit rotbnd rotlist rotpole rxnfld rxnpot scales
-    sdstep search sequen server setprm settle shake shapes shunt sigmoid
-    simplex sizes sktstuf socket solpot solute sort square stodyn strbnd
-    strtor suffix surface surfatom switch syntrn tarray tcgstuf temper
-    tettor tettors titles tncg torphase torpot torque tors torsions tortor
-    tree trimtext tritor tritors unionball unitcell units uprior urey
-    urypot usage valfit vdw vdwpot verlet version vibs virial volume warp
-    xtals xyzatm zatom zclose zcoord
+    prmkey promo prtarc prtcif prtdyn prterr prtint prtmol2 prtpdb prtprm
+    prtseq prtxyz ptable qmstuf qrsolve quatfit random rattle readcart
+    readcif readdcd readdyn readgau readgdma readint readmbis readmol
+    readmol2 readpdb readprm readseq readxyz refer repel replica reppot
+    resdue respa restrn rgddyn rgdstep richmond rigid ring rings rmsfit
+    rotbnd rotlist rotpole rxnfld rxnpot scales sdstep search sequen server
+    setprm settle shake shapes shunt sigmoid simplex sizes sktstuf socket
+    solpot solute sort square stodyn strbnd strtor suffix surface surfatom
+    switch syntrn tarray tcgstuf temper tettor tettors titles tncg
+    torphase torpot torque tors torsions tortor tree trimtext tritor tritors
+    unionball unitcell units uprior urey urypot usage valfit vdw vdwpot
+    verlet version vibs virial volume warp xtals xyzatm zatom zclose zcoord
 )
 
 set(_LIB "")

interface/CMakeLists.txt

@@ -166,6 +166,7 @@ add_library (tinkerObjF OBJECT
 ../source/tortor.f
 ../source/tree.f
 ../source/tritor.f
+../source/uatom.f
 ../source/units.f
 ../source/uprior.f
 ../source/urey.f
@@ -482,14 +483,11 @@ add_library (tinkerObjF OBJECT
 ../source/prtcif.f
 ../source/prtdyn.f
 ../source/prterr.f
-../source/prtfrc.f
 ../source/prtint.f
 ../source/prtmol2.f
 ../source/prtpdb.f
 ../source/prtprm.f
 ../source/prtseq.f
-../source/prtuind.f
-../source/prtvel.f
 ../source/prtxyz.f
 ../source/qrsolve.f
 ../source/quatfit.f
@@ -542,6 +540,7 @@ add_library (tinkerObjF OBJECT
 ../source/trimtext.f
 ../source/tritors.f
 ../source/unionball.f
+../source/uniquetyp.f
 ../source/unitcell.f
 ../source/verlet.f
 ../source/version.f

interface/c/tinker/detail/boxes.hh

@@ -24,6 +24,9 @@ extern double TINKER_MOD(boxes, gamma_sin);
 extern double TINKER_MOD(boxes, gamma_cos);
 extern double TINKER_MOD(boxes, beta_term);
 extern double TINKER_MOD(boxes, gamma_term);
+extern double TINKER_MOD(boxes, xcenter);
+extern double TINKER_MOD(boxes, ycenter);
+extern double TINKER_MOD(boxes, zcenter);
 extern double TINKER_MOD(boxes, lvec)[3][3];
 extern double TINKER_MOD(boxes, recip)[3][3];
 extern int TINKER_MOD(boxes, orthogonal);

interface/c/tinker/detail/extfld.hh

@@ -5,8 +5,11 @@
 #ifdef __cplusplus
 extern "C" {
 #endif
+extern double TINKER_MOD(extfld, exfreq);
 extern double TINKER_MOD(extfld, exfld)[3];
+extern double TINKER_MOD(extfld, texfld)[3];
 extern int TINKER_MOD(extfld, use_exfld);
+extern int TINKER_MOD(extfld, use_exfreq);
 #ifdef __cplusplus
 }
 #endif

interface/c/tinker/detail/moment.hh

@@ -20,6 +20,7 @@ extern double TINKER_MOD(moment, yzqpl);
 extern double TINKER_MOD(moment, zxqpl);
 extern double TINKER_MOD(moment, zyqpl);
 extern double TINKER_MOD(moment, zzqpl);
+extern int* TINKER_MOD(moment, momuse);
 #ifdef __cplusplus
 }
 #endif

interface/c/tinker/detail/output.hh

@@ -5,16 +5,30 @@
 #ifdef __cplusplus
 extern "C" {
 #endif
+extern int TINKER_MOD(output, nonly);
+extern int* TINKER_MOD(output, ionly);
+extern int* TINKER_MOD(output, ionlyinv);
+extern double* TINKER_MOD(output, print3n);
 extern int TINKER_MOD(output, archive);
 extern int TINKER_MOD(output, binary);
 extern int TINKER_MOD(output, noversion);
 extern int TINKER_MOD(output, overwrite);
+extern int TINKER_MOD(output, coordsave);
+extern int TINKER_MOD(output, dynsave);
 extern int TINKER_MOD(output, cyclesave);
+extern int TINKER_MOD(output, onlysave);
 extern int TINKER_MOD(output, arcsave);
 extern int TINKER_MOD(output, dcdsave);
 extern int TINKER_MOD(output, velsave);
 extern int TINKER_MOD(output, frcsave);
 extern int TINKER_MOD(output, uindsave);
+extern int TINKER_MOD(output, ustcsave);
+extern int TINKER_MOD(output, uchgsave);
+extern int TINKER_MOD(output, usyssave);
+extern int TINKER_MOD(output, vsyssave);
+extern int TINKER_MOD(output, udirsave);
+extern int TINKER_MOD(output, defsave);
+extern int TINKER_MOD(output, tefsave);
 extern char TINKER_MOD(output, coordtype)[9];
 #ifdef __cplusplus
 }

interface/c/tinker/detail/uatom.hh

@@ -0,0 +1,17 @@
+#pragma once
+
+#include "macro.hh"
+#include "sizes.hh"
+
+#ifdef __cplusplus
+extern "C" {
+#endif
+extern int TINKER_MOD(uatom, nunique);
+extern int TINKER_MOD(uatom, utype)[TINKER_MOD__maxtyp];
+extern int TINKER_MOD(uatom, utypeinv)[TINKER_MOD__maxtyp];
+extern double TINKER_MOD(uatom, utv1)[TINKER_MOD__maxtyp][3];
+extern double TINKER_MOD(uatom, utv2)[TINKER_MOD__maxtyp][3];
+extern double TINKER_MOD(uatom, utv3)[TINKER_MOD__maxtyp][3];
+#ifdef __cplusplus
+}
+#endif

interface/c/tinker/modc.h

@@ -162,6 +162,7 @@
 #include "detail/tortor.hh"
 #include "detail/tree.hh"
 #include "detail/tritor.hh"
+#include "detail/uatom.hh"
 #include "detail/units.hh"
 #include "detail/uprior.hh"
 #include "detail/urey.hh"

interface/c/tinker/routines.h

@@ -20,6 +20,10 @@ void tinkerFortranRuntimeEnd();
 // active.f
 void active_();
 #define tinker_f_active active_
+void saveonly_();
+#define tinker_f_saveonly saveonly_
+void msystem_();
+#define tinker_f_msystem msystem_
 
 // alterchg.f
 void alterchg_();
@@ -108,6 +112,8 @@ void calendar_(int* year, int* month, int* day, int* hour, int* minute, int* sec
 // center.f
 void center_(int* n1, double* x1, double* y1, double* z1, int* n2, double* x2, double* y2, double* z2, double* xmid, double* ymid, double* zmid);
 #define tinker_f_center center_
+void compcent_(double* xcm, double* ycm, double* zcm);
+#define tinker_f_compcent compcent_
 
 // chkpole.f
 void chkpole_();
@@ -1970,6 +1976,8 @@ void moments_(char* mode, tinker_fchar_len_t mode_cap);
 inline void tinker_f_moments(tinker_fchars mode) {
     return moments_(mode.string, mode.capacity);
 }
+void dmoments_(double* xm, double* ym, double* zm, double* xustc, double* yustc, double* zustc, double* xuind, double* yuind, double* zuind, double* xuchg, double* yuchg, double* zuchg);
+#define tinker_f_dmoments dmoments_
 
 // mutate.f
 void mutate_();
@@ -2247,12 +2255,6 @@ void prtdyn_();
 void prterr_();
 #define tinker_f_prterr prterr_
 
-// prtfrc.f
-void prtfrc_(int* ifrc);
-#define tinker_f_prtfrc prtfrc_
-void prtdcdf_(int* idcd, int* first);
-#define tinker_f_prtdcdf prtdcdf_
-
 // prtint.f
 void prtint_(int* izmt);
 #define tinker_f_prtint prtint_
@@ -2277,23 +2279,23 @@ void prtprm_(int* itxt);
 void prtseq_(int* iseq);
 #define tinker_f_prtseq prtseq_
 
-// prtuind.f
-void prtuind_(int* iind);
-#define tinker_f_prtuind prtuind_
-void prtdcdu_(int* idcd, int* first);
-#define tinker_f_prtdcdu prtdcdu_
-
-// prtvel.f
-void prtvel_(int* ivel);
-#define tinker_f_prtvel prtvel_
-void prtdcdv_(int* idcd, int* first);
-#define tinker_f_prtdcdv prtdcdv_
-
 // prtxyz.f
 void prtxyz_(int* ixyz);
 #define tinker_f_prtxyz prtxyz_
+void prtvec3_(int* iunit, char* mode, tinker_fchar_len_t mode_cap);
+inline void tinker_f_prtvec3(int* iunit, tinker_fchars mode) {
+    return prtvec3_(iunit, mode.string, mode.capacity);
+}
+void copyvec3_(double* print3n, char* mode, tinker_fchar_len_t mode_cap);
+inline void tinker_f_copyvec3(double* print3n, tinker_fchars mode) {
+    return copyvec3_(print3n, mode.string, mode.capacity);
+}
 void prtdcd_(int* idcd, int* first);
 #define tinker_f_prtdcd prtdcd_
+void prtdcdv3_(int* idcd, int* first, char* mode, tinker_fchar_len_t mode_cap);
+inline void tinker_f_prtdcdv3(int* idcd, int* first, tinker_fchars mode) {
+    return prtdcdv3_(idcd, first, mode.string, mode.capacity);
+}
 
 // qrsolve.f
 void qrfact_(int* n, int* m, double* a, int* pivot, int* ipvt, double* rdiag);
@@ -2913,6 +2915,12 @@ void addbogus_(double* bcoord, double* brad);
 void tetra_volume_(double* r12sq, double* r13sq, double* r14sq, double* r23sq, double* r24sq, double* r34sq, double* vol);
 #define tinker_f_tetra_volume tetra_volume_
 
+// uniquetyp.f
+void uniquetyp_();
+#define tinker_f_uniquetyp uniquetyp_
+void velunique_();
+#define tinker_f_velunique velunique_
+
 // unitcell.f
 void unitcell_();
 #define tinker_f_unitcell unitcell_

interface/cpp/tinker/detail/boxes.hh

@@ -22,6 +22,9 @@ extern double& gamma_sin;
 extern double& gamma_cos;
 extern double& beta_term;
 extern double& gamma_term;
+extern double& xcenter;
+extern double& ycenter;
+extern double& zcenter;
 extern double (&lvec)[3][3];
 extern double (&recip)[3][3];
 extern int& orthogonal;
@@ -53,6 +56,9 @@ extern "C" double TINKER_MOD(boxes, gamma_sin);
 extern "C" double TINKER_MOD(boxes, gamma_cos);
 extern "C" double TINKER_MOD(boxes, beta_term);
 extern "C" double TINKER_MOD(boxes, gamma_term);
+extern "C" double TINKER_MOD(boxes, xcenter);
+extern "C" double TINKER_MOD(boxes, ycenter);
+extern "C" double TINKER_MOD(boxes, zcenter);
 extern "C" double TINKER_MOD(boxes, lvec)[3][3];
 extern "C" double TINKER_MOD(boxes, recip)[3][3];
 extern "C" int TINKER_MOD(boxes, orthogonal);
@@ -83,6 +89,9 @@ double& gamma_sin = TINKER_MOD(boxes, gamma_sin);
 double& gamma_cos = TINKER_MOD(boxes, gamma_cos);
 double& beta_term = TINKER_MOD(boxes, beta_term);
 double& gamma_term = TINKER_MOD(boxes, gamma_term);
+double& xcenter = TINKER_MOD(boxes, xcenter);
+double& ycenter = TINKER_MOD(boxes, ycenter);
+double& zcenter = TINKER_MOD(boxes, zcenter);
 double (&lvec)[3][3] = TINKER_MOD(boxes, lvec);
 double (&recip)[3][3] = TINKER_MOD(boxes, recip);
 int& orthogonal = TINKER_MOD(boxes, orthogonal);

interface/cpp/tinker/detail/extfld.hh

@@ -3,14 +3,23 @@
 #include "macro.hh"
 
 namespace tinker { namespace extfld {
+extern double& exfreq;
 extern double (&exfld)[3];
+extern double (&texfld)[3];
 extern int& use_exfld;
+extern int& use_exfreq;
 
 #ifdef TINKER_FORTRAN_MODULE_CPP
+extern "C" double TINKER_MOD(extfld, exfreq);
 extern "C" double TINKER_MOD(extfld, exfld)[3];
+extern "C" double TINKER_MOD(extfld, texfld)[3];
 extern "C" int TINKER_MOD(extfld, use_exfld);
+extern "C" int TINKER_MOD(extfld, use_exfreq);
 
+double& exfreq = TINKER_MOD(extfld, exfreq);
 double (&exfld)[3] = TINKER_MOD(extfld, exfld);
+double (&texfld)[3] = TINKER_MOD(extfld, texfld);
 int& use_exfld = TINKER_MOD(extfld, use_exfld);
+int& use_exfreq = TINKER_MOD(extfld, use_exfreq);
 #endif
 } }

interface/cpp/tinker/detail/moment.hh

@@ -18,6 +18,7 @@ extern double& yzqpl;
 extern double& zxqpl;
 extern double& zyqpl;
 extern double& zzqpl;
+extern int*& momuse;
 
 #ifdef TINKER_FORTRAN_MODULE_CPP
 extern "C" double TINKER_MOD(moment, netchg);
@@ -35,6 +36,7 @@ extern "C" double TINKER_MOD(moment, yzqpl);
 extern "C" double TINKER_MOD(moment, zxqpl);
 extern "C" double TINKER_MOD(moment, zyqpl);
 extern "C" double TINKER_MOD(moment, zzqpl);
+extern "C" int* TINKER_MOD(moment, momuse);
 
 double& netchg = TINKER_MOD(moment, netchg);
 double& netdpl = TINKER_MOD(moment, netdpl);
@@ -51,5 +53,6 @@ double& yzqpl = TINKER_MOD(moment, yzqpl);
 double& zxqpl = TINKER_MOD(moment, zxqpl);
 double& zyqpl = TINKER_MOD(moment, zyqpl);
 double& zzqpl = TINKER_MOD(moment, zzqpl);
+int*& momuse = TINKER_MOD(moment, momuse);
 #endif
 } }